Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402260/Gau-17360.inp" -scrdir="/scratch/webmo-13362/402260/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17361. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Aug-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- C10H12O ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 C 9 B13 8 A12 7 D11 0 C 14 B14 9 A13 8 D12 0 H 15 B15 14 A14 9 D13 0 H 15 B16 14 A15 9 D14 0 H 15 B17 14 A16 9 D15 0 O 14 B18 15 A17 16 D16 0 H 8 B19 7 A18 6 D17 0 H 7 B20 6 A19 11 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.09 B12 1.09 B13 1.54 B14 1.54 B15 1.09 B16 1.09 B17 1.09 B18 1.275 B19 1.09 B20 1.09 B21 1.09 B22 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 109.47122 A15 109.47122 A16 109.47122 A17 120. A18 120. A19 120. A20 109.47122 A21 109.47122 D1 120. D2 -120. D3 180. D4 0. D5 -180. D6 0. D7 0. D8 0. D9 180. D10 180. D11 -180. D12 180. D13 180. D14 -60. D15 60. D16 0. D17 -180. D18 180. D19 60. D20 -60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,22) 1.09 estimate D2E/DX2 ! ! R4 R(1,23) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.4245 estimate D2E/DX2 ! ! R9 R(6,11) 1.4245 estimate D2E/DX2 ! ! R10 R(7,8) 1.4245 estimate D2E/DX2 ! ! R11 R(7,21) 1.09 estimate D2E/DX2 ! ! R12 R(8,9) 1.4245 estimate D2E/DX2 ! ! R13 R(8,20) 1.09 estimate D2E/DX2 ! ! R14 R(9,10) 1.4245 estimate D2E/DX2 ! ! R15 R(9,14) 1.54 estimate D2E/DX2 ! ! R16 R(10,11) 1.4245 estimate D2E/DX2 ! ! R17 R(10,13) 1.09 estimate D2E/DX2 ! ! R18 R(11,12) 1.09 estimate D2E/DX2 ! ! R19 R(14,15) 1.54 estimate D2E/DX2 ! ! R20 R(14,19) 1.275 estimate D2E/DX2 ! ! R21 R(15,16) 1.09 estimate D2E/DX2 ! ! R22 R(15,17) 1.09 estimate D2E/DX2 ! ! R23 R(15,18) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,22) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,23) 109.4712 estimate D2E/DX2 ! ! A6 A(22,1,23) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,11) 120.0 estimate D2E/DX2 ! ! A15 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A16 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(6,7,21) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,21) 120.0 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(7,8,20) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,20) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,14) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A26 A(9,10,13) 120.0 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.0 estimate D2E/DX2 ! ! A28 A(6,11,10) 120.0 estimate D2E/DX2 ! ! A29 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A30 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A31 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A32 A(9,14,19) 120.0 estimate D2E/DX2 ! ! A33 A(15,14,19) 120.0 estimate D2E/DX2 ! ! A34 A(14,15,16) 109.4712 estimate D2E/DX2 ! ! A35 A(14,15,17) 109.4712 estimate D2E/DX2 ! ! A36 A(14,15,18) 109.4712 estimate D2E/DX2 ! ! A37 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A38 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A39 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(22,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(22,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(23,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(23,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,6,11) 180.0 estimate D2E/DX2 ! ! D12 D(22,1,6,7) 120.0 estimate D2E/DX2 ! ! D13 D(22,1,6,11) -60.0 estimate D2E/DX2 ! ! D14 D(23,1,6,7) -120.0 estimate D2E/DX2 ! ! D15 D(23,1,6,11) 60.0 estimate D2E/DX2 ! ! D16 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D17 D(1,6,7,21) 0.0 estimate D2E/DX2 ! ! D18 D(11,6,7,8) 0.0 estimate D2E/DX2 ! ! D19 D(11,6,7,21) 180.0 estimate D2E/DX2 ! ! D20 D(1,6,11,10) 180.0 estimate D2E/DX2 ! ! D21 D(1,6,11,12) 0.0 estimate D2E/DX2 ! ! D22 D(7,6,11,10) 0.0 estimate D2E/DX2 ! ! D23 D(7,6,11,12) 180.0 estimate D2E/DX2 ! ! D24 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D25 D(6,7,8,20) 180.0 estimate D2E/DX2 ! ! D26 D(21,7,8,9) 180.0 estimate D2E/DX2 ! ! D27 D(21,7,8,20) 0.0 estimate D2E/DX2 ! ! D28 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D29 D(7,8,9,14) 180.0 estimate D2E/DX2 ! ! D30 D(20,8,9,10) 180.0 estimate D2E/DX2 ! ! D31 D(20,8,9,14) 0.0 estimate D2E/DX2 ! ! D32 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D33 D(8,9,10,13) 180.0 estimate D2E/DX2 ! ! D34 D(14,9,10,11) 180.0 estimate D2E/DX2 ! ! D35 D(14,9,10,13) 0.0 estimate D2E/DX2 ! ! D36 D(8,9,14,15) 180.0 estimate D2E/DX2 ! ! D37 D(8,9,14,19) 0.0 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 0.0 estimate D2E/DX2 ! ! D39 D(10,9,14,19) 180.0 estimate D2E/DX2 ! ! D40 D(9,10,11,6) 0.0 estimate D2E/DX2 ! ! D41 D(9,10,11,12) -180.0 estimate D2E/DX2 ! ! D42 D(13,10,11,6) 180.0 estimate D2E/DX2 ! ! D43 D(13,10,11,12) 0.0 estimate D2E/DX2 ! ! D44 D(9,14,15,16) 180.0 estimate D2E/DX2 ! ! D45 D(9,14,15,17) -60.0 estimate D2E/DX2 ! ! D46 D(9,14,15,18) 60.0 estimate D2E/DX2 ! ! D47 D(19,14,15,16) 0.0 estimate D2E/DX2 ! ! D48 D(19,14,15,17) 120.0 estimate D2E/DX2 ! ! D49 D(19,14,15,18) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 121 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 6 0 -2.534659 0.000000 0.412349 8 6 0 -3.877691 0.000000 -0.062484 9 6 0 -4.137989 0.000000 -1.463000 10 6 0 -3.055255 0.000000 -2.388683 11 6 0 -1.712224 0.000000 -1.913849 12 1 0 -0.883737 0.000000 -2.622164 13 1 0 -3.254430 0.000000 -3.460331 14 6 0 -5.589915 0.000000 -1.976333 15 6 0 -5.871318 0.000000 -3.490405 16 1 0 -6.948069 0.000000 -3.659837 17 1 0 -5.432530 0.889981 -3.941513 18 1 0 -5.432530 -0.889981 -3.941513 19 8 0 -6.559016 0.000000 -1.147800 20 1 0 -4.706178 0.000000 0.645831 21 1 0 -2.335484 0.000000 1.483997 22 1 0 0.513831 -0.889981 -0.363333 23 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 C 2.567982 2.774184 3.861757 2.664366 2.664366 8 C 3.878194 4.195765 5.284593 3.996506 3.996506 9 C 4.389000 5.112823 6.165724 5.025812 5.025812 10 C 3.878194 4.976860 5.923818 5.066785 5.066785 11 C 2.567982 3.854969 4.698708 4.098670 4.098670 12 H 2.767081 4.254950 4.912593 4.626989 4.626989 13 H 4.750285 5.966123 6.863323 6.088665 6.088665 14 C 5.929000 6.603919 7.670993 6.450621 6.450621 15 C 6.830469 7.731581 8.757188 7.654224 7.654224 16 H 7.853029 8.678362 9.724256 8.552213 8.552213 17 H 6.770522 7.768618 8.757190 7.639099 7.843730 18 H 6.770522 7.768618 8.757190 7.843730 7.639099 19 O 6.658689 7.088368 8.177231 6.829769 6.829769 20 H 4.750285 4.790370 5.870113 4.466447 4.466447 21 H 2.767081 2.336156 3.389188 2.070346 2.070346 22 H 1.090000 2.163046 2.488748 3.059760 2.488748 23 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 C 2.467306 2.849000 2.467306 1.424500 0.000000 11 C 1.424500 2.467306 2.849000 2.467306 1.424500 12 H 2.184034 3.454536 3.939000 3.454536 2.184034 13 H 3.454536 3.939000 3.454536 2.184034 1.090000 14 C 4.389000 3.878194 2.567982 1.540000 2.567982 15 C 5.328600 5.134665 3.965500 2.667358 3.023905 16 H 6.333094 6.005072 4.729500 3.566881 4.095098 17 H 5.328198 5.305265 4.272757 2.934438 2.975699 18 H 5.328198 5.305265 4.272757 2.934438 2.975699 19 O 5.146350 4.316192 2.892649 2.441460 3.717006 20 H 3.454536 2.184034 1.090000 2.184034 3.454536 21 H 2.184034 1.090000 2.184034 3.454536 3.939000 22 H 2.163046 3.269104 4.490884 4.862177 4.199105 23 H 2.163046 3.269104 4.490884 4.862177 4.199105 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 2.184034 2.514500 0.000000 14 C 3.878194 4.750285 2.767081 0.000000 15 C 4.447875 5.062589 2.617060 1.540000 0.000000 16 H 5.519289 6.152470 3.699023 2.163046 1.090000 17 H 4.329453 4.819156 2.401608 2.163046 1.090000 18 H 4.329453 4.819156 2.401608 2.163046 1.090000 19 O 4.906957 5.863663 4.033371 1.275000 2.441460 20 H 3.939000 5.029000 4.355242 2.767081 4.297208 21 H 3.454536 4.355242 5.029000 4.750285 6.103015 22 H 2.855081 2.801353 4.958150 6.375700 7.165247 23 H 2.855081 2.801353 4.958150 6.375700 7.165247 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 19 O 2.541985 3.140998 3.140998 0.000000 20 H 4.854364 4.728993 4.728993 2.578783 0.000000 21 H 6.909050 6.310303 6.310303 4.976402 2.514500 22 H 8.206032 7.164555 6.939926 7.171654 5.390637 23 H 8.206032 6.939926 7.164555 7.171654 5.390637 21 22 23 21 H 0.000000 22 H 3.510455 0.000000 23 H 3.510455 1.779963 0.000000 Stoichiometry C10H12O Framework group CS[SG(C10H6O),X(H6)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111921 3.272650 0.000000 2 6 0 1.340005 3.785983 0.000000 3 1 0 1.340005 4.875983 0.000000 4 1 0 1.853835 3.422650 0.889981 5 1 0 1.853835 3.422650 -0.889981 6 6 0 -0.111921 1.732650 0.000000 7 6 0 1.121732 1.020400 0.000000 8 6 0 1.121732 -0.404100 0.000000 9 6 0 -0.111921 -1.116350 0.000000 10 6 0 -1.345575 -0.404100 0.000000 11 6 0 -1.345575 1.020400 0.000000 12 1 0 -2.289542 1.565400 0.000000 13 1 0 -2.289542 -0.949100 0.000000 14 6 0 -0.111921 -2.656350 0.000000 15 6 0 -1.445601 -3.426350 0.000000 16 1 0 -1.246425 -4.497998 0.000000 17 1 0 -2.017172 -3.163026 0.889981 18 1 0 -2.017172 -3.163026 -0.889981 19 8 0 0.992261 -3.293850 0.000000 20 1 0 2.065699 -0.949100 0.000000 21 1 0 2.065699 1.565400 0.000000 22 1 0 -0.625752 3.635983 -0.889981 23 1 0 -0.625752 3.635983 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0290673 0.5503723 0.4698956 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 279 symmetry adapted cartesian basis functions of A' symmetry. There are 112 symmetry adapted cartesian basis functions of A" symmetry. There are 257 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 369 basis functions, 558 primitive gaussians, 391 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 556.2529646990 Hartrees. NAtoms= 23 NActive= 23 NUniq= 20 SFac= 1.32D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 369 RedAO= T EigKep= 1.02D-06 NBF= 257 112 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 257 112 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -463.648065879 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11203 -10.27459 -10.20504 -10.20093 -10.19974 Alpha occ. eigenvalues -- -10.19443 -10.19328 -10.19006 -10.18688 -10.18102 Alpha occ. eigenvalues -- -10.16984 -1.01185 -0.86342 -0.80346 -0.75824 Alpha occ. eigenvalues -- -0.75325 -0.72477 -0.65465 -0.61793 -0.59714 Alpha occ. eigenvalues -- -0.55620 -0.50304 -0.47190 -0.47011 -0.46546 Alpha occ. eigenvalues -- -0.45486 -0.44673 -0.43336 -0.42043 -0.40675 Alpha occ. eigenvalues -- -0.38404 -0.38335 -0.37822 -0.36951 -0.35027 Alpha occ. eigenvalues -- -0.34799 -0.34399 -0.26616 -0.25732 -0.25588 Alpha virt. eigenvalues -- -0.07135 -0.03302 -0.00330 0.00568 0.00983 Alpha virt. eigenvalues -- 0.01442 0.02662 0.03474 0.03949 0.04494 Alpha virt. eigenvalues -- 0.05080 0.05159 0.05681 0.06941 0.07218 Alpha virt. eigenvalues -- 0.07984 0.08118 0.08838 0.09985 0.10244 Alpha virt. eigenvalues -- 0.10573 0.10666 0.12001 0.12835 0.12870 Alpha virt. eigenvalues -- 0.13864 0.14224 0.14382 0.14650 0.15878 Alpha virt. eigenvalues -- 0.15949 0.16745 0.17240 0.18001 0.18574 Alpha virt. eigenvalues -- 0.18828 0.18896 0.19389 0.19531 0.19939 Alpha virt. eigenvalues -- 0.20483 0.20686 0.20944 0.21476 0.22810 Alpha virt. eigenvalues -- 0.23279 0.23690 0.23779 0.24108 0.24392 Alpha virt. eigenvalues -- 0.24930 0.25719 0.26937 0.27161 0.27792 Alpha virt. eigenvalues -- 0.29016 0.29214 0.30377 0.30730 0.31112 Alpha virt. eigenvalues -- 0.32506 0.32729 0.33296 0.33695 0.37321 Alpha virt. eigenvalues -- 0.37864 0.38409 0.39449 0.41459 0.41555 Alpha virt. eigenvalues -- 0.43978 0.44037 0.44651 0.47275 0.47778 Alpha virt. eigenvalues -- 0.49300 0.50631 0.50890 0.52217 0.52609 Alpha virt. eigenvalues -- 0.53123 0.53123 0.54247 0.54556 0.55533 Alpha virt. eigenvalues -- 0.56015 0.57173 0.58254 0.59514 0.59819 Alpha virt. eigenvalues -- 0.59999 0.60325 0.61065 0.62496 0.63493 Alpha virt. eigenvalues -- 0.63876 0.64623 0.64688 0.64757 0.66193 Alpha virt. eigenvalues -- 0.67198 0.67789 0.68706 0.68927 0.70077 Alpha virt. eigenvalues -- 0.71040 0.71226 0.72332 0.73262 0.74548 Alpha virt. eigenvalues -- 0.75293 0.76073 0.77978 0.78601 0.79657 Alpha virt. eigenvalues -- 0.80709 0.82303 0.82996 0.83146 0.83854 Alpha virt. eigenvalues -- 0.84903 0.85873 0.88079 0.89312 0.91980 Alpha virt. eigenvalues -- 0.94278 0.96185 0.98557 0.98660 0.99388 Alpha virt. eigenvalues -- 1.00837 1.03108 1.03753 1.04036 1.05230 Alpha virt. eigenvalues -- 1.06959 1.10167 1.11699 1.12650 1.13266 Alpha virt. eigenvalues -- 1.15852 1.16077 1.17380 1.18642 1.18986 Alpha virt. eigenvalues -- 1.20171 1.20558 1.22665 1.24393 1.24963 Alpha virt. eigenvalues -- 1.25350 1.26548 1.29291 1.30086 1.30361 Alpha virt. eigenvalues -- 1.30789 1.31614 1.32814 1.34563 1.34834 Alpha virt. eigenvalues -- 1.37089 1.40186 1.42723 1.43849 1.45176 Alpha virt. eigenvalues -- 1.45858 1.49702 1.51506 1.53205 1.58359 Alpha virt. eigenvalues -- 1.62742 1.63048 1.64629 1.66782 1.69426 Alpha virt. eigenvalues -- 1.70149 1.72758 1.73033 1.74141 1.74148 Alpha virt. eigenvalues -- 1.75980 1.79629 1.81172 1.82183 1.83718 Alpha virt. eigenvalues -- 1.84955 1.93084 1.93945 1.95341 1.96039 Alpha virt. eigenvalues -- 1.99362 2.03246 2.05033 2.10716 2.17344 Alpha virt. eigenvalues -- 2.17816 2.18607 2.22029 2.22325 2.24254 Alpha virt. eigenvalues -- 2.27640 2.29806 2.32169 2.33368 2.35643 Alpha virt. eigenvalues -- 2.36724 2.36836 2.38544 2.39185 2.41984 Alpha virt. eigenvalues -- 2.45264 2.50203 2.54096 2.56297 2.58529 Alpha virt. eigenvalues -- 2.61391 2.62199 2.62321 2.65023 2.71714 Alpha virt. eigenvalues -- 2.72623 2.72899 2.75293 2.77127 2.78310 Alpha virt. eigenvalues -- 2.78608 2.80372 2.84967 2.87086 2.88384 Alpha virt. eigenvalues -- 2.88968 2.89738 2.90125 2.93503 2.97857 Alpha virt. eigenvalues -- 3.00642 3.01243 3.04733 3.07634 3.08743 Alpha virt. eigenvalues -- 3.09711 3.13116 3.15147 3.16729 3.20036 Alpha virt. eigenvalues -- 3.21859 3.25676 3.25934 3.27333 3.31233 Alpha virt. eigenvalues -- 3.31888 3.32900 3.34980 3.37303 3.39101 Alpha virt. eigenvalues -- 3.39723 3.40160 3.41035 3.41685 3.44496 Alpha virt. eigenvalues -- 3.45883 3.47587 3.48193 3.49755 3.50703 Alpha virt. eigenvalues -- 3.51488 3.51802 3.54093 3.54286 3.56732 Alpha virt. eigenvalues -- 3.58913 3.59690 3.60828 3.61739 3.61809 Alpha virt. eigenvalues -- 3.63928 3.65460 3.65766 3.69679 3.71268 Alpha virt. eigenvalues -- 3.71286 3.73553 3.77120 3.77242 3.78523 Alpha virt. eigenvalues -- 3.81894 3.88171 3.90588 3.93031 3.96640 Alpha virt. eigenvalues -- 3.97979 4.05225 4.09056 4.10467 4.11896 Alpha virt. eigenvalues -- 4.13030 4.17049 4.20159 4.20798 4.25670 Alpha virt. eigenvalues -- 4.28078 4.28850 4.33286 4.47593 4.50484 Alpha virt. eigenvalues -- 4.58983 4.61379 4.75639 4.86515 5.06940 Alpha virt. eigenvalues -- 5.17972 5.34142 5.91180 6.80999 6.86901 Alpha virt. eigenvalues -- 7.03029 7.25852 7.26554 23.68872 23.83895 Alpha virt. eigenvalues -- 23.88594 23.94323 23.99068 24.00093 24.06882 Alpha virt. eigenvalues -- 24.08708 24.13486 24.20472 50.01882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.513897 -0.264032 0.006097 -0.035143 -0.035143 -0.844445 2 C -0.264032 5.424191 0.369021 0.422481 0.422481 0.242038 3 H 0.006097 0.369021 0.564388 -0.024800 -0.024800 -0.000680 4 H -0.035143 0.422481 -0.024800 0.566751 -0.039467 -0.022157 5 H -0.035143 0.422481 -0.024800 -0.039467 0.566751 -0.022157 6 C -0.844445 0.242038 -0.000680 -0.022157 -0.022157 6.655402 7 C 0.067436 0.189501 0.002239 -0.031100 -0.031100 0.196326 8 C 0.427705 -0.118330 0.001123 0.023480 0.023480 -0.092996 9 C -0.175004 0.032977 -0.001513 -0.001186 -0.001186 -0.679465 10 C 0.279507 -0.079854 0.003202 -0.004538 -0.004538 0.478928 11 C -0.384121 -0.133755 -0.004438 0.021167 0.021167 -0.527493 12 H 0.000704 0.000671 -0.000030 0.000035 0.000035 -0.039242 13 H 0.004012 -0.000055 0.000000 0.000000 0.000000 0.021592 14 C -0.016052 0.006232 -0.000072 0.000476 0.000476 -0.158103 15 C 0.010662 -0.001140 0.000005 0.000001 0.000001 0.053597 16 H -0.000069 0.000003 0.000000 0.000000 0.000000 -0.001571 17 H 0.000032 0.000007 0.000000 0.000000 0.000000 -0.001591 18 H 0.000032 0.000007 0.000000 0.000000 0.000000 -0.001591 19 O 0.003165 -0.000261 0.000000 0.000001 0.000001 0.023697 20 H -0.000746 0.001031 -0.000001 0.000015 0.000015 0.026000 21 H 0.025501 -0.024675 0.000528 -0.002082 -0.002082 -0.108457 22 H 0.417047 -0.032200 -0.004886 0.008173 -0.007967 -0.042041 23 H 0.417047 -0.032200 -0.004886 -0.007967 0.008173 -0.042041 7 8 9 10 11 12 1 C 0.067436 0.427705 -0.175004 0.279507 -0.384121 0.000704 2 C 0.189501 -0.118330 0.032977 -0.079854 -0.133755 0.000671 3 H 0.002239 0.001123 -0.001513 0.003202 -0.004438 -0.000030 4 H -0.031100 0.023480 -0.001186 -0.004538 0.021167 0.000035 5 H -0.031100 0.023480 -0.001186 -0.004538 0.021167 0.000035 6 C 0.196326 -0.092996 -0.679465 0.478928 -0.527493 -0.039242 7 C 8.354189 -2.096968 -0.190901 -0.430525 -0.260775 0.027956 8 C -2.096968 9.488844 0.182629 -0.789836 -0.581733 -0.008391 9 C -0.190901 0.182629 6.947119 -0.478713 0.251134 0.011192 10 C -0.430525 -0.789836 -0.478713 9.446594 -2.136257 0.000457 11 C -0.260775 -0.581733 0.251134 -2.136257 9.134249 0.339860 12 H 0.027956 -0.008391 0.011192 0.000457 0.339860 0.576517 13 H -0.006337 0.015995 -0.095299 0.385094 0.005748 -0.004875 14 C 0.494488 -0.746782 -0.693787 0.107308 0.636152 -0.003625 15 C -0.058029 -0.041646 0.163356 0.145193 -0.179110 0.001708 16 H 0.003711 -0.000859 -0.023682 -0.006503 0.001891 -0.000001 17 H -0.000876 0.009138 -0.011595 -0.019682 0.021476 -0.000005 18 H -0.000876 0.009138 -0.011595 -0.019682 0.021476 -0.000005 19 O 0.023457 0.144624 -0.086364 -0.108158 -0.016468 0.000017 20 H -0.083710 0.447460 -0.056984 0.007501 -0.002818 0.000075 21 H 0.413322 0.001803 0.018350 0.001082 0.005885 -0.000378 22 H -0.007044 0.005907 0.002143 -0.013952 -0.005329 0.001847 23 H -0.007044 0.005907 0.002143 -0.013952 -0.005329 0.001847 13 14 15 16 17 18 1 C 0.004012 -0.016052 0.010662 -0.000069 0.000032 0.000032 2 C -0.000055 0.006232 -0.001140 0.000003 0.000007 0.000007 3 H 0.000000 -0.000072 0.000005 0.000000 0.000000 0.000000 4 H 0.000000 0.000476 0.000001 0.000000 0.000000 0.000000 5 H 0.000000 0.000476 0.000001 0.000000 0.000000 0.000000 6 C 0.021592 -0.158103 0.053597 -0.001571 -0.001591 -0.001591 7 C -0.006337 0.494488 -0.058029 0.003711 -0.000876 -0.000876 8 C 0.015995 -0.746782 -0.041646 -0.000859 0.009138 0.009138 9 C -0.095299 -0.693787 0.163356 -0.023682 -0.011595 -0.011595 10 C 0.385094 0.107308 0.145193 -0.006503 -0.019682 -0.019682 11 C 0.005748 0.636152 -0.179110 0.001891 0.021476 0.021476 12 H -0.004875 -0.003625 0.001708 -0.000001 -0.000005 -0.000005 13 H 0.577705 0.014370 -0.020049 0.000132 -0.000598 -0.000598 14 C 0.014370 6.180741 -0.381010 -0.011062 -0.017572 -0.017572 15 C -0.020049 -0.381010 5.614425 0.419343 0.384570 0.384570 16 H 0.000132 -0.011062 0.419343 0.506388 -0.021876 -0.021876 17 H -0.000598 -0.017572 0.384570 -0.021876 0.549013 -0.032980 18 H -0.000598 -0.017572 0.384570 -0.021876 -0.032980 0.549013 19 O 0.000186 0.276398 -0.047201 0.002546 0.002558 0.002558 20 H -0.000327 -0.005889 0.005548 -0.000019 0.000002 0.000002 21 H 0.000096 -0.000508 0.000054 0.000000 0.000000 0.000000 22 H -0.000009 0.000334 -0.000019 0.000000 0.000000 0.000000 23 H -0.000009 0.000334 -0.000019 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.003165 -0.000746 0.025501 0.417047 0.417047 2 C -0.000261 0.001031 -0.024675 -0.032200 -0.032200 3 H 0.000000 -0.000001 0.000528 -0.004886 -0.004886 4 H 0.000001 0.000015 -0.002082 0.008173 -0.007967 5 H 0.000001 0.000015 -0.002082 -0.007967 0.008173 6 C 0.023697 0.026000 -0.108457 -0.042041 -0.042041 7 C 0.023457 -0.083710 0.413322 -0.007044 -0.007044 8 C 0.144624 0.447460 0.001803 0.005907 0.005907 9 C -0.086364 -0.056984 0.018350 0.002143 0.002143 10 C -0.108158 0.007501 0.001082 -0.013952 -0.013952 11 C -0.016468 -0.002818 0.005885 -0.005329 -0.005329 12 H 0.000017 0.000075 -0.000378 0.001847 0.001847 13 H 0.000186 -0.000327 0.000096 -0.000009 -0.000009 14 C 0.276398 -0.005889 -0.000508 0.000334 0.000334 15 C -0.047201 0.005548 0.000054 -0.000019 -0.000019 16 H 0.002546 -0.000019 0.000000 0.000000 0.000000 17 H 0.002558 0.000002 0.000000 0.000000 0.000000 18 H 0.002558 0.000002 0.000000 0.000000 0.000000 19 O 8.243286 0.007265 0.000133 0.000000 0.000000 20 H 0.007265 0.526283 -0.004139 0.000017 0.000017 21 H 0.000133 -0.004139 0.568878 -0.000096 -0.000096 22 H 0.000000 0.000017 -0.000096 0.593232 -0.043922 23 H 0.000000 0.000017 -0.000096 -0.043922 0.593232 Mulliken charges: 1 1 C -0.418089 2 C -0.424139 3 H 0.119502 4 H 0.125860 5 H 0.125860 6 C 0.886452 7 C -0.567338 8 C -0.309690 9 C 0.896231 10 C -0.748674 11 C -0.222577 12 H 0.093628 13 H 0.103227 14 C 0.334725 15 C -0.454811 16 H 0.153504 17 H 0.139979 18 H 0.139979 19 O -0.471440 20 H 0.133400 21 H 0.106884 22 H 0.128764 23 H 0.128764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.160561 2 C -0.052918 6 C 0.886452 7 C -0.460454 8 C -0.176290 9 C 0.896231 10 C -0.645448 11 C -0.128949 14 C 0.334725 15 C -0.021348 19 O -0.471440 Electronic spatial extent (au): = 2369.8106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5260 Y= 3.1449 Z= 0.0000 Tot= 4.0337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4036 YY= -69.4526 ZZ= -68.9551 XY= 9.3529 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8669 YY= -2.1822 ZZ= -1.6846 XY= 9.3529 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5664 YYY= 35.9101 ZZZ= 0.0000 XYY= -33.5419 XXY= 1.0132 XXZ= 0.0000 XZZ= 0.5272 YZZ= -4.1988 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -568.4710 YYYY= -2605.5964 ZZZZ= -98.9684 XXXY= -166.9388 XXXZ= 0.0000 YYYX= -65.7734 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -539.9129 XXZZ= -117.8846 YYZZ= -437.1000 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -54.3463 N-N= 5.562529646990D+02 E-N=-2.189825299169D+03 KE= 4.608739647509D+02 Symmetry A' KE= 4.447822790078D+02 Symmetry A" KE= 1.609168574313D+01 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 -0.023706183 0.000000000 0.011825992 2 6 0.011992751 0.000000000 -0.010299887 3 1 -0.000299032 0.000000000 0.003487855 4 1 0.002459023 -0.000436273 0.004012964 5 1 0.002459023 0.000436273 0.004012964 6 6 -0.004096140 0.000000000 -0.006647297 7 6 -0.015589770 0.000000000 -0.028137841 8 6 0.021344320 0.000000000 -0.009401518 9 6 -0.006834057 0.000000000 -0.005453579 10 6 0.012679101 0.000000000 0.022499103 11 6 -0.026117513 0.000000000 0.012366452 12 1 -0.003119737 0.000000000 0.003061952 13 1 0.002238712 0.000000000 0.005650619 14 6 -0.038099530 0.000000000 0.047857012 15 6 0.001406924 0.000000000 0.018183343 16 1 0.001580848 0.000000000 0.002330597 17 1 0.001297171 -0.000112228 -0.002668802 18 1 0.001297171 0.000112228 -0.002668802 19 8 0.057652153 0.000000000 -0.048807221 20 1 0.002483393 0.000000000 -0.005787161 21 1 -0.005558532 0.000000000 -0.008782969 22 1 0.002264951 0.000475866 -0.003316888 23 1 0.002264951 -0.000475866 -0.003316888 ------------------------------------------------------------------- Cartesian Forces: Max 0.057652153 RMS 0.014380590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075539010 RMS 0.011421960 Search for a local minimum. Step number 1 out of a maximum of 121 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 --- 0.01143 0.01309 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04356 Eigenvalues --- 0.05410 0.05720 0.05720 0.07243 0.07243 Eigenvalues --- 0.08669 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21983 0.22000 0.22978 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.34813 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 0.38396 0.38761 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.74643 RFO step: Lambda=-3.43771184D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.987 Iteration 1 RMS(Cart)= 0.12445218 RMS(Int)= 0.00677728 Iteration 2 RMS(Cart)= 0.01155602 RMS(Int)= 0.00041872 Iteration 3 RMS(Cart)= 0.00009043 RMS(Int)= 0.00041707 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041707 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00122 0.00000 0.00378 0.00378 2.91396 R2 2.91018 -0.00029 0.00000 -0.00089 -0.00089 2.90929 R3 2.05980 0.00178 0.00000 0.00460 0.00460 2.06441 R4 2.05980 0.00178 0.00000 0.00460 0.00460 2.06441 R5 2.05980 0.00088 0.00000 0.00227 0.00227 2.06207 R6 2.05980 -0.00018 0.00000 -0.00045 -0.00045 2.05935 R7 2.05980 -0.00018 0.00000 -0.00045 -0.00045 2.05935 R8 2.69191 -0.01956 0.00000 -0.04243 -0.04241 2.64951 R9 2.69191 -0.02341 0.00000 -0.05090 -0.05087 2.64105 R10 2.69191 -0.02984 0.00000 -0.06506 -0.06507 2.62684 R11 2.05980 -0.00965 0.00000 -0.02491 -0.02491 2.03489 R12 2.69191 -0.02877 0.00000 -0.06301 -0.06304 2.62887 R13 2.05980 -0.00565 0.00000 -0.01458 -0.01458 2.04522 R14 2.69191 -0.02456 0.00000 -0.05389 -0.05392 2.63800 R15 2.91018 -0.02844 0.00000 -0.08788 -0.08788 2.82230 R16 2.69191 -0.03120 0.00000 -0.06817 -0.06816 2.62376 R17 2.05980 -0.00596 0.00000 -0.01539 -0.01539 2.04441 R18 2.05980 -0.00436 0.00000 -0.01126 -0.01126 2.04855 R19 2.91018 -0.01593 0.00000 -0.04922 -0.04922 2.86096 R20 2.40940 -0.07554 0.00000 -0.09551 -0.09551 2.31389 R21 2.05980 -0.00193 0.00000 -0.00497 -0.00497 2.05483 R22 2.05980 0.00154 0.00000 0.00397 0.00397 2.06377 R23 2.05980 0.00154 0.00000 0.00397 0.00397 2.06377 A1 1.91063 0.03752 0.00000 0.15893 0.15801 2.06864 A2 1.91063 -0.00850 0.00000 -0.02234 -0.02282 1.88781 A3 1.91063 -0.00850 0.00000 -0.02234 -0.02282 1.88781 A4 1.91063 -0.01163 0.00000 -0.04057 -0.04244 1.86819 A5 1.91063 -0.01163 0.00000 -0.04057 -0.04244 1.86819 A6 1.91063 0.00275 0.00000 -0.03311 -0.03541 1.87522 A7 1.91063 0.00250 0.00000 0.00917 0.00911 1.91974 A8 1.91063 0.00495 0.00000 0.02689 0.02652 1.93715 A9 1.91063 0.00495 0.00000 0.02689 0.02652 1.93715 A10 1.91063 -0.00449 0.00000 -0.02632 -0.02638 1.88426 A11 1.91063 -0.00449 0.00000 -0.02632 -0.02638 1.88426 A12 1.91063 -0.00341 0.00000 -0.01031 -0.01095 1.89969 A13 2.09440 0.02345 0.00000 0.08150 0.08147 2.17586 A14 2.09440 -0.01225 0.00000 -0.04244 -0.04246 2.05193 A15 2.09440 -0.01120 0.00000 -0.03906 -0.03901 2.05539 A16 2.09440 0.00482 0.00000 0.01826 0.01827 2.11267 A17 2.09440 0.00157 0.00000 0.01107 0.01107 2.10546 A18 2.09440 -0.00639 0.00000 -0.02933 -0.02934 2.06506 A19 2.09440 0.00261 0.00000 0.00879 0.00875 2.10314 A20 2.09440 0.00157 0.00000 0.01018 0.01021 2.10460 A21 2.09440 -0.00418 0.00000 -0.01898 -0.01895 2.07544 A22 2.09440 -0.00417 0.00000 -0.01624 -0.01630 2.07810 A23 2.09440 -0.00490 0.00000 -0.01614 -0.01611 2.07829 A24 2.09440 0.00907 0.00000 0.03238 0.03241 2.12680 A25 2.09440 0.00138 0.00000 0.00362 0.00361 2.09800 A26 2.09440 0.00052 0.00000 0.00432 0.00432 2.09872 A27 2.09440 -0.00189 0.00000 -0.00793 -0.00793 2.08647 A28 2.09440 0.00656 0.00000 0.02463 0.02468 2.11907 A29 2.09440 -0.00359 0.00000 -0.01390 -0.01392 2.08048 A30 2.09440 -0.00297 0.00000 -0.01073 -0.01076 2.08364 A31 2.09440 -0.00070 0.00000 -0.00244 -0.00244 2.09195 A32 2.09440 -0.00009 0.00000 -0.00030 -0.00030 2.09409 A33 2.09440 0.00079 0.00000 0.00275 0.00275 2.09714 A34 1.91063 -0.00371 0.00000 -0.01859 -0.01853 1.89211 A35 1.91063 0.00285 0.00000 0.01434 0.01433 1.92496 A36 1.91063 0.00285 0.00000 0.01434 0.01433 1.92496 A37 1.91063 0.00051 0.00000 0.00288 0.00294 1.91358 A38 1.91063 0.00051 0.00000 0.00288 0.00294 1.91358 A39 1.91063 -0.00301 0.00000 -0.01585 -0.01593 1.89470 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00094 0.00000 -0.01015 -0.01031 -1.05750 D3 1.04720 0.00094 0.00000 0.01015 0.01031 1.05750 D4 1.04720 -0.00352 0.00000 -0.03395 -0.03420 1.01300 D5 3.14159 -0.00447 0.00000 -0.04411 -0.04451 3.09709 D6 -1.04720 -0.00258 0.00000 -0.02380 -0.02389 -1.07109 D7 -1.04720 0.00352 0.00000 0.03395 0.03420 -1.01300 D8 1.04720 0.00258 0.00000 0.02380 0.02389 1.07109 D9 3.14159 0.00447 0.00000 0.04411 0.04451 -3.09709 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 2.09440 0.00544 0.00000 0.04512 0.04407 2.13846 D13 -1.04720 0.00544 0.00000 0.04512 0.04407 -1.00313 D14 -2.09440 -0.00544 0.00000 -0.04512 -0.04407 -2.13846 D15 1.04720 -0.00544 0.00000 -0.04512 -0.04407 1.00313 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -1.04720 0.00010 0.00000 0.00092 0.00086 -1.04633 D46 1.04720 -0.00010 0.00000 -0.00092 -0.00086 1.04633 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 2.09440 0.00010 0.00000 0.00092 0.00086 2.09526 D49 -2.09440 -0.00010 0.00000 -0.00092 -0.00086 -2.09526 Item Value Threshold Converged? Maximum Force 0.075539 0.000450 NO RMS Force 0.011422 0.000300 NO Maximum Displacement 0.517383 0.001800 NO RMS Displacement 0.129056 0.001200 NO Predicted change in Energy=-1.898986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096407 0.000000 0.032282 2 6 0 0.181144 0.000000 1.549098 3 1 0 1.256989 0.000000 1.731524 4 1 0 -0.240044 0.886328 2.023018 5 1 0 -0.240044 -0.886328 2.023018 6 6 0 -1.559295 0.000000 -0.447417 7 6 0 -2.676415 0.000000 0.399821 8 6 0 -3.967287 0.000000 -0.115864 9 6 0 -4.178319 0.000000 -1.490904 10 6 0 -3.075161 0.000000 -2.346340 11 6 0 -1.787845 0.000000 -1.826184 12 1 0 -0.940815 0.000000 -2.502711 13 1 0 -3.217195 0.000000 -3.418829 14 6 0 -5.578586 0.000000 -2.010316 15 6 0 -5.828674 0.000000 -3.503472 16 1 0 -6.902947 0.000000 -3.671729 17 1 0 -5.385359 0.886645 -3.961745 18 1 0 -5.385359 -0.886645 -3.961745 19 8 0 -6.521153 0.000000 -1.228741 20 1 0 -4.824317 0.000000 0.545075 21 1 0 -2.553712 0.000000 1.469626 22 1 0 0.382754 -0.880663 -0.401600 23 1 0 0.382754 0.880663 -0.401600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542001 0.000000 3 H 2.172350 1.091201 0.000000 4 H 2.183858 1.089760 1.763988 0.000000 5 H 2.183858 1.089760 1.763988 1.772655 0.000000 6 C 1.539530 2.648623 3.560792 2.937525 2.937525 7 C 2.606055 3.080013 4.152721 3.058799 3.058799 8 C 3.873713 4.470076 5.541290 4.387794 4.387794 9 C 4.356845 5.314747 6.318751 5.351938 5.351938 10 C 3.811931 5.077201 5.949496 5.283442 5.283442 11 C 2.512938 3.907614 4.682766 4.242361 4.242361 12 H 2.671931 4.204278 4.770648 4.664642 4.664642 13 H 4.652901 6.019054 6.822350 6.265996 6.265996 14 C 5.850341 6.770814 7.792718 6.749326 6.749326 15 C 6.735016 7.851521 8.809756 7.909517 7.909517 16 H 7.749108 8.800079 9.786710 8.809654 8.809654 17 H 6.686659 7.882988 8.793192 7.892506 8.089196 18 H 6.686659 7.882988 8.793192 8.089196 7.892506 19 O 6.547331 7.255149 8.322419 7.128243 7.128243 20 H 4.755637 5.105165 6.195962 4.897495 4.897495 21 H 2.846806 2.736011 3.819690 2.538677 2.538677 22 H 1.092436 2.149753 2.467807 3.064132 2.503335 23 H 1.092436 2.149753 2.467807 2.503335 3.064132 6 7 8 9 10 6 C 0.000000 7 C 1.402059 0.000000 8 C 2.430710 1.390065 0.000000 9 C 2.819247 2.414655 1.391140 0.000000 10 C 2.429765 2.774959 2.402272 1.395969 0.000000 11 C 1.397581 2.396800 2.770408 2.413872 1.388433 12 H 2.146334 3.381863 3.854423 3.391930 2.140067 13 H 3.402634 3.856752 3.387066 2.154218 1.081853 14 C 4.312465 3.772448 2.487014 1.493498 2.525875 15 C 5.250435 5.017214 3.865314 2.602711 2.986768 16 H 6.241058 5.868653 4.611104 3.489927 4.050753 17 H 5.270237 5.210353 4.193790 2.889315 2.955112 18 H 5.270237 5.210353 4.193790 2.889315 2.955112 19 O 5.022997 4.175431 2.785808 2.357456 3.622691 20 H 3.412537 2.152808 1.082285 2.136006 3.379323 21 H 2.159611 1.076818 2.124140 3.376993 3.851429 22 H 2.132891 3.282736 4.447479 4.771325 4.063836 23 H 2.132891 3.282736 4.447479 4.771325 4.063836 11 12 13 14 15 11 C 0.000000 12 H 1.084044 0.000000 13 H 2.139990 2.453809 0.000000 14 C 3.795210 4.663837 2.749559 0.000000 15 C 4.375110 4.989257 2.612850 1.513955 0.000000 16 H 5.437858 6.075658 3.694418 2.124670 1.087370 17 H 4.276548 4.761186 2.404544 2.152104 1.092100 18 H 4.276548 4.761186 2.404544 2.152104 1.092100 19 O 4.770864 5.723913 3.963916 1.224456 2.377800 20 H 3.852665 4.936658 4.277310 2.664385 4.171267 21 H 3.383624 4.287295 4.933275 4.610841 5.954584 22 H 2.741625 2.634781 4.779003 6.237076 6.998501 23 H 2.741625 2.634781 4.779003 6.237076 6.998501 16 17 18 19 20 16 H 0.000000 17 H 1.781382 0.000000 18 H 1.781382 1.773290 0.000000 19 O 2.472642 3.089576 3.089576 0.000000 20 H 4.701291 4.627347 4.627347 2.454725 0.000000 21 H 6.734194 6.189035 6.189035 4.798100 2.451620 22 H 8.034348 7.004937 6.778333 7.008828 5.365198 23 H 8.034348 6.778333 7.004937 7.008828 5.365198 21 22 23 21 H 0.000000 22 H 3.591642 0.000000 23 H 3.591642 1.761325 0.000000 Stoichiometry C10H12O Framework group CS[SG(C10H6O),X(H6)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414597 3.183108 0.000000 2 6 0 0.828252 4.095847 0.000000 3 1 0 0.521988 5.143187 0.000000 4 1 0 1.438617 3.924227 0.886328 5 1 0 1.438617 3.924227 -0.886328 6 6 0 -0.206488 1.657709 0.000000 7 6 0 1.043876 1.023390 0.000000 8 6 0 1.144420 -0.363034 0.000000 9 6 0 0.000000 -1.153966 0.000000 10 6 0 -1.251633 -0.535789 0.000000 11 6 0 -1.346601 0.849392 0.000000 12 1 0 -2.325355 1.315430 0.000000 13 1 0 -2.154110 -1.132397 0.000000 14 6 0 0.145016 -2.640407 0.000000 15 6 0 -1.088560 -3.518102 0.000000 16 1 0 -0.770240 -4.557835 0.000000 17 1 0 -1.694527 -3.319741 0.886645 18 1 0 -1.694527 -3.319741 -0.886645 19 8 0 1.260014 -3.146443 0.000000 20 1 0 2.113525 -0.844880 0.000000 21 1 0 1.952390 1.601439 0.000000 22 1 0 -1.014299 3.424371 -0.880663 23 1 0 -1.014299 3.424371 0.880663 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2536298 0.5467541 0.4722325 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 279 symmetry adapted cartesian basis functions of A' symmetry. There are 112 symmetry adapted cartesian basis functions of A" symmetry. There are 257 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 369 basis functions, 558 primitive gaussians, 391 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 562.3307917898 Hartrees. NAtoms= 23 NActive= 23 NUniq= 20 SFac= 1.32D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 369 RedAO= T EigKep= 1.25D-06 NBF= 257 112 NBsUse= 368 1.00D-06 EigRej= 9.27D-07 NBFU= 256 112 Initial guess from the checkpoint file: "/scratch/webmo-13362/402260/Gau-17361.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998619 0.000000 0.000000 -0.052545 Ang= -6.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -463.663218044 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0045 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 -0.008635863 0.000000000 0.005468999 2 6 -0.005865999 0.000000000 -0.008814570 3 1 -0.000004498 0.000000000 -0.000429827 4 1 -0.000679841 0.000534464 0.002038914 5 1 -0.000679841 -0.000534464 0.002038914 6 6 0.006254027 0.000000000 0.005888079 7 6 0.002135876 0.000000000 -0.004414531 8 6 0.004660622 0.000000000 0.003573791 9 6 -0.004348358 0.000000000 -0.006373960 10 6 0.004363888 0.000000000 0.002110414 11 6 -0.001874473 0.000000000 -0.001775259 12 1 0.000520689 0.000000000 -0.000542570 13 1 0.000766348 0.000000000 -0.000397597 14 6 -0.009735017 0.000000000 0.011072763 15 6 0.000329970 0.000000000 0.002567621 16 1 -0.000061941 0.000000000 -0.000434416 17 1 0.000387378 -0.000501146 -0.001686817 18 1 0.000387378 0.000501146 -0.001686817 19 8 0.006223866 0.000000000 -0.007186943 20 1 -0.000312451 0.000000000 -0.000524879 21 1 0.002325972 0.000000000 0.004277916 22 1 0.001921133 0.000621762 -0.002384613 23 1 0.001921133 -0.000621762 -0.002384613 ------------------------------------------------------------------- Cartesian Forces: Max 0.011072763 RMS 0.003436142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012810887 RMS 0.002548195 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.52D-02 DEPred=-1.90D-02 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7428D-01 Trust test= 7.98D-01 RLast= 3.25D-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 --- 0.01121 0.01300 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.03386 Eigenvalues --- 0.05278 0.05433 0.05579 0.07115 0.07289 Eigenvalues --- 0.10122 0.13354 0.15772 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16088 0.22000 0.22863 0.23562 Eigenvalues --- 0.23922 0.24786 0.25000 0.25000 0.26503 Eigenvalues --- 0.27517 0.28519 0.28519 0.31329 0.34713 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35322 0.38174 0.38578 0.41426 0.41790 Eigenvalues --- 0.41790 0.44927 0.70321 RFO step: Lambda=-2.12245829D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.06594. Iteration 1 RMS(Cart)= 0.03826698 RMS(Int)= 0.00035160 Iteration 2 RMS(Cart)= 0.00062336 RMS(Int)= 0.00004822 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004822 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91396 -0.00639 -0.00025 -0.02029 -0.02054 2.89342 R2 2.90929 -0.01281 0.00006 -0.04174 -0.04168 2.86761 R3 2.06441 0.00129 -0.00030 0.00403 0.00373 2.06814 R4 2.06441 0.00129 -0.00030 0.00403 0.00373 2.06814 R5 2.06207 -0.00007 -0.00015 0.00010 -0.00005 2.06202 R6 2.05935 0.00158 0.00003 0.00416 0.00419 2.06354 R7 2.05935 0.00158 0.00003 0.00416 0.00419 2.06354 R8 2.64951 -0.00546 0.00280 -0.01814 -0.01535 2.63416 R9 2.64105 0.00066 0.00335 -0.00546 -0.00211 2.63894 R10 2.62684 -0.00139 0.00429 -0.01172 -0.00742 2.61942 R11 2.03489 0.00452 0.00164 0.00881 0.01045 2.04535 R12 2.62887 0.00407 0.00416 0.00121 0.00537 2.63425 R13 2.04522 -0.00007 0.00096 -0.00208 -0.00112 2.04410 R14 2.63800 0.00337 0.00356 0.00101 0.00457 2.64257 R15 2.82230 0.00140 0.00579 -0.00679 -0.00099 2.82131 R16 2.62376 -0.00146 0.00449 -0.01191 -0.00741 2.61634 R17 2.04441 0.00029 0.00102 -0.00121 -0.00019 2.04421 R18 2.04855 0.00075 0.00074 0.00053 0.00127 2.04982 R19 2.86096 0.00104 0.00325 -0.00297 0.00028 2.86124 R20 2.31389 -0.00938 0.00630 -0.02414 -0.01784 2.29605 R21 2.05483 0.00013 0.00033 -0.00030 0.00003 2.05486 R22 2.06377 0.00046 -0.00026 0.00173 0.00147 2.06524 R23 2.06377 0.00046 -0.00026 0.00173 0.00147 2.06524 A1 2.06864 -0.01067 -0.01042 -0.02298 -0.03319 2.03545 A2 1.88781 0.00380 0.00150 0.01565 0.01721 1.90502 A3 1.88781 0.00380 0.00150 0.01565 0.01721 1.90502 A4 1.86819 0.00319 0.00280 0.00682 0.00988 1.87807 A5 1.86819 0.00319 0.00280 0.00682 0.00988 1.87807 A6 1.87522 -0.00302 0.00234 -0.02378 -0.02142 1.85380 A7 1.91974 -0.00118 -0.00060 -0.00569 -0.00626 1.91348 A8 1.93715 0.00175 -0.00175 0.01345 0.01170 1.94885 A9 1.93715 0.00175 -0.00175 0.01345 0.01170 1.94885 A10 1.88426 -0.00029 0.00174 -0.00506 -0.00330 1.88096 A11 1.88426 -0.00029 0.00174 -0.00506 -0.00330 1.88096 A12 1.89969 -0.00187 0.00072 -0.01216 -0.01148 1.88821 A13 2.17586 -0.00739 -0.00537 -0.01611 -0.02148 2.15439 A14 2.05193 0.00499 0.00280 0.01375 0.01656 2.06849 A15 2.05539 0.00240 0.00257 0.00236 0.00492 2.06031 A16 2.11267 -0.00023 -0.00120 -0.00001 -0.00122 2.11145 A17 2.10546 -0.00174 -0.00073 -0.00812 -0.00885 2.09662 A18 2.06506 0.00197 0.00193 0.00813 0.01006 2.07512 A19 2.10314 0.00119 -0.00058 0.00634 0.00577 2.10892 A20 2.10460 0.00002 -0.00067 0.00224 0.00157 2.10617 A21 2.07544 -0.00121 0.00125 -0.00859 -0.00734 2.06810 A22 2.07810 -0.00312 0.00107 -0.01225 -0.01116 2.06693 A23 2.07829 -0.00029 0.00106 -0.00385 -0.00279 2.07550 A24 2.12680 0.00341 -0.00214 0.01609 0.01395 2.14075 A25 2.09800 0.00075 -0.00024 0.00492 0.00468 2.10269 A26 2.09872 0.00045 -0.00028 0.00309 0.00280 2.10151 A27 2.08647 -0.00120 0.00052 -0.00800 -0.00748 2.07898 A28 2.11907 -0.00100 -0.00163 -0.00136 -0.00299 2.11608 A29 2.08048 0.00060 0.00092 0.00108 0.00200 2.08247 A30 2.08364 0.00039 0.00071 0.00028 0.00099 2.08463 A31 2.09195 -0.00266 0.00016 -0.01016 -0.01000 2.08195 A32 2.09409 0.00313 0.00002 0.01155 0.01157 2.10567 A33 2.09714 -0.00047 -0.00018 -0.00139 -0.00158 2.09557 A34 1.89211 0.00013 0.00122 -0.00060 0.00060 1.89271 A35 1.92496 0.00172 -0.00094 0.01119 0.01023 1.93519 A36 1.92496 0.00172 -0.00094 0.01119 0.01023 1.93519 A37 1.91358 -0.00072 -0.00019 -0.00273 -0.00294 1.91064 A38 1.91358 -0.00072 -0.00019 -0.00273 -0.00294 1.91064 A39 1.89470 -0.00213 0.00105 -0.01633 -0.01530 1.87940 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05750 -0.00001 0.00068 -0.00144 -0.00077 -1.05828 D3 1.05750 0.00001 -0.00068 0.00144 0.00077 1.05828 D4 1.01300 0.00022 0.00226 -0.00576 -0.00342 1.00958 D5 3.09709 0.00022 0.00293 -0.00720 -0.00419 3.09290 D6 -1.07109 0.00023 0.00158 -0.00432 -0.00264 -1.07373 D7 -1.01300 -0.00022 -0.00226 0.00576 0.00342 -1.00958 D8 1.07109 -0.00023 -0.00158 0.00432 0.00264 1.07373 D9 -3.09709 -0.00022 -0.00293 0.00720 0.00419 -3.09290 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 2.13846 0.00020 -0.00291 0.01041 0.00757 2.14604 D13 -1.00313 0.00020 -0.00291 0.01041 0.00757 -0.99556 D14 -2.13846 -0.00020 0.00291 -0.01041 -0.00757 -2.14604 D15 1.00313 -0.00020 0.00291 -0.01041 -0.00757 0.99556 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -1.04633 0.00023 -0.00006 0.00299 0.00294 -1.04340 D46 1.04633 -0.00023 0.00006 -0.00299 -0.00294 1.04340 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 2.09526 0.00023 -0.00006 0.00299 0.00294 2.09820 D49 -2.09526 -0.00023 0.00006 -0.00299 -0.00294 -2.09820 Item Value Threshold Converged? Maximum Force 0.012811 0.000450 NO RMS Force 0.002548 0.000300 NO Maximum Displacement 0.165653 0.001800 NO RMS Displacement 0.038261 0.001200 NO Predicted change in Energy=-1.143662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098329 0.000000 0.021014 2 6 0 0.110374 0.000000 1.537857 3 1 0 1.178486 0.000000 1.761003 4 1 0 -0.327704 0.884469 2.004990 5 1 0 -0.327704 -0.884469 2.004990 6 6 0 -1.534940 0.000000 -0.467731 7 6 0 -2.636754 0.000000 0.386121 8 6 0 -3.928652 0.000000 -0.116246 9 6 0 -4.160715 0.000000 -1.490777 10 6 0 -3.058914 0.000000 -2.351893 11 6 0 -1.770879 0.000000 -1.844122 12 1 0 -0.928419 0.000000 -2.527402 13 1 0 -3.202012 0.000000 -3.424137 14 6 0 -5.569487 0.000000 -1.985070 15 6 0 -5.831179 0.000000 -3.476384 16 1 0 -6.906645 0.000000 -3.636952 17 1 0 -5.392311 0.882368 -3.948824 18 1 0 -5.392311 -0.882368 -3.948824 19 8 0 -6.499973 0.000000 -1.203751 20 1 0 -4.780148 0.000000 0.550847 21 1 0 -2.492733 0.000000 1.458847 22 1 0 0.397829 -0.875268 -0.409644 23 1 0 0.397829 0.875268 -0.409644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531133 0.000000 3 H 2.158198 1.091173 0.000000 4 H 2.184276 1.091976 1.763639 0.000000 5 H 2.184276 1.091976 1.763639 1.768938 0.000000 6 C 1.517472 2.594116 3.511401 2.890338 2.890338 7 C 2.564547 2.978792 4.055410 2.955458 2.955458 8 C 3.832781 4.364606 5.441224 4.271856 4.271856 9 C 4.334569 5.235916 6.251491 5.262570 5.262570 10 C 3.794173 5.017424 5.905207 5.217684 5.217684 11 C 2.505225 3.869999 4.657862 4.204842 4.204842 12 H 2.680200 4.195881 4.778019 4.656793 4.656793 13 H 4.637016 5.966011 6.787816 6.206396 6.206396 14 C 5.827344 6.683699 7.718044 6.646740 6.646740 15 C 6.715457 7.774617 8.750179 7.817672 7.817672 16 H 7.728770 8.718785 9.721485 8.711847 8.711847 17 H 6.675660 7.820600 8.749633 7.816531 8.013730 18 H 6.675660 7.820600 8.749633 8.013730 7.816531 19 O 6.517752 7.156333 8.230947 7.012504 7.012504 20 H 4.711703 4.989127 6.080279 4.766663 4.766663 21 H 2.792944 2.604306 3.683633 2.401648 2.401648 22 H 1.094410 2.154411 2.467231 3.074660 2.521297 23 H 1.094410 2.154411 2.467231 2.521297 3.074660 6 7 8 9 10 6 C 0.000000 7 C 1.393936 0.000000 8 C 2.419380 1.386136 0.000000 9 C 2.818034 2.417686 1.393983 0.000000 10 C 2.423338 2.770369 2.398867 1.398387 0.000000 11 C 1.396466 2.392430 2.764333 2.415816 1.384509 12 H 2.147117 3.377428 3.849034 3.394455 2.137712 13 H 3.394034 3.851959 3.386760 2.158007 1.081750 14 C 4.310439 3.771402 2.486934 1.492972 2.537230 15 C 5.244966 5.012315 3.861365 2.594819 2.991644 16 H 6.236921 5.866609 4.611271 3.485140 4.056650 17 H 5.270284 5.211854 4.196370 2.887455 2.962010 18 H 5.270284 5.211854 4.196370 2.887455 2.962010 19 O 5.019291 4.177578 2.791838 2.356801 3.627550 20 H 3.401305 2.149714 1.081693 2.133524 3.374692 21 H 2.151528 1.082351 2.131380 3.388576 3.852571 22 H 2.122514 3.256997 4.423869 4.766053 4.060480 23 H 2.122514 3.256997 4.423869 4.766053 4.060480 11 12 13 14 15 11 C 0.000000 12 H 1.084717 0.000000 13 H 2.131805 2.444046 0.000000 14 C 3.801222 4.672647 2.770532 0.000000 15 C 4.376107 4.993758 2.629685 1.514101 0.000000 16 H 5.439700 6.080320 3.710740 2.125255 1.087387 17 H 4.280551 4.767111 2.418942 2.160161 1.092876 18 H 4.280551 4.767111 2.418942 2.160161 1.092876 19 O 4.772253 5.726628 3.975759 1.215016 2.368998 20 H 3.845981 4.930662 4.276799 2.655924 4.162122 21 H 3.380928 4.282203 4.934229 4.618114 5.958333 22 H 2.743559 2.647626 4.776204 6.233532 6.997966 23 H 2.743559 2.647626 4.776204 6.233532 6.997966 16 17 18 19 20 16 H 0.000000 17 H 1.780181 0.000000 18 H 1.780181 1.764736 0.000000 19 O 2.466952 3.088837 3.088837 0.000000 20 H 4.696771 4.626052 4.626052 2.456911 0.000000 21 H 6.741646 6.199116 6.199116 4.811174 2.461042 22 H 8.033490 7.010050 6.786131 6.998312 5.338547 23 H 8.033490 6.786131 7.010050 6.998312 5.338547 21 22 23 21 H 0.000000 22 H 3.551437 0.000000 23 H 3.551437 1.750537 0.000000 Stoichiometry C10H12O Framework group CS[SG(C10H6O),X(H6)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434323 3.167896 0.000000 2 6 0 0.835085 4.024035 0.000000 3 1 0 0.564408 5.081102 0.000000 4 1 0 1.447517 3.836813 0.884469 5 1 0 1.447517 3.836813 -0.884469 6 6 0 -0.239550 1.662976 0.000000 7 6 0 1.012639 1.050539 0.000000 8 6 0 1.131376 -0.330503 0.000000 9 6 0 0.000000 -1.144858 0.000000 10 6 0 -1.258703 -0.535636 0.000000 11 6 0 -1.370887 0.844321 0.000000 12 1 0 -2.355624 1.299188 0.000000 13 1 0 -2.157992 -1.136855 0.000000 14 6 0 0.177518 -2.627239 0.000000 15 6 0 -1.045613 -3.519680 0.000000 16 1 0 -0.715526 -4.555756 0.000000 17 1 0 -1.663156 -3.334090 0.882368 18 1 0 -1.663156 -3.334090 -0.882368 19 8 0 1.289063 -3.117884 0.000000 20 1 0 2.105570 -0.800616 0.000000 21 1 0 1.911953 1.652798 0.000000 22 1 0 -1.039627 3.423330 -0.875268 23 1 0 -1.039627 3.423330 0.875268 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2383178 0.5548916 0.4779214 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 279 symmetry adapted cartesian basis functions of A' symmetry. There are 112 symmetry adapted cartesian basis functions of A" symmetry. There are 257 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 369 basis functions, 558 primitive gaussians, 391 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.4229451439 Hartrees. NAtoms= 23 NActive= 23 NUniq= 20 SFac= 1.32D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 369 RedAO= T EigKep= 1.24D-06 NBF= 257 112 NBsUse= 368 1.00D-06 EigRej= 8.79D-07 NBFU= 256 112 Initial guess from the checkpoint file: "/scratch/webmo-13362/402260/Gau-17361.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003119 Ang= -0.36 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -463.664425025 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0042 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 -0.003026772 0.000000000 0.002861606 2 6 0.000128885 0.000000000 -0.002833895 3 1 0.000154392 0.000000000 0.000802240 4 1 -0.000022441 0.000019538 0.000264476 5 1 -0.000022441 -0.000019538 0.000264476 6 6 0.003669579 0.000000000 0.000467795 7 6 -0.000213796 0.000000000 0.002039109 8 6 -0.000559658 0.000000000 0.001001208 9 6 -0.000344263 0.000000000 -0.001633194 10 6 0.000128528 0.000000000 -0.000438097 11 6 -0.000283105 0.000000000 -0.001733060 12 1 0.000203842 0.000000000 -0.000223903 13 1 -0.000062992 0.000000000 -0.000647684 14 6 0.000337630 0.000000000 -0.000204078 15 6 0.000309430 0.000000000 -0.000626206 16 1 -0.000194609 0.000000000 -0.000377227 17 1 0.000139302 -0.000129781 -0.000387500 18 1 0.000139302 0.000129781 -0.000387500 19 8 -0.002660887 0.000000000 0.002273121 20 1 -0.000631765 0.000000000 0.000166033 21 1 0.000159536 0.000000000 0.000142567 22 1 0.001326152 0.000252763 -0.000395144 23 1 0.001326152 -0.000252763 -0.000395144 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669579 RMS 0.001006339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003500557 RMS 0.000755989 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.21D-03 DEPred=-1.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.15D-02 DXNew= 8.4853D-01 2.7436D-01 Trust test= 1.06D+00 RLast= 9.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01123 0.01296 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.03513 Eigenvalues --- 0.05069 0.05331 0.05565 0.07002 0.07222 Eigenvalues --- 0.10009 0.13203 0.15214 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.16225 0.21999 0.22748 0.22850 Eigenvalues --- 0.23723 0.24675 0.25000 0.25082 0.26190 Eigenvalues --- 0.28151 0.28519 0.29230 0.30173 0.34651 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34872 Eigenvalues --- 0.35216 0.38201 0.40019 0.41592 0.41790 Eigenvalues --- 0.41965 0.44768 0.75245 RFO step: Lambda=-2.04409389D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.03778. Iteration 1 RMS(Cart)= 0.00644125 RMS(Int)= 0.00002247 Iteration 2 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 ClnCor: largest displacement from symmetrization is 2.01D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89342 -0.00146 -0.00078 -0.00539 -0.00616 2.88726 R2 2.86761 0.00006 -0.00157 -0.00042 -0.00199 2.86562 R3 2.06814 0.00056 0.00014 0.00168 0.00182 2.06996 R4 2.06814 0.00056 0.00014 0.00168 0.00182 2.06996 R5 2.06202 0.00032 0.00000 0.00092 0.00092 2.06294 R6 2.06354 0.00014 0.00016 0.00045 0.00061 2.06415 R7 2.06354 0.00014 0.00016 0.00045 0.00061 2.06415 R8 2.63416 0.00244 -0.00058 0.00544 0.00486 2.63901 R9 2.63894 0.00271 -0.00008 0.00620 0.00612 2.64506 R10 2.61942 0.00204 -0.00028 0.00444 0.00416 2.62357 R11 2.04535 0.00016 0.00039 0.00047 0.00086 2.04621 R12 2.63425 0.00200 0.00020 0.00444 0.00464 2.63889 R13 2.04410 0.00060 -0.00004 0.00161 0.00157 2.04567 R14 2.64257 0.00158 0.00017 0.00345 0.00362 2.64619 R15 2.82131 0.00173 -0.00004 0.00540 0.00536 2.82667 R16 2.61634 0.00158 -0.00028 0.00324 0.00296 2.61930 R17 2.04421 0.00065 -0.00001 0.00176 0.00176 2.04597 R18 2.04982 0.00030 0.00005 0.00081 0.00085 2.05067 R19 2.86124 0.00168 0.00001 0.00553 0.00554 2.86678 R20 2.29605 0.00350 -0.00067 0.00397 0.00330 2.29935 R21 2.05486 0.00025 0.00000 0.00068 0.00068 2.05555 R22 2.06524 0.00012 0.00006 0.00039 0.00044 2.06568 R23 2.06524 0.00012 0.00006 0.00039 0.00044 2.06568 A1 2.03545 -0.00064 -0.00125 0.00081 -0.00045 2.03500 A2 1.90502 -0.00001 0.00065 -0.00105 -0.00041 1.90461 A3 1.90502 -0.00001 0.00065 -0.00105 -0.00041 1.90461 A4 1.87807 0.00068 0.00037 0.00689 0.00727 1.88534 A5 1.87807 0.00068 0.00037 0.00689 0.00727 1.88534 A6 1.85380 -0.00072 -0.00081 -0.01399 -0.01482 1.83898 A7 1.91348 0.00102 -0.00024 0.00708 0.00684 1.92032 A8 1.94885 0.00008 0.00044 0.00057 0.00101 1.94986 A9 1.94885 0.00008 0.00044 0.00057 0.00101 1.94986 A10 1.88096 -0.00050 -0.00012 -0.00280 -0.00293 1.87803 A11 1.88096 -0.00050 -0.00012 -0.00280 -0.00293 1.87803 A12 1.88821 -0.00024 -0.00043 -0.00298 -0.00342 1.88479 A13 2.15439 -0.00107 -0.00081 -0.00402 -0.00483 2.14956 A14 2.06849 0.00185 0.00063 0.00722 0.00784 2.07633 A15 2.06031 -0.00078 0.00019 -0.00320 -0.00301 2.05729 A16 2.11145 0.00020 -0.00005 0.00117 0.00113 2.11257 A17 2.09662 -0.00024 -0.00033 -0.00138 -0.00172 2.09490 A18 2.07512 0.00004 0.00038 0.00021 0.00059 2.07571 A19 2.10892 0.00026 0.00022 0.00121 0.00143 2.11034 A20 2.10617 0.00013 0.00006 0.00125 0.00131 2.10748 A21 2.06810 -0.00040 -0.00028 -0.00246 -0.00274 2.06536 A22 2.06693 -0.00038 -0.00042 -0.00214 -0.00257 2.06437 A23 2.07550 -0.00001 -0.00011 -0.00002 -0.00012 2.07538 A24 2.14075 0.00038 0.00053 0.00216 0.00269 2.14344 A25 2.10269 0.00042 0.00018 0.00161 0.00178 2.10447 A26 2.10151 -0.00018 0.00011 -0.00053 -0.00043 2.10109 A27 2.07898 -0.00023 -0.00028 -0.00108 -0.00136 2.07763 A28 2.11608 0.00028 -0.00011 0.00135 0.00124 2.11732 A29 2.08247 -0.00009 0.00008 -0.00039 -0.00031 2.08216 A30 2.08463 -0.00019 0.00004 -0.00096 -0.00092 2.08371 A31 2.08195 -0.00150 -0.00038 -0.00615 -0.00652 2.07543 A32 2.10567 0.00071 0.00044 0.00301 0.00345 2.10912 A33 2.09557 0.00078 -0.00006 0.00313 0.00307 2.09864 A34 1.89271 0.00043 0.00002 0.00319 0.00321 1.89592 A35 1.93519 0.00030 0.00039 0.00178 0.00216 1.93734 A36 1.93519 0.00030 0.00039 0.00178 0.00216 1.93734 A37 1.91064 -0.00026 -0.00011 -0.00098 -0.00110 1.90954 A38 1.91064 -0.00026 -0.00011 -0.00098 -0.00110 1.90954 A39 1.87940 -0.00052 -0.00058 -0.00489 -0.00547 1.87394 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05828 0.00010 -0.00003 0.00152 0.00149 -1.05679 D3 1.05828 -0.00010 0.00003 -0.00152 -0.00149 1.05679 D4 1.00958 -0.00044 -0.00013 -0.00893 -0.00905 1.00054 D5 3.09290 -0.00034 -0.00016 -0.00741 -0.00756 3.08534 D6 -1.07373 -0.00053 -0.00010 -0.01045 -0.01054 -1.08427 D7 -1.00958 0.00044 0.00013 0.00893 0.00905 -1.00054 D8 1.07373 0.00053 0.00010 0.01045 0.01054 1.08427 D9 -3.09290 0.00034 0.00016 0.00741 0.00756 -3.08534 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 2.14604 0.00009 0.00029 0.00472 0.00501 2.15105 D13 -0.99556 0.00009 0.00029 0.00472 0.00501 -0.99055 D14 -2.14604 -0.00009 -0.00029 -0.00472 -0.00501 -2.15105 D15 0.99556 -0.00009 -0.00029 -0.00472 -0.00501 0.99055 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -1.04340 0.00013 0.00011 0.00190 0.00202 -1.04138 D46 1.04340 -0.00013 -0.00011 -0.00190 -0.00202 1.04138 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 2.09820 0.00013 0.00011 0.00190 0.00202 2.10021 D49 -2.09820 -0.00013 -0.00011 -0.00190 -0.00202 -2.10021 Item Value Threshold Converged? Maximum Force 0.003501 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.026363 0.001800 NO RMS Displacement 0.006446 0.001200 NO Predicted change in Energy=-1.049443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094657 0.000000 0.023195 2 6 0 0.107008 0.000000 1.537700 3 1 0 1.173030 0.000000 1.772891 4 1 0 -0.334202 0.883635 2.004220 5 1 0 -0.334202 -0.883635 2.004220 6 6 0 -1.528351 0.000000 -0.470816 7 6 0 -2.631408 0.000000 0.385626 8 6 0 -3.926384 0.000000 -0.114888 9 6 0 -4.163641 0.000000 -1.491024 10 6 0 -3.061118 0.000000 -2.354324 11 6 0 -1.770261 0.000000 -1.849456 12 1 0 -0.929930 0.000000 -2.536068 13 1 0 -3.205775 0.000000 -3.427297 14 6 0 -5.576864 0.000000 -1.981176 15 6 0 -5.834690 0.000000 -3.476140 16 1 0 -6.909510 0.000000 -3.643358 17 1 0 -5.393390 0.880790 -3.949796 18 1 0 -5.393390 -0.880790 -3.949796 19 8 0 -6.508573 0.000000 -1.198597 20 1 0 -4.778040 0.000000 0.553346 21 1 0 -2.484499 0.000000 1.458420 22 1 0 0.411780 -0.871143 -0.406308 23 1 0 0.411780 0.871143 -0.406308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527872 0.000000 3 H 2.160664 1.091658 0.000000 4 H 2.182350 1.092300 1.762406 0.000000 5 H 2.182350 1.092300 1.762406 1.767270 0.000000 6 C 1.516418 2.590084 3.511649 2.886625 2.886625 7 C 2.562511 2.970892 4.049476 2.945813 2.945813 8 C 3.834214 4.358818 5.437622 4.263238 4.263238 9 C 4.341600 5.235610 6.255654 5.259482 5.259482 10 C 3.801643 5.018454 5.912861 5.216684 5.216684 11 C 2.512861 3.872592 4.667373 4.206412 4.206412 12 H 2.692119 4.203668 4.794744 4.663680 4.663680 13 H 4.645961 5.968729 6.798228 6.207103 6.207103 14 C 5.837131 6.684975 7.723607 6.644524 6.644524 15 C 6.722598 7.774469 8.755597 7.814763 7.814763 16 H 7.738593 8.722091 9.729502 8.712670 8.712670 17 H 6.681094 7.819385 8.754588 7.813175 8.009924 18 H 6.681094 7.819385 8.754588 8.009924 7.813175 19 O 6.529249 7.159136 8.236308 7.011540 7.011540 20 H 4.713294 4.983237 6.074745 4.757472 4.757472 21 H 2.787689 2.592719 3.671023 2.387987 2.387987 22 H 1.095373 2.151963 2.467246 3.073497 2.523349 23 H 1.095373 2.151963 2.467246 2.523349 3.073497 6 7 8 9 10 6 C 0.000000 7 C 1.396506 0.000000 8 C 2.424303 1.388336 0.000000 9 C 2.825877 2.422716 1.396439 0.000000 10 C 2.428370 2.773441 2.400783 1.400302 0.000000 11 C 1.399703 2.395238 2.767235 2.420071 1.386075 12 H 2.150203 3.381023 3.852382 3.398383 2.138924 13 H 3.399196 3.855941 3.389886 2.160246 1.082680 14 C 4.321071 3.778553 2.491409 1.495810 2.543269 15 C 5.251336 5.017395 3.865184 2.594820 2.991851 16 H 6.246750 5.876637 4.620513 3.488887 4.058537 17 H 5.274241 5.215383 4.199335 2.886803 2.959867 18 H 5.274241 5.215383 4.199335 2.886803 2.959867 19 O 5.033118 4.188337 2.800379 2.363095 3.636021 20 H 3.407255 2.153174 1.082523 2.134698 3.376739 21 H 2.153177 1.082806 2.134088 3.393927 3.856100 22 H 2.127712 3.262981 4.434352 4.782257 4.076111 23 H 2.127712 3.262981 4.434352 4.782257 4.076111 11 12 13 14 15 11 C 0.000000 12 H 1.085169 0.000000 13 H 2.133139 2.444128 0.000000 14 C 3.808881 4.679947 2.777288 0.000000 15 C 4.377863 4.994037 2.629369 1.517034 0.000000 16 H 5.443340 6.081239 3.710031 2.130444 1.087749 17 H 4.279519 4.764126 2.415462 2.164467 1.093109 18 H 4.279519 4.764126 2.415462 2.164467 1.093109 19 O 4.782804 5.736731 3.984417 1.216763 2.375147 20 H 3.849700 4.934818 4.279899 2.657428 4.165725 21 H 3.384107 4.286329 4.938671 4.625316 5.964366 22 H 2.757331 2.663635 4.792908 6.253236 7.014353 23 H 2.757331 2.663635 4.792908 6.253236 7.014353 16 17 18 19 20 16 H 0.000000 17 H 1.779976 0.000000 18 H 1.779976 1.761580 0.000000 19 O 2.477420 3.096534 3.096534 0.000000 20 H 4.706961 4.629550 4.629550 2.462528 0.000000 21 H 6.753433 6.203728 6.203728 4.822127 2.465662 22 H 8.052246 7.023217 6.801206 7.019821 5.349211 23 H 8.052246 6.801206 7.023217 7.019821 5.349211 21 22 23 21 H 0.000000 22 H 3.553102 0.000000 23 H 3.553102 1.742287 0.000000 Stoichiometry C10H12O Framework group CS[SG(C10H6O),X(H6)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433034 3.172995 0.000000 2 6 0 0.837775 4.021192 0.000000 3 1 0 0.579326 5.081816 0.000000 4 1 0 1.450950 3.830603 0.883635 5 1 0 1.450950 3.830603 -0.883635 6 6 0 -0.244978 1.668283 0.000000 7 6 0 1.009797 1.055285 0.000000 8 6 0 1.130910 -0.327758 0.000000 9 6 0 0.000000 -1.146955 0.000000 10 6 0 -1.260697 -0.537458 0.000000 11 6 0 -1.376086 0.843805 0.000000 12 1 0 -2.362664 1.295754 0.000000 13 1 0 -2.160234 -1.139977 0.000000 14 6 0 0.182503 -2.631590 0.000000 15 6 0 -1.046024 -3.521597 0.000000 16 1 0 -0.722676 -4.560175 0.000000 17 1 0 -1.665644 -3.334070 0.880790 18 1 0 -1.665644 -3.334070 -0.880790 19 8 0 1.295488 -3.123297 0.000000 20 1 0 2.105978 -0.797968 0.000000 21 1 0 1.908182 1.659747 0.000000 22 1 0 -1.041710 3.438449 -0.871143 23 1 0 -1.041710 3.438449 0.871143 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2255271 0.5539154 0.4768975 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 279 symmetry adapted cartesian basis functions of A' symmetry. There are 112 symmetry adapted cartesian basis functions of A" symmetry. There are 257 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 369 basis functions, 558 primitive gaussians, 391 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.7723849775 Hartrees. NAtoms= 23 NActive= 23 NUniq= 20 SFac= 1.32D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 369 RedAO= T EigKep= 1.26D-06 NBF= 257 112 NBsUse= 368 1.00D-06 EigRej= 8.94D-07 NBFU= 256 112 Initial guess from the checkpoint file: "/scratch/webmo-13362/402260/Gau-17361.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000064 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -463.664529177 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0044 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 -0.000673094 0.000000000 0.000481786 2 6 0.000134530 0.000000000 -0.000390326 3 1 -0.000018891 0.000000000 0.000147647 4 1 0.000014744 0.000014145 0.000083758 5 1 0.000014744 -0.000014145 0.000083758 6 6 0.000682024 0.000000000 -0.000593060 7 6 -0.000450171 0.000000000 0.000353219 8 6 0.000076631 0.000000000 -0.000107795 9 6 0.000269139 0.000000000 0.000028629 10 6 -0.000079758 0.000000000 0.000176651 11 6 -0.000341550 0.000000000 0.000138753 12 1 -0.000040702 0.000000000 -0.000004639 13 1 0.000060249 0.000000000 -0.000002207 14 6 -0.000013610 0.000000000 -0.000091660 15 6 -0.000015685 0.000000000 0.000024182 16 1 -0.000031609 0.000000000 -0.000083229 17 1 0.000001865 0.000035394 0.000116775 18 1 0.000001865 -0.000035394 0.000116775 19 8 0.000299674 0.000000000 -0.000016267 20 1 -0.000044356 0.000000000 0.000053344 21 1 -0.000126898 0.000000000 -0.000252208 22 1 0.000140429 -0.000121444 -0.000131943 23 1 0.000140429 0.000121444 -0.000131943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682024 RMS 0.000195306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409905 RMS 0.000111555 Search for a local minimum. Step number 4 out of a maximum of 121 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 DE= -1.04D-04 DEPred=-1.05D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 8.4853D-01 1.1703D-01 Trust test= 9.92D-01 RLast= 3.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01121 0.01294 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.03481 Eigenvalues --- 0.04875 0.05321 0.05514 0.06969 0.07182 Eigenvalues --- 0.10029 0.13221 0.14888 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16133 0.16176 0.21994 0.22332 0.22853 Eigenvalues --- 0.23693 0.24650 0.25020 0.25133 0.26276 Eigenvalues --- 0.28063 0.28519 0.29737 0.30093 0.34512 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34891 Eigenvalues --- 0.35378 0.38203 0.40376 0.41532 0.41786 Eigenvalues --- 0.42268 0.46428 0.75414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.47723690D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99910 0.00090 Iteration 1 RMS(Cart)= 0.00080942 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 8.73D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88726 -0.00006 0.00001 -0.00051 -0.00050 2.88676 R2 2.86562 -0.00019 0.00000 -0.00098 -0.00098 2.86463 R3 2.06996 0.00021 0.00000 0.00069 0.00068 2.07064 R4 2.06996 0.00021 0.00000 0.00069 0.00068 2.07064 R5 2.06294 0.00001 0.00000 0.00006 0.00006 2.06300 R6 2.06415 0.00004 0.00000 0.00016 0.00016 2.06431 R7 2.06415 0.00004 0.00000 0.00016 0.00016 2.06431 R8 2.63901 0.00041 0.00000 0.00107 0.00107 2.64008 R9 2.64506 -0.00017 -0.00001 -0.00022 -0.00022 2.64483 R10 2.62357 -0.00030 0.00000 -0.00061 -0.00061 2.62296 R11 2.04621 -0.00027 0.00000 -0.00066 -0.00066 2.04554 R12 2.63889 -0.00025 0.00000 -0.00043 -0.00043 2.63845 R13 2.04567 0.00007 0.00000 0.00024 0.00024 2.04591 R14 2.64619 -0.00029 0.00000 -0.00059 -0.00059 2.64560 R15 2.82667 -0.00025 0.00000 -0.00068 -0.00069 2.82598 R16 2.61930 -0.00026 0.00000 -0.00060 -0.00060 2.61870 R17 2.04597 -0.00001 0.00000 0.00004 0.00004 2.04600 R18 2.05067 -0.00003 0.00000 -0.00004 -0.00005 2.05063 R19 2.86678 -0.00017 -0.00001 -0.00041 -0.00041 2.86637 R20 2.29935 -0.00024 0.00000 -0.00033 -0.00033 2.29902 R21 2.05555 0.00004 0.00000 0.00015 0.00015 2.05570 R22 2.06568 -0.00002 0.00000 -0.00004 -0.00004 2.06563 R23 2.06568 -0.00002 0.00000 -0.00004 -0.00004 2.06563 A1 2.03500 0.00022 0.00000 0.00083 0.00083 2.03583 A2 1.90461 -0.00004 0.00000 0.00008 0.00008 1.90470 A3 1.90461 -0.00004 0.00000 0.00008 0.00008 1.90470 A4 1.88534 -0.00007 -0.00001 0.00008 0.00007 1.88541 A5 1.88534 -0.00007 -0.00001 0.00008 0.00007 1.88541 A6 1.83898 -0.00002 0.00001 -0.00139 -0.00138 1.83761 A7 1.92032 0.00018 -0.00001 0.00132 0.00131 1.92163 A8 1.94986 0.00006 0.00000 0.00038 0.00038 1.95024 A9 1.94986 0.00006 0.00000 0.00038 0.00038 1.95024 A10 1.87803 -0.00012 0.00000 -0.00074 -0.00074 1.87729 A11 1.87803 -0.00012 0.00000 -0.00074 -0.00074 1.87729 A12 1.88479 -0.00007 0.00000 -0.00072 -0.00072 1.88407 A13 2.14956 -0.00006 0.00000 -0.00062 -0.00061 2.14895 A14 2.07633 0.00020 -0.00001 0.00109 0.00109 2.07742 A15 2.05729 -0.00014 0.00000 -0.00048 -0.00047 2.05682 A16 2.11257 -0.00002 0.00000 0.00006 0.00005 2.11263 A17 2.09490 0.00010 0.00000 0.00044 0.00044 2.09534 A18 2.07571 -0.00008 0.00000 -0.00049 -0.00049 2.07522 A19 2.11034 -0.00006 0.00000 -0.00021 -0.00021 2.11013 A20 2.10748 0.00002 0.00000 0.00007 0.00007 2.10755 A21 2.06536 0.00005 0.00000 0.00014 0.00014 2.06550 A22 2.06437 0.00017 0.00000 0.00046 0.00046 2.06483 A23 2.07538 -0.00021 0.00000 -0.00081 -0.00081 2.07457 A24 2.14344 0.00004 0.00000 0.00035 0.00035 2.14379 A25 2.10447 -0.00002 0.00000 -0.00013 -0.00013 2.10434 A26 2.10109 0.00007 0.00000 0.00048 0.00048 2.10157 A27 2.07763 -0.00005 0.00000 -0.00036 -0.00036 2.07727 A28 2.11732 0.00007 0.00000 0.00030 0.00029 2.11761 A29 2.08216 0.00000 0.00000 0.00006 0.00006 2.08222 A30 2.08371 -0.00006 0.00000 -0.00035 -0.00035 2.08336 A31 2.07543 0.00005 0.00001 -0.00004 -0.00004 2.07539 A32 2.10912 -0.00023 0.00000 -0.00076 -0.00077 2.10835 A33 2.09864 0.00018 0.00000 0.00081 0.00080 2.09944 A34 1.89592 0.00017 0.00000 0.00125 0.00125 1.89717 A35 1.93734 -0.00016 0.00000 -0.00095 -0.00096 1.93639 A36 1.93734 -0.00016 0.00000 -0.00095 -0.00096 1.93639 A37 1.90954 0.00001 0.00000 0.00010 0.00010 1.90964 A38 1.90954 0.00001 0.00000 0.00010 0.00010 1.90964 A39 1.87394 0.00014 0.00000 0.00046 0.00046 1.87440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05679 0.00001 0.00000 0.00019 0.00019 -1.05660 D3 1.05679 -0.00001 0.00000 -0.00019 -0.00019 1.05660 D4 1.00054 -0.00003 0.00001 -0.00078 -0.00077 0.99976 D5 3.08534 -0.00003 0.00001 -0.00059 -0.00058 3.08476 D6 -1.08427 -0.00004 0.00001 -0.00097 -0.00096 -1.08523 D7 -1.00054 0.00003 -0.00001 0.00078 0.00077 -0.99976 D8 1.08427 0.00004 -0.00001 0.00097 0.00096 1.08523 D9 -3.08534 0.00003 -0.00001 0.00059 0.00058 -3.08476 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 2.15105 0.00005 0.00000 0.00077 0.00076 2.15181 D13 -0.99055 0.00005 0.00000 0.00077 0.00076 -0.98978 D14 -2.15105 -0.00005 0.00000 -0.00077 -0.00076 -2.15181 D15 0.99055 -0.00005 0.00000 -0.00077 -0.00076 0.98978 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -1.04138 0.00002 0.00000 0.00034 0.00034 -1.04104 D46 1.04138 -0.00002 0.00000 -0.00034 -0.00034 1.04104 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 2.10021 0.00002 0.00000 0.00034 0.00034 2.10055 D49 -2.10021 -0.00002 0.00000 -0.00034 -0.00034 -2.10055 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.003292 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-2.431603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095227 0.000000 0.023289 2 6 0 0.106521 0.000000 1.537515 3 1 0 1.172284 0.000000 1.774029 4 1 0 -0.334727 0.883474 2.004503 5 1 0 -0.334727 -0.883474 2.004503 6 6 0 -1.528059 0.000000 -0.471625 7 6 0 -2.631678 0.000000 0.385013 8 6 0 -3.926311 0.000000 -0.115489 9 6 0 -4.163127 0.000000 -1.491468 10 6 0 -3.060998 0.000000 -2.354764 11 6 0 -1.770415 0.000000 -1.850067 12 1 0 -0.930374 0.000000 -2.536996 13 1 0 -3.205323 0.000000 -3.427801 14 6 0 -5.576260 0.000000 -1.980770 15 6 0 -5.834764 0.000000 -3.475396 16 1 0 -6.909533 0.000000 -3.643452 17 1 0 -5.393055 0.880921 -3.948373 18 1 0 -5.393055 -0.880921 -3.948373 19 8 0 -6.506831 0.000000 -1.197109 20 1 0 -4.778168 0.000000 0.552692 21 1 0 -2.485432 0.000000 1.457543 22 1 0 0.411984 -0.870974 -0.406568 23 1 0 0.411984 0.870974 -0.406568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527607 0.000000 3 H 2.161406 1.091691 0.000000 4 H 2.182452 1.092385 1.762024 0.000000 5 H 2.182452 1.092385 1.762024 1.766948 0.000000 6 C 1.515899 2.590077 3.512096 2.887175 2.887175 7 C 2.562114 2.970858 4.049629 2.946058 2.946058 8 C 3.833597 4.358458 5.437458 4.263140 4.263140 9 C 4.340772 5.234944 6.255405 5.259181 5.259181 10 C 3.801439 5.018268 5.913342 5.216923 5.216923 11 C 2.513109 3.872802 4.668356 4.207070 4.207070 12 H 2.693052 4.204377 4.796468 4.664819 4.664819 13 H 4.645720 5.968473 6.798712 6.207316 6.207316 14 C 5.835922 6.683737 7.722783 6.643538 6.643538 15 C 6.721837 7.773554 8.755295 7.814104 7.814104 16 H 7.738201 8.721664 9.729587 8.712519 8.712519 17 H 6.679604 7.817693 8.753605 7.811749 8.008527 18 H 6.679604 7.817693 8.753605 8.008527 7.811749 19 O 6.526717 7.156437 8.233861 7.008973 7.008973 20 H 4.712771 4.982978 6.074500 4.757358 4.757358 21 H 2.787502 2.593187 3.671383 2.388561 2.388561 22 H 1.095735 2.152060 2.468129 3.073911 2.524084 23 H 1.095735 2.152060 2.468129 2.524084 3.073911 6 7 8 9 10 6 C 0.000000 7 C 1.397070 0.000000 8 C 2.424551 1.388012 0.000000 9 C 2.825538 2.422090 1.396209 0.000000 10 C 2.428191 2.773210 2.400650 1.399989 0.000000 11 C 1.399585 2.395278 2.767065 2.419436 1.385758 12 H 2.150112 3.381209 3.852186 3.397621 2.138403 13 H 3.398851 3.855725 3.389872 2.160272 1.082699 14 C 4.320353 3.777234 2.490302 1.495447 2.542914 15 C 5.250747 5.016225 3.864087 2.594290 2.991587 16 H 6.246658 5.876101 4.620187 3.489094 4.058563 17 H 5.272759 5.213392 4.197423 2.885330 2.958733 18 H 5.272759 5.213392 4.197423 2.885330 2.958733 19 O 5.031351 4.185680 2.798032 2.362116 3.635097 20 H 3.407702 2.153030 1.082648 2.134681 3.376681 21 H 2.153661 1.082455 2.133205 3.392835 3.855511 22 H 2.127580 3.263292 4.434425 4.781971 4.076232 23 H 2.127580 3.263292 4.434425 4.781971 4.076232 11 12 13 14 15 11 C 0.000000 12 H 1.085145 0.000000 13 H 2.132652 2.443139 0.000000 14 C 3.808089 4.679065 2.777632 0.000000 15 C 4.377286 4.993360 2.629872 1.516816 0.000000 16 H 5.443047 6.080673 3.710482 2.131226 1.087828 17 H 4.278134 4.762723 2.415200 2.163572 1.093085 18 H 4.278134 4.762723 2.415200 2.163572 1.093085 19 O 4.781212 5.735169 3.984462 1.216588 2.375345 20 H 3.849654 4.934743 4.279972 2.656197 4.164359 21 H 3.384012 4.286555 4.938100 4.623334 5.962543 22 H 2.757743 2.664440 4.792844 6.252661 7.014140 23 H 2.757743 2.664440 4.792844 6.252661 7.014140 16 17 18 19 20 16 H 0.000000 17 H 1.780085 0.000000 18 H 1.780085 1.761841 0.000000 19 O 2.479266 3.096122 3.096122 0.000000 20 H 4.706414 4.627493 4.627493 2.459690 0.000000 21 H 6.752245 6.201147 6.201147 4.818592 2.464832 22 H 8.052367 7.022250 6.800218 7.018087 5.349435 23 H 8.052367 6.800218 7.022250 7.018087 5.349435 21 22 23 21 H 0.000000 22 H 3.553664 0.000000 23 H 3.553664 1.741948 0.000000 Stoichiometry C10H12O Framework group CS[SG(C10H6O),X(H6)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434091 3.172194 0.000000 2 6 0 0.836035 4.020935 0.000000 3 1 0 0.578393 5.081789 0.000000 4 1 0 1.449736 3.830804 0.883474 5 1 0 1.449736 3.830804 -0.883474 6 6 0 -0.246522 1.667944 0.000000 7 6 0 1.008963 1.055115 0.000000 8 6 0 1.130581 -0.327559 0.000000 9 6 0 0.000000 -1.146819 0.000000 10 6 0 -1.260805 -0.538262 0.000000 11 6 0 -1.376871 0.842627 0.000000 12 1 0 -2.363816 1.293714 0.000000 13 1 0 -2.160264 -1.140931 0.000000 14 6 0 0.183919 -2.630913 0.000000 15 6 0 -1.043589 -3.521953 0.000000 16 1 0 -0.720532 -4.560703 0.000000 17 1 0 -1.662868 -3.334049 0.880921 18 1 0 -1.662868 -3.334049 -0.880921 19 8 0 1.297603 -3.120602 0.000000 20 1 0 2.105909 -0.797518 0.000000 21 1 0 1.907121 1.659285 0.000000 22 1 0 -1.043549 3.437901 -0.870974 23 1 0 -1.043549 3.437901 0.870974 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2252427 0.5541752 0.4770832 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 279 symmetry adapted cartesian basis functions of A' symmetry. There are 112 symmetry adapted cartesian basis functions of A" symmetry. There are 257 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 369 basis functions, 558 primitive gaussians, 391 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.8480213233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 20 SFac= 1.32D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 369 RedAO= T EigKep= 1.26D-06 NBF= 257 112 NBsUse= 368 1.00D-06 EigRej= 8.92D-07 NBFU= 256 112 Initial guess from the checkpoint file: "/scratch/webmo-13362/402260/Gau-17361.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000269 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -463.664531770 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0044 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 -0.000085001 0.000000000 0.000103467 2 6 0.000032095 0.000000000 -0.000060159 3 1 -0.000007389 0.000000000 0.000004106 4 1 0.000003566 0.000005941 0.000014399 5 1 0.000003566 -0.000005941 0.000014399 6 6 0.000093823 0.000000000 -0.000195473 7 6 -0.000075231 0.000000000 0.000037883 8 6 0.000013932 0.000000000 0.000031330 9 6 0.000121217 0.000000000 -0.000046040 10 6 -0.000141414 0.000000000 0.000011587 11 6 0.000045259 0.000000000 0.000171900 12 1 0.000005664 0.000000000 0.000001491 13 1 0.000014574 0.000000000 0.000017156 14 6 0.000015599 0.000000000 -0.000154321 15 6 -0.000022630 0.000000000 0.000003345 16 1 0.000018403 0.000000000 -0.000007995 17 1 -0.000005251 0.000015592 0.000035953 18 1 -0.000005251 -0.000015592 0.000035953 19 8 -0.000075340 0.000000000 0.000053959 20 1 0.000026727 0.000000000 -0.000015770 21 1 -0.000009688 0.000000000 -0.000029438 22 1 0.000016385 -0.000014176 -0.000013867 23 1 0.000016385 0.000014176 -0.000013867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195473 RMS 0.000052125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132132 RMS 0.000027685 Search for a local minimum. Step number 5 out of a maximum of 121 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= -2.59D-06 DEPred=-2.43D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-03 DXNew= 8.4853D-01 1.5723D-02 Trust test= 1.07D+00 RLast= 5.24D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01121 0.01295 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.03474 Eigenvalues --- 0.04749 0.05324 0.05504 0.06995 0.07178 Eigenvalues --- 0.10028 0.13227 0.14456 0.15468 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16059 0.16278 0.21747 0.22069 0.22901 Eigenvalues --- 0.23339 0.24696 0.25079 0.25293 0.26586 Eigenvalues --- 0.28146 0.28611 0.30006 0.30970 0.34289 Eigenvalues --- 0.34769 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34841 0.35009 Eigenvalues --- 0.35257 0.38076 0.39710 0.41062 0.41746 Eigenvalues --- 0.43537 0.46009 0.76807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.58338324D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09718 -0.09602 -0.00116 Iteration 1 RMS(Cart)= 0.00028362 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.59D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88676 -0.00003 -0.00006 -0.00010 -0.00015 2.88660 R2 2.86463 0.00000 -0.00010 -0.00002 -0.00011 2.86452 R3 2.07064 0.00002 0.00007 0.00005 0.00012 2.07076 R4 2.07064 0.00002 0.00007 0.00005 0.00012 2.07076 R5 2.06300 -0.00001 0.00001 -0.00002 -0.00002 2.06298 R6 2.06431 0.00001 0.00002 0.00003 0.00004 2.06435 R7 2.06431 0.00001 0.00002 0.00003 0.00004 2.06435 R8 2.64008 0.00006 0.00011 0.00010 0.00021 2.64029 R9 2.64483 -0.00013 -0.00001 -0.00033 -0.00035 2.64449 R10 2.62296 -0.00002 -0.00005 -0.00002 -0.00008 2.62288 R11 2.04554 -0.00003 -0.00006 -0.00005 -0.00011 2.04543 R12 2.63845 0.00001 -0.00004 0.00007 0.00004 2.63849 R13 2.04591 -0.00003 0.00002 -0.00010 -0.00008 2.04583 R14 2.64560 -0.00009 -0.00005 -0.00019 -0.00024 2.64536 R15 2.82598 0.00008 -0.00006 0.00037 0.00031 2.82630 R16 2.61870 0.00007 -0.00005 0.00023 0.00017 2.61888 R17 2.04600 -0.00002 0.00001 -0.00006 -0.00005 2.04595 R18 2.05063 0.00000 0.00000 0.00002 0.00001 2.05064 R19 2.86637 -0.00007 -0.00003 -0.00023 -0.00026 2.86611 R20 2.29902 0.00009 -0.00003 0.00016 0.00013 2.29915 R21 2.05570 -0.00002 0.00002 -0.00006 -0.00004 2.05566 R22 2.06563 -0.00001 0.00000 -0.00002 -0.00002 2.06561 R23 2.06563 -0.00001 0.00000 -0.00002 -0.00002 2.06561 A1 2.03583 0.00009 0.00008 0.00038 0.00046 2.03629 A2 1.90470 -0.00002 0.00001 -0.00006 -0.00006 1.90464 A3 1.90470 -0.00002 0.00001 -0.00006 -0.00006 1.90464 A4 1.88541 -0.00003 0.00002 -0.00009 -0.00007 1.88534 A5 1.88541 -0.00003 0.00002 -0.00009 -0.00007 1.88534 A6 1.83761 0.00001 -0.00015 -0.00013 -0.00028 1.83733 A7 1.92163 0.00000 0.00014 -0.00011 0.00002 1.92166 A8 1.95024 0.00001 0.00004 0.00010 0.00014 1.95038 A9 1.95024 0.00001 0.00004 0.00010 0.00014 1.95038 A10 1.87729 -0.00001 -0.00008 -0.00005 -0.00013 1.87717 A11 1.87729 -0.00001 -0.00008 -0.00005 -0.00013 1.87717 A12 1.88407 -0.00001 -0.00007 0.00001 -0.00006 1.88401 A13 2.14895 0.00002 -0.00007 0.00007 0.00000 2.14895 A14 2.07742 0.00002 0.00011 0.00005 0.00017 2.07758 A15 2.05682 -0.00004 -0.00005 -0.00012 -0.00017 2.05665 A16 2.11263 0.00001 0.00001 0.00004 0.00004 2.11267 A17 2.09534 0.00000 0.00004 -0.00002 0.00002 2.09536 A18 2.07522 -0.00001 -0.00005 -0.00001 -0.00006 2.07516 A19 2.11013 0.00001 -0.00002 0.00007 0.00005 2.11018 A20 2.10755 -0.00001 0.00001 -0.00007 -0.00006 2.10749 A21 2.06550 0.00000 0.00001 0.00000 0.00001 2.06551 A22 2.06483 -0.00002 0.00004 -0.00013 -0.00009 2.06475 A23 2.07457 0.00001 -0.00008 0.00009 0.00001 2.07458 A24 2.14379 0.00001 0.00004 0.00004 0.00008 2.14386 A25 2.10434 0.00001 -0.00001 0.00003 0.00002 2.10436 A26 2.10157 0.00001 0.00005 0.00005 0.00010 2.10167 A27 2.07727 -0.00002 -0.00004 -0.00008 -0.00012 2.07716 A28 2.11761 0.00003 0.00003 0.00012 0.00015 2.11776 A29 2.08222 -0.00002 0.00001 -0.00010 -0.00009 2.08213 A30 2.08336 -0.00001 -0.00004 -0.00002 -0.00006 2.08330 A31 2.07539 0.00001 -0.00001 0.00002 0.00001 2.07540 A32 2.10835 0.00000 -0.00007 0.00006 -0.00001 2.10834 A33 2.09944 -0.00001 0.00008 -0.00009 0.00000 2.09944 A34 1.89717 0.00003 0.00012 0.00013 0.00025 1.89742 A35 1.93639 -0.00004 -0.00009 -0.00025 -0.00035 1.93604 A36 1.93639 -0.00004 -0.00009 -0.00025 -0.00035 1.93604 A37 1.90964 0.00001 0.00001 0.00003 0.00004 1.90968 A38 1.90964 0.00001 0.00001 0.00003 0.00004 1.90968 A39 1.87440 0.00005 0.00004 0.00032 0.00036 1.87476 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05660 0.00000 0.00002 -0.00008 -0.00005 -1.05665 D3 1.05660 0.00000 -0.00002 0.00008 0.00005 1.05665 D4 0.99976 -0.00001 -0.00009 -0.00011 -0.00019 0.99957 D5 3.08476 -0.00001 -0.00007 -0.00018 -0.00025 3.08451 D6 -1.08523 -0.00001 -0.00011 -0.00003 -0.00014 -1.08537 D7 -0.99976 0.00001 0.00009 0.00011 0.00019 -0.99957 D8 1.08523 0.00001 0.00011 0.00003 0.00014 1.08537 D9 -3.08476 0.00001 0.00007 0.00018 0.00025 -3.08451 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 2.15181 0.00001 0.00008 0.00012 0.00020 2.15201 D13 -0.98978 0.00001 0.00008 0.00012 0.00020 -0.98959 D14 -2.15181 -0.00001 -0.00008 -0.00012 -0.00020 -2.15201 D15 0.98978 -0.00001 -0.00008 -0.00012 -0.00020 0.98959 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -1.04104 0.00000 0.00004 -0.00003 0.00000 -1.04104 D46 1.04104 0.00000 -0.00004 0.00003 0.00000 1.04104 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 2.10055 0.00000 0.00004 -0.00003 0.00000 2.10055 D49 -2.10055 0.00000 -0.00004 0.00003 0.00000 -2.10055 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001155 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-1.613105D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5159 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0924 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3971 -DE/DX = 0.0001 ! ! R9 R(6,11) 1.3996 -DE/DX = -0.0001 ! ! R10 R(7,8) 1.388 -DE/DX = 0.0 ! ! R11 R(7,21) 1.0825 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3962 -DE/DX = 0.0 ! ! R13 R(8,20) 1.0826 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4 -DE/DX = -0.0001 ! ! R15 R(9,14) 1.4954 -DE/DX = 0.0001 ! ! R16 R(10,11) 1.3858 -DE/DX = 0.0001 ! ! R17 R(10,13) 1.0827 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0851 -DE/DX = 0.0 ! ! R19 R(14,15) 1.5168 -DE/DX = -0.0001 ! ! R20 R(14,19) 1.2166 -DE/DX = 0.0001 ! ! R21 R(15,16) 1.0878 -DE/DX = 0.0 ! ! R22 R(15,17) 1.0931 -DE/DX = 0.0 ! ! R23 R(15,18) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.6445 -DE/DX = 0.0001 ! ! A2 A(2,1,22) 109.1311 -DE/DX = 0.0 ! ! A3 A(2,1,23) 109.1311 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.0261 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.0261 -DE/DX = 0.0 ! ! A6 A(22,1,23) 105.2872 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1015 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7405 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.7405 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.561 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.561 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9493 -DE/DX = 0.0 ! ! A13 A(1,6,7) 123.1257 -DE/DX = 0.0 ! ! A14 A(1,6,11) 119.0271 -DE/DX = 0.0 ! ! A15 A(7,6,11) 117.8472 -DE/DX = 0.0 ! ! A16 A(6,7,8) 121.0447 -DE/DX = 0.0 ! ! A17 A(6,7,21) 120.0542 -DE/DX = 0.0 ! ! A18 A(8,7,21) 118.9011 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.9017 -DE/DX = 0.0 ! ! A20 A(7,8,20) 120.7537 -DE/DX = 0.0 ! ! A21 A(9,8,20) 118.3446 -DE/DX = 0.0 ! ! A22 A(8,9,10) 118.3062 -DE/DX = 0.0 ! ! A23 A(8,9,14) 118.864 -DE/DX = 0.0 ! ! A24 A(10,9,14) 122.8298 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.5699 -DE/DX = 0.0 ! ! A26 A(9,10,13) 120.4112 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.0189 -DE/DX = 0.0 ! ! A28 A(6,11,10) 121.3303 -DE/DX = 0.0 ! ! A29 A(6,11,12) 119.3023 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.3675 -DE/DX = 0.0 ! ! A31 A(9,14,15) 118.9112 -DE/DX = 0.0 ! ! A32 A(9,14,19) 120.7997 -DE/DX = 0.0 ! ! A33 A(15,14,19) 120.2892 -DE/DX = 0.0 ! ! A34 A(14,15,16) 108.6996 -DE/DX = 0.0 ! ! A35 A(14,15,17) 110.9468 -DE/DX = 0.0 ! ! A36 A(14,15,18) 110.9468 -DE/DX = 0.0 ! ! A37 A(16,15,17) 109.4143 -DE/DX = 0.0 ! ! A38 A(16,15,18) 109.4143 -DE/DX = 0.0 ! ! A39 A(17,15,18) 107.3951 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.5387 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.5387 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 57.2822 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) 176.7435 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -62.1791 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -57.2822 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 62.1791 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) -176.7435 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 180.0 -DE/DX = 0.0 ! ! D12 D(22,1,6,7) 123.2896 -DE/DX = 0.0 ! ! D13 D(22,1,6,11) -56.7104 -DE/DX = 0.0 ! ! D14 D(23,1,6,7) -123.2896 -DE/DX = 0.0 ! ! D15 D(23,1,6,11) 56.7104 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D17 D(1,6,7,21) 0.0 -DE/DX = 0.0 ! ! D18 D(11,6,7,8) 0.0 -DE/DX = 0.0 ! ! D19 D(11,6,7,21) 180.0 -DE/DX = 0.0 ! ! D20 D(1,6,11,10) 180.0 -DE/DX = 0.0 ! ! D21 D(1,6,11,12) 0.0 -DE/DX = 0.0 ! ! D22 D(7,6,11,10) 0.0 -DE/DX = 0.0 ! ! D23 D(7,6,11,12) 180.0 -DE/DX = 0.0 ! ! D24 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D25 D(6,7,8,20) 180.0 -DE/DX = 0.0 ! ! D26 D(21,7,8,9) 180.0 -DE/DX = 0.0 ! ! D27 D(21,7,8,20) 0.0 -DE/DX = 0.0 ! ! D28 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D29 D(7,8,9,14) 180.0 -DE/DX = 0.0 ! ! D30 D(20,8,9,10) 180.0 -DE/DX = 0.0 ! ! D31 D(20,8,9,14) 0.0 -DE/DX = 0.0 ! ! D32 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D33 D(8,9,10,13) 180.0 -DE/DX = 0.0 ! ! D34 D(14,9,10,11) 180.0 -DE/DX = 0.0 ! ! D35 D(14,9,10,13) 0.0 -DE/DX = 0.0 ! ! D36 D(8,9,14,15) 180.0 -DE/DX = 0.0 ! ! D37 D(8,9,14,19) 0.0 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 0.0 -DE/DX = 0.0 ! ! D39 D(10,9,14,19) 180.0 -DE/DX = 0.0 ! ! D40 D(9,10,11,6) 0.0 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D42 D(13,10,11,6) 180.0 -DE/DX = 0.0 ! ! D43 D(13,10,11,12) 0.0 -DE/DX = 0.0 ! ! D44 D(9,14,15,16) 180.0 -DE/DX = 0.0 ! ! D45 D(9,14,15,17) -59.6474 -DE/DX = 0.0 ! ! D46 D(9,14,15,18) 59.6474 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.0 -DE/DX = 0.0 ! ! D48 D(19,14,15,17) 120.3526 -DE/DX = 0.0 ! ! D49 D(19,14,15,18) -120.3526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095227 0.000000 0.023289 2 6 0 0.106521 0.000000 1.537515 3 1 0 1.172284 0.000000 1.774029 4 1 0 -0.334727 0.883474 2.004503 5 1 0 -0.334727 -0.883474 2.004503 6 6 0 -1.528059 0.000000 -0.471625 7 6 0 -2.631678 0.000000 0.385013 8 6 0 -3.926311 0.000000 -0.115489 9 6 0 -4.163127 0.000000 -1.491468 10 6 0 -3.060998 0.000000 -2.354764 11 6 0 -1.770415 0.000000 -1.850067 12 1 0 -0.930374 0.000000 -2.536996 13 1 0 -3.205323 0.000000 -3.427801 14 6 0 -5.576260 0.000000 -1.980770 15 6 0 -5.834764 0.000000 -3.475396 16 1 0 -6.909533 0.000000 -3.643452 17 1 0 -5.393055 0.880921 -3.948373 18 1 0 -5.393055 -0.880921 -3.948373 19 8 0 -6.506831 0.000000 -1.197109 20 1 0 -4.778168 0.000000 0.552692 21 1 0 -2.485432 0.000000 1.457543 22 1 0 0.411984 -0.870974 -0.406568 23 1 0 0.411984 0.870974 -0.406568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527607 0.000000 3 H 2.161406 1.091691 0.000000 4 H 2.182452 1.092385 1.762024 0.000000 5 H 2.182452 1.092385 1.762024 1.766948 0.000000 6 C 1.515899 2.590077 3.512096 2.887175 2.887175 7 C 2.562114 2.970858 4.049629 2.946058 2.946058 8 C 3.833597 4.358458 5.437458 4.263140 4.263140 9 C 4.340772 5.234944 6.255405 5.259181 5.259181 10 C 3.801439 5.018268 5.913342 5.216923 5.216923 11 C 2.513109 3.872802 4.668356 4.207070 4.207070 12 H 2.693052 4.204377 4.796468 4.664819 4.664819 13 H 4.645720 5.968473 6.798712 6.207316 6.207316 14 C 5.835922 6.683737 7.722783 6.643538 6.643538 15 C 6.721837 7.773554 8.755295 7.814104 7.814104 16 H 7.738201 8.721664 9.729587 8.712519 8.712519 17 H 6.679604 7.817693 8.753605 7.811749 8.008527 18 H 6.679604 7.817693 8.753605 8.008527 7.811749 19 O 6.526717 7.156437 8.233861 7.008973 7.008973 20 H 4.712771 4.982978 6.074500 4.757358 4.757358 21 H 2.787502 2.593187 3.671383 2.388561 2.388561 22 H 1.095735 2.152060 2.468129 3.073911 2.524084 23 H 1.095735 2.152060 2.468129 2.524084 3.073911 6 7 8 9 10 6 C 0.000000 7 C 1.397070 0.000000 8 C 2.424551 1.388012 0.000000 9 C 2.825538 2.422090 1.396209 0.000000 10 C 2.428191 2.773210 2.400650 1.399989 0.000000 11 C 1.399585 2.395278 2.767065 2.419436 1.385758 12 H 2.150112 3.381209 3.852186 3.397621 2.138403 13 H 3.398851 3.855725 3.389872 2.160272 1.082699 14 C 4.320353 3.777234 2.490302 1.495447 2.542914 15 C 5.250747 5.016225 3.864087 2.594290 2.991587 16 H 6.246658 5.876101 4.620187 3.489094 4.058563 17 H 5.272759 5.213392 4.197423 2.885330 2.958733 18 H 5.272759 5.213392 4.197423 2.885330 2.958733 19 O 5.031351 4.185680 2.798032 2.362116 3.635097 20 H 3.407702 2.153030 1.082648 2.134681 3.376681 21 H 2.153661 1.082455 2.133205 3.392835 3.855511 22 H 2.127580 3.263292 4.434425 4.781971 4.076232 23 H 2.127580 3.263292 4.434425 4.781971 4.076232 11 12 13 14 15 11 C 0.000000 12 H 1.085145 0.000000 13 H 2.132652 2.443139 0.000000 14 C 3.808089 4.679065 2.777632 0.000000 15 C 4.377286 4.993360 2.629872 1.516816 0.000000 16 H 5.443047 6.080673 3.710482 2.131226 1.087828 17 H 4.278134 4.762723 2.415200 2.163572 1.093085 18 H 4.278134 4.762723 2.415200 2.163572 1.093085 19 O 4.781212 5.735169 3.984462 1.216588 2.375345 20 H 3.849654 4.934743 4.279972 2.656197 4.164359 21 H 3.384012 4.286555 4.938100 4.623334 5.962543 22 H 2.757743 2.664440 4.792844 6.252661 7.014140 23 H 2.757743 2.664440 4.792844 6.252661 7.014140 16 17 18 19 20 16 H 0.000000 17 H 1.780085 0.000000 18 H 1.780085 1.761841 0.000000 19 O 2.479266 3.096122 3.096122 0.000000 20 H 4.706414 4.627493 4.627493 2.459690 0.000000 21 H 6.752245 6.201147 6.201147 4.818592 2.464832 22 H 8.052367 7.022250 6.800218 7.018087 5.349435 23 H 8.052367 6.800218 7.022250 7.018087 5.349435 21 22 23 21 H 0.000000 22 H 3.553664 0.000000 23 H 3.553664 1.741948 0.000000 Stoichiometry C10H12O Framework group CS[SG(C10H6O),X(H6)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434091 3.172194 0.000000 2 6 0 0.836035 4.020935 0.000000 3 1 0 0.578393 5.081789 0.000000 4 1 0 1.449736 3.830804 0.883474 5 1 0 1.449736 3.830804 -0.883474 6 6 0 -0.246522 1.667944 0.000000 7 6 0 1.008963 1.055115 0.000000 8 6 0 1.130581 -0.327559 0.000000 9 6 0 0.000000 -1.146819 0.000000 10 6 0 -1.260805 -0.538262 0.000000 11 6 0 -1.376871 0.842627 0.000000 12 1 0 -2.363816 1.293714 0.000000 13 1 0 -2.160264 -1.140931 0.000000 14 6 0 0.183919 -2.630913 0.000000 15 6 0 -1.043589 -3.521953 0.000000 16 1 0 -0.720532 -4.560703 0.000000 17 1 0 -1.662868 -3.334049 0.880921 18 1 0 -1.662868 -3.334049 -0.880921 19 8 0 1.297603 -3.120602 0.000000 20 1 0 2.105909 -0.797518 0.000000 21 1 0 1.907121 1.659285 0.000000 22 1 0 -1.043549 3.437901 -0.870974 23 1 0 -1.043549 3.437901 0.870974 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2252427 0.5541752 0.4770832 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.10918 -10.26174 -10.19706 -10.18922 -10.18596 Alpha occ. eigenvalues -- -10.18556 -10.18231 -10.18215 -10.18041 -10.17395 Alpha occ. eigenvalues -- -10.17058 -1.04342 -0.87555 -0.80714 -0.76351 Alpha occ. eigenvalues -- -0.75748 -0.72916 -0.66004 -0.61863 -0.60016 Alpha occ. eigenvalues -- -0.56078 -0.50705 -0.47806 -0.46520 -0.46276 Alpha occ. eigenvalues -- -0.45757 -0.44864 -0.43296 -0.42560 -0.41194 Alpha occ. eigenvalues -- -0.38865 -0.38685 -0.37975 -0.37056 -0.35465 Alpha occ. eigenvalues -- -0.35061 -0.34646 -0.26896 -0.25782 -0.25630 Alpha virt. eigenvalues -- -0.06444 -0.02383 -0.00352 0.00601 0.01559 Alpha virt. eigenvalues -- 0.01852 0.02837 0.03500 0.04184 0.04561 Alpha virt. eigenvalues -- 0.05244 0.05340 0.05907 0.07017 0.07295 Alpha virt. eigenvalues -- 0.08011 0.08128 0.08896 0.10199 0.10552 Alpha virt. eigenvalues -- 0.10796 0.10860 0.12236 0.12935 0.13130 Alpha virt. eigenvalues -- 0.14262 0.14483 0.14755 0.14785 0.15995 Alpha virt. eigenvalues -- 0.16148 0.17347 0.17805 0.18521 0.18826 Alpha virt. eigenvalues -- 0.19197 0.19331 0.19404 0.19933 0.20544 Alpha virt. eigenvalues -- 0.21047 0.21282 0.21397 0.21916 0.23268 Alpha virt. eigenvalues -- 0.23824 0.23932 0.24395 0.24536 0.25173 Alpha virt. eigenvalues -- 0.25763 0.26499 0.27825 0.28383 0.28759 Alpha virt. eigenvalues -- 0.29724 0.29911 0.30681 0.31422 0.32675 Alpha virt. eigenvalues -- 0.33305 0.34256 0.34589 0.37498 0.38139 Alpha virt. eigenvalues -- 0.38400 0.38906 0.41776 0.41850 0.44450 Alpha virt. eigenvalues -- 0.45160 0.45464 0.47879 0.48875 0.50268 Alpha virt. eigenvalues -- 0.51021 0.51151 0.52865 0.52969 0.52999 Alpha virt. eigenvalues -- 0.54109 0.54123 0.54437 0.55781 0.56715 Alpha virt. eigenvalues -- 0.57024 0.58410 0.59392 0.59926 0.60017 Alpha virt. eigenvalues -- 0.60698 0.61166 0.63489 0.63749 0.64044 Alpha virt. eigenvalues -- 0.64487 0.65375 0.65442 0.66876 0.68118 Alpha virt. eigenvalues -- 0.68948 0.69125 0.69961 0.70477 0.71619 Alpha virt. eigenvalues -- 0.72330 0.73119 0.73769 0.75414 0.76227 Alpha virt. eigenvalues -- 0.76796 0.78114 0.80078 0.81648 0.81750 Alpha virt. eigenvalues -- 0.82322 0.84127 0.84580 0.84715 0.84911 Alpha virt. eigenvalues -- 0.86396 0.87657 0.89808 0.92510 0.93506 Alpha virt. eigenvalues -- 0.94511 0.98471 0.98637 0.99655 1.01537 Alpha virt. eigenvalues -- 1.04204 1.05097 1.05145 1.06202 1.07524 Alpha virt. eigenvalues -- 1.10860 1.12028 1.12934 1.12967 1.15412 Alpha virt. eigenvalues -- 1.16892 1.17322 1.18481 1.19239 1.20209 Alpha virt. eigenvalues -- 1.22431 1.23245 1.24190 1.26225 1.26440 Alpha virt. eigenvalues -- 1.27377 1.30154 1.30962 1.32460 1.33124 Alpha virt. eigenvalues -- 1.33270 1.34351 1.37136 1.37316 1.38632 Alpha virt. eigenvalues -- 1.39432 1.44381 1.44708 1.45801 1.48045 Alpha virt. eigenvalues -- 1.51167 1.53804 1.56921 1.60243 1.64504 Alpha virt. eigenvalues -- 1.66059 1.67097 1.70394 1.71013 1.71719 Alpha virt. eigenvalues -- 1.73770 1.74220 1.74226 1.77201 1.77971 Alpha virt. eigenvalues -- 1.80094 1.82133 1.85877 1.86216 1.87527 Alpha virt. eigenvalues -- 1.92659 1.96834 1.97742 1.98158 2.01939 Alpha virt. eigenvalues -- 2.02936 2.06351 2.13440 2.15212 2.17246 Alpha virt. eigenvalues -- 2.20630 2.22741 2.23021 2.26019 2.29298 Alpha virt. eigenvalues -- 2.31279 2.32979 2.34537 2.36613 2.37916 Alpha virt. eigenvalues -- 2.38510 2.41268 2.44379 2.44596 2.49895 Alpha virt. eigenvalues -- 2.52200 2.55249 2.58328 2.61666 2.63082 Alpha virt. eigenvalues -- 2.63583 2.65277 2.66766 2.72106 2.74674 Alpha virt. eigenvalues -- 2.74812 2.75909 2.76712 2.78547 2.78960 Alpha virt. eigenvalues -- 2.80786 2.86845 2.87797 2.88431 2.89412 Alpha virt. eigenvalues -- 2.91523 2.91698 2.95711 3.01086 3.03661 Alpha virt. eigenvalues -- 3.05917 3.06523 3.10353 3.11197 3.11602 Alpha virt. eigenvalues -- 3.12546 3.16013 3.18546 3.20670 3.23714 Alpha virt. eigenvalues -- 3.24509 3.26038 3.28005 3.31013 3.31954 Alpha virt. eigenvalues -- 3.34000 3.35361 3.36415 3.37294 3.38377 Alpha virt. eigenvalues -- 3.40085 3.42463 3.43099 3.44684 3.46623 Alpha virt. eigenvalues -- 3.46834 3.48174 3.50051 3.51091 3.51700 Alpha virt. eigenvalues -- 3.51965 3.54983 3.56191 3.56880 3.60095 Alpha virt. eigenvalues -- 3.61963 3.62363 3.63711 3.63937 3.64695 Alpha virt. eigenvalues -- 3.65422 3.67756 3.68895 3.72185 3.73153 Alpha virt. eigenvalues -- 3.73633 3.78361 3.81733 3.82970 3.85064 Alpha virt. eigenvalues -- 3.88784 3.91458 3.94914 3.97960 4.02559 Alpha virt. eigenvalues -- 4.07461 4.10925 4.11655 4.13824 4.16805 Alpha virt. eigenvalues -- 4.19270 4.19615 4.20895 4.23282 4.27632 Alpha virt. eigenvalues -- 4.30443 4.39767 4.51301 4.55397 4.67175 Alpha virt. eigenvalues -- 4.70561 4.82747 4.96163 5.08504 5.30961 Alpha virt. eigenvalues -- 5.40974 6.05857 6.82160 6.88263 7.05796 Alpha virt. eigenvalues -- 7.25347 7.30285 23.67885 23.90317 23.94827 Alpha virt. eigenvalues -- 24.00812 24.03103 24.06521 24.13571 24.17764 Alpha virt. eigenvalues -- 24.19258 24.23946 50.05982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.127718 -0.072198 -0.004689 -0.061703 -0.061703 -0.530814 2 C -0.072198 5.374802 0.371002 0.436913 0.436913 0.112790 3 H -0.004689 0.371002 0.563782 -0.026338 -0.026338 0.011794 4 H -0.061703 0.436913 -0.026338 0.564327 -0.038826 -0.006871 5 H -0.061703 0.436913 -0.026338 -0.038826 0.564327 -0.006871 6 C -0.530814 0.112790 0.011794 -0.006871 -0.006871 6.425905 7 C 0.619427 0.018874 0.001424 -0.012332 -0.012332 0.165946 8 C -0.063051 0.070577 -0.002723 0.005687 0.005687 -0.252212 9 C -0.096031 -0.009286 -0.000387 0.001526 0.001526 -0.812405 10 C -0.069051 -0.011304 0.002063 -0.004625 -0.004625 0.655390 11 C -0.177571 -0.182818 -0.001681 0.015443 0.015443 -0.487870 12 H -0.001340 0.001060 -0.000043 0.000037 0.000037 -0.058100 13 H 0.003651 0.000086 0.000000 0.000000 0.000000 0.022770 14 C 0.036390 -0.006413 -0.000035 0.000445 0.000445 -0.047969 15 C 0.005401 0.000253 0.000001 -0.000009 -0.000009 0.023632 16 H -0.000016 -0.000002 0.000000 0.000000 0.000000 -0.000420 17 H 0.000135 0.000006 0.000000 0.000000 0.000000 -0.001573 18 H 0.000135 0.000006 0.000000 0.000000 0.000000 -0.001573 19 O 0.001519 0.000080 0.000000 0.000000 0.000000 0.013442 20 H -0.002130 0.001338 -0.000002 0.000022 0.000022 0.026071 21 H 0.008945 -0.013633 0.000146 -0.000678 -0.000678 -0.117914 22 H 0.416532 -0.027983 -0.005782 0.008433 -0.007699 -0.042440 23 H 0.416532 -0.027983 -0.005782 -0.007699 0.008433 -0.042440 7 8 9 10 11 12 1 C 0.619427 -0.063051 -0.096031 -0.069051 -0.177571 -0.001340 2 C 0.018874 0.070577 -0.009286 -0.011304 -0.182818 0.001060 3 H 0.001424 -0.002723 -0.000387 0.002063 -0.001681 -0.000043 4 H -0.012332 0.005687 0.001526 -0.004625 0.015443 0.000037 5 H -0.012332 0.005687 0.001526 -0.004625 0.015443 0.000037 6 C 0.165946 -0.252212 -0.812405 0.655390 -0.487870 -0.058100 7 C 6.398251 0.518390 -0.221761 0.153526 -1.212030 0.029618 8 C 0.518390 6.261360 0.235036 -1.604644 0.502376 -0.010262 9 C -0.221761 0.235036 6.740585 -0.430651 0.316825 0.018364 10 C 0.153526 -1.604644 -0.430651 9.347322 -1.605365 0.014482 11 C -1.212030 0.502376 0.316825 -1.605365 8.185580 0.340965 12 H 0.029618 -0.010262 0.018364 0.014482 0.340965 0.588625 13 H -0.005961 0.021279 -0.096021 0.362022 0.024255 -0.006743 14 C -0.131447 0.117715 -0.393259 0.226858 0.182539 -0.005703 15 C 0.039678 -0.236619 0.072191 0.138179 -0.037743 0.002052 16 H 0.000862 0.003327 0.002114 -0.011333 -0.003160 -0.000001 17 H -0.002404 0.015337 -0.007549 -0.030596 0.025023 -0.000005 18 H -0.002404 0.015337 -0.007549 -0.030596 0.025023 -0.000005 19 O 0.089876 0.097143 -0.075024 -0.170675 0.003419 0.000015 20 H -0.035582 0.383477 -0.038852 0.019563 -0.003365 0.000097 21 H 0.421375 -0.004879 0.028020 -0.008701 0.016380 -0.000445 22 H 0.005604 0.003961 0.002163 -0.016210 -0.023338 0.002335 23 H 0.005604 0.003961 0.002163 -0.016210 -0.023338 0.002335 13 14 15 16 17 18 1 C 0.003651 0.036390 0.005401 -0.000016 0.000135 0.000135 2 C 0.000086 -0.006413 0.000253 -0.000002 0.000006 0.000006 3 H 0.000000 -0.000035 0.000001 0.000000 0.000000 0.000000 4 H 0.000000 0.000445 -0.000009 0.000000 0.000000 0.000000 5 H 0.000000 0.000445 -0.000009 0.000000 0.000000 0.000000 6 C 0.022770 -0.047969 0.023632 -0.000420 -0.001573 -0.001573 7 C -0.005961 -0.131447 0.039678 0.000862 -0.002404 -0.002404 8 C 0.021279 0.117715 -0.236619 0.003327 0.015337 0.015337 9 C -0.096021 -0.393259 0.072191 0.002114 -0.007549 -0.007549 10 C 0.362022 0.226858 0.138179 -0.011333 -0.030596 -0.030596 11 C 0.024255 0.182539 -0.037743 -0.003160 0.025023 0.025023 12 H -0.006743 -0.005703 0.002052 -0.000001 -0.000005 -0.000005 13 H 0.588282 0.014854 -0.020332 0.000122 -0.000807 -0.000807 14 C 0.014854 5.613446 -0.217277 -0.056748 -0.020871 -0.020871 15 C -0.020332 -0.217277 5.547013 0.445392 0.388152 0.388152 16 H 0.000122 -0.056748 0.445392 0.509990 -0.021912 -0.021912 17 H -0.000807 -0.020871 0.388152 -0.021912 0.550806 -0.034863 18 H -0.000807 -0.020871 0.388152 -0.021912 -0.034863 0.550806 19 O 0.000292 0.224512 -0.020419 0.004122 0.002663 0.002663 20 H -0.000421 -0.015187 0.003892 -0.000023 0.000002 0.000002 21 H 0.000124 0.002410 -0.000084 0.000000 0.000000 0.000000 22 H -0.000020 0.000499 -0.000035 0.000000 0.000000 0.000000 23 H -0.000020 0.000499 -0.000035 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.001519 -0.002130 0.008945 0.416532 0.416532 2 C 0.000080 0.001338 -0.013633 -0.027983 -0.027983 3 H 0.000000 -0.000002 0.000146 -0.005782 -0.005782 4 H 0.000000 0.000022 -0.000678 0.008433 -0.007699 5 H 0.000000 0.000022 -0.000678 -0.007699 0.008433 6 C 0.013442 0.026071 -0.117914 -0.042440 -0.042440 7 C 0.089876 -0.035582 0.421375 0.005604 0.005604 8 C 0.097143 0.383477 -0.004879 0.003961 0.003961 9 C -0.075024 -0.038852 0.028020 0.002163 0.002163 10 C -0.170675 0.019563 -0.008701 -0.016210 -0.016210 11 C 0.003419 -0.003365 0.016380 -0.023338 -0.023338 12 H 0.000015 0.000097 -0.000445 0.002335 0.002335 13 H 0.000292 -0.000421 0.000124 -0.000020 -0.000020 14 C 0.224512 -0.015187 0.002410 0.000499 0.000499 15 C -0.020419 0.003892 -0.000084 -0.000035 -0.000035 16 H 0.004122 -0.000023 0.000000 0.000000 0.000000 17 H 0.002663 0.000002 0.000000 0.000000 0.000000 18 H 0.002663 0.000002 0.000000 0.000000 0.000000 19 O 8.283744 0.007798 0.000201 0.000000 0.000000 20 H 0.007798 0.534939 -0.005817 0.000021 0.000021 21 H 0.000201 -0.005817 0.581678 -0.000131 -0.000131 22 H 0.000000 0.000021 -0.000131 0.600217 -0.047383 23 H 0.000000 0.000021 -0.000131 -0.047383 0.600217 Mulliken charges: 1 1 C -0.496089 2 C -0.473082 3 H 0.123590 4 H 0.126250 5 H 0.126250 6 C 0.951734 7 C -0.832200 8 C -0.086261 9 C 0.768262 10 C -0.904819 11 C 0.105011 12 H 0.082627 13 H 0.093396 14 C 0.495169 15 C -0.521423 16 H 0.149598 17 H 0.138459 18 H 0.138459 19 O -0.465372 20 H 0.124113 21 H 0.093814 22 H 0.131257 23 H 0.131257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.233575 2 C -0.096993 6 C 0.951734 7 C -0.738387 8 C 0.037852 9 C 0.768262 10 C -0.811422 11 C 0.187639 14 C 0.495169 15 C -0.094907 19 O -0.465372 Electronic spatial extent (au): = 2340.6830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6453 Y= 2.7293 Z= 0.0000 Tot= 3.8008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3628 YY= -66.8764 ZZ= -68.4876 XY= 8.7577 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5461 YY= 0.0326 ZZ= -1.5787 XY= 8.7577 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1753 YYY= 25.1646 ZZZ= 0.0000 XYY= -31.2296 XXY= 7.4851 XXZ= 0.0000 XZZ= 1.1093 YZZ= -4.7791 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.2235 YYYY= -2591.9800 ZZZZ= -97.5180 XXXY= -45.6412 XXXZ= 0.0000 YYYX= 26.7808 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -548.9718 XXZZ= -104.3638 YYZZ= -443.6535 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -18.5600 N-N= 5.638480213233D+02 E-N=-2.205669919072D+03 KE= 4.616499482270D+02 Symmetry A' KE= 4.454843781234D+02 Symmetry A" KE= 1.616557010363D+01 B after Tr= 0.029439 0.000000 -0.026791 Rot= 0.999997 0.000000 -0.002331 0.000000 Ang= -0.27 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,6,B10,7,A9,8,D8,0 H,11,B11,6,A10,7,D9,0 H,10,B12,11,A11,6,D10,0 C,9,B13,8,A12,7,D11,0 C,14,B14,9,A13,8,D12,0 H,15,B15,14,A14,9,D13,0 H,15,B16,14,A15,9,D14,0 H,15,B17,14,A16,9,D15,0 O,14,B18,15,A17,16,D16,0 H,8,B19,7,A18,6,D17,0 H,7,B20,6,A19,11,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.52760667 B2=1.09169112 B3=1.09238479 B4=1.09238479 B5=1.51589881 B6=1.39706967 B7=1.38801191 B8=1.396209 B9=1.3999892 B10=1.39958492 B11=1.08514495 B12=1.08269895 B13=1.49544667 B14=1.51681556 B15=1.08782796 B16=1.09308539 B17=1.09308539 B18=1.21658831 B19=1.08264789 B20=1.08245524 B21=1.09573522 B22=1.09573522 A1=110.10145348 A2=111.74050066 A3=111.74050066 A4=116.64451164 A5=123.12568069 A6=121.04470231 A7=120.901749 A8=118.30617962 A9=117.84718234 A10=119.30225063 A11=119.0189149 A12=118.86397566 A13=118.91117297 A14=108.69964029 A15=110.94682017 A16=110.94682017 A17=120.28917314 A18=120.75365631 A19=120.05418648 A20=109.13106859 A21=109.13106859 D1=119.46129189 D2=-119.46129189 D3=180. D4=0. D5=180. D6=0. D7=0. D8=0. D9=180. D10=180. D11=180. D12=180. D13=180. D14=-59.6473686 D15=59.6473686 D16=0. D17=180. D18=180. D19=57.2821815 D20=-57.2821815 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C10H12O1\CESCHWARZ\27-A ug-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H12O\ \0,1\C,-0.0997875877,0.0000000019,0.0379069608\C,0.1019603672,-0.00000 00046,1.5521328067\H,1.1677231231,-0.0000000037,1.7886476117\H,-0.3392 882776,0.8834738095,2.0191212324\H,-0.3392882744,-0.8834738246,2.01912 12244\C,-1.5326201948,0.0000000015,-0.4570071041\C,-2.6362390138,-0.00 00000044,0.3996311959\C,-3.9308721054,-0.0000000045,-0.1008707836\C,-4 .1676885161,0.0000000013,-1.4768495471\C,-3.0655591648,0.0000000072,-2 .3401459387\C,-1.7749756028,0.0000000073,-1.8354489046\H,-0.9349348389 ,0.000000012,-2.5223776319\H,-3.2098838938,0.0000000118,-3.4131824693\ C,-5.5808211206,0.000000001,-1.9661520897\C,-5.839325359,0.0000000073, -3.4607774576\H,-6.91409367,0.0000000061,-3.6288332699\H,-5.3976162948 ,0.8809206488,-3.9337548247\H,-5.3976162916,-0.8809206284,-3.933754832 7\O,-6.5113917605,-0.0000000043,-1.1824905526\H,-4.7827294623,-0.00000 00091,0.56730996\H,-2.4899931493,-0.000000009,1.4721616155\H,0.4074229 355,-0.8709741686,-0.3919501615\H,0.4074229323,0.8709741781,-0.3919501 536\\Version=EM64L-G09RevD.01\State=1-A'\HF=-463.6645318\RMSD=3.802e-0 9\RMSF=5.213e-05\Dipole=1.4226466,0.,-0.4606531\Quadrupole=-4.9106179, -1.1736922,6.0843101,0.,3.5340669,0.\PG=CS [SG(C10H6O1),X(H6)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 54 minutes 46.2 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 15:02:34 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/402260/Gau-17361.chk" ------- C10H12O ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0952265191,0.000000002,0.0232886736 C,0,0.1065214358,-0.0000000045,1.5375145194 H,0,1.1722841917,-0.0000000036,1.7740293245 H,0,-0.334727209,0.8834738097,2.0045029452 H,0,-0.3347272058,-0.8834738245,2.0045029372 C,0,-1.5280591263,0.0000000016,-0.4716253913 C,0,-2.6316779453,-0.0000000043,0.3850129086 C,0,-3.9263110369,-0.0000000044,-0.1154890708 C,0,-4.1631274476,0.0000000014,-1.4914678343 C,0,-3.0609980962,0.0000000074,-2.3547642259 C,0,-1.7704145343,0.0000000074,-1.8500671918 H,0,-0.9303737704,0.0000000121,-2.5369959191 H,0,-3.2053228253,0.000000012,-3.4278007565 C,0,-5.576260052,0.0000000011,-1.980770377 C,0,-5.8347642905,0.0000000074,-3.4753957448 H,0,-6.9095326014,0.0000000062,-3.6434515571 H,0,-5.3930552262,0.8809206489,-3.948373112 H,0,-5.393055223,-0.8809206282,-3.9483731199 O,0,-6.506830692,-0.0000000042,-1.1971088398 H,0,-4.7781683937,-0.0000000089,0.5526916728 H,0,-2.4854320807,-0.0000000089,1.4575433283 H,0,0.411984004,-0.8709741685,-0.4065684487 H,0,0.4119840008,0.8709741783,-0.4065684408 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5159 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0957 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0924 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0924 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3971 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.3996 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.388 calculate D2E/DX2 analytically ! ! R11 R(7,21) 1.0825 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3962 calculate D2E/DX2 analytically ! ! R13 R(8,20) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.4954 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3858 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.5168 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.2166 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0878 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.0931 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.0931 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.6445 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 109.1311 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 109.1311 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 108.0261 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.0261 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 105.2872 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.1015 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.7405 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.7405 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.561 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.561 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.9493 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 123.1257 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 119.0271 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 117.8472 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 121.0447 calculate D2E/DX2 analytically ! ! A17 A(6,7,21) 120.0542 calculate D2E/DX2 analytically ! ! A18 A(8,7,21) 118.9011 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 120.9017 calculate D2E/DX2 analytically ! ! A20 A(7,8,20) 120.7537 calculate D2E/DX2 analytically ! ! A21 A(9,8,20) 118.3446 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 118.3062 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 118.864 calculate D2E/DX2 analytically ! ! A24 A(10,9,14) 122.8298 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.5699 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 120.4112 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 119.0189 calculate D2E/DX2 analytically ! ! A28 A(6,11,10) 121.3303 calculate D2E/DX2 analytically ! ! A29 A(6,11,12) 119.3023 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 119.3675 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 118.9112 calculate D2E/DX2 analytically ! ! A32 A(9,14,19) 120.7997 calculate D2E/DX2 analytically ! ! A33 A(15,14,19) 120.2892 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 108.6996 calculate D2E/DX2 analytically ! ! A35 A(14,15,17) 110.9468 calculate D2E/DX2 analytically ! ! A36 A(14,15,18) 110.9468 calculate D2E/DX2 analytically ! ! A37 A(16,15,17) 109.4143 calculate D2E/DX2 analytically ! ! A38 A(16,15,18) 109.4143 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 107.3951 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.5387 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.5387 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 57.2822 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,4) 176.7435 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,5) -62.1791 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -57.2822 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,4) 62.1791 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,5) -176.7435 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 180.0 calculate D2E/DX2 analytically ! ! D12 D(22,1,6,7) 123.2896 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,11) -56.7104 calculate D2E/DX2 analytically ! ! D14 D(23,1,6,7) -123.2896 calculate D2E/DX2 analytically ! ! D15 D(23,1,6,11) 56.7104 calculate D2E/DX2 analytically ! ! D16 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,6,7,21) 0.0 calculate D2E/DX2 analytically ! ! D18 D(11,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(11,6,7,21) 180.0 calculate D2E/DX2 analytically ! ! D20 D(1,6,11,10) 180.0 calculate D2E/DX2 analytically ! ! D21 D(1,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D22 D(7,6,11,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(7,6,11,12) 180.0 calculate D2E/DX2 analytically ! ! D24 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,20) 180.0 calculate D2E/DX2 analytically ! ! D26 D(21,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D27 D(21,7,8,20) 0.0 calculate D2E/DX2 analytically ! ! D28 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(7,8,9,14) 180.0 calculate D2E/DX2 analytically ! ! D30 D(20,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D31 D(20,8,9,14) 0.0 calculate D2E/DX2 analytically ! ! D32 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(8,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D34 D(14,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D35 D(14,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(8,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D37 D(8,9,14,19) 0.0 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,19) 180.0 calculate D2E/DX2 analytically ! ! D40 D(9,10,11,6) 0.0 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,6) 180.0 calculate D2E/DX2 analytically ! ! D43 D(13,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D44 D(9,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D45 D(9,14,15,17) -59.6474 calculate D2E/DX2 analytically ! ! D46 D(9,14,15,18) 59.6474 calculate D2E/DX2 analytically ! ! D47 D(19,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D48 D(19,14,15,17) 120.3526 calculate D2E/DX2 analytically ! ! D49 D(19,14,15,18) -120.3526 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095227 0.000000 0.023289 2 6 0 0.106521 0.000000 1.537515 3 1 0 1.172284 0.000000 1.774029 4 1 0 -0.334727 0.883474 2.004503 5 1 0 -0.334727 -0.883474 2.004503 6 6 0 -1.528059 0.000000 -0.471625 7 6 0 -2.631678 0.000000 0.385013 8 6 0 -3.926311 0.000000 -0.115489 9 6 0 -4.163127 0.000000 -1.491468 10 6 0 -3.060998 0.000000 -2.354764 11 6 0 -1.770415 0.000000 -1.850067 12 1 0 -0.930374 0.000000 -2.536996 13 1 0 -3.205323 0.000000 -3.427801 14 6 0 -5.576260 0.000000 -1.980770 15 6 0 -5.834764 0.000000 -3.475396 16 1 0 -6.909533 0.000000 -3.643452 17 1 0 -5.393055 0.880921 -3.948373 18 1 0 -5.393055 -0.880921 -3.948373 19 8 0 -6.506831 0.000000 -1.197109 20 1 0 -4.778168 0.000000 0.552692 21 1 0 -2.485432 0.000000 1.457543 22 1 0 0.411984 -0.870974 -0.406568 23 1 0 0.411984 0.870974 -0.406568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527607 0.000000 3 H 2.161406 1.091691 0.000000 4 H 2.182452 1.092385 1.762024 0.000000 5 H 2.182452 1.092385 1.762024 1.766948 0.000000 6 C 1.515899 2.590077 3.512096 2.887175 2.887175 7 C 2.562114 2.970858 4.049629 2.946058 2.946058 8 C 3.833597 4.358458 5.437458 4.263140 4.263140 9 C 4.340772 5.234944 6.255405 5.259181 5.259181 10 C 3.801439 5.018268 5.913342 5.216923 5.216923 11 C 2.513109 3.872802 4.668356 4.207070 4.207070 12 H 2.693052 4.204377 4.796468 4.664819 4.664819 13 H 4.645720 5.968473 6.798712 6.207316 6.207316 14 C 5.835922 6.683737 7.722783 6.643538 6.643538 15 C 6.721837 7.773554 8.755295 7.814104 7.814104 16 H 7.738201 8.721664 9.729587 8.712519 8.712519 17 H 6.679604 7.817693 8.753605 7.811749 8.008527 18 H 6.679604 7.817693 8.753605 8.008527 7.811749 19 O 6.526717 7.156437 8.233861 7.008973 7.008973 20 H 4.712771 4.982978 6.074500 4.757358 4.757358 21 H 2.787502 2.593187 3.671383 2.388561 2.388561 22 H 1.095735 2.152060 2.468129 3.073911 2.524084 23 H 1.095735 2.152060 2.468129 2.524084 3.073911 6 7 8 9 10 6 C 0.000000 7 C 1.397070 0.000000 8 C 2.424551 1.388012 0.000000 9 C 2.825538 2.422090 1.396209 0.000000 10 C 2.428191 2.773210 2.400650 1.399989 0.000000 11 C 1.399585 2.395278 2.767065 2.419436 1.385758 12 H 2.150112 3.381209 3.852186 3.397621 2.138403 13 H 3.398851 3.855725 3.389872 2.160272 1.082699 14 C 4.320353 3.777234 2.490302 1.495447 2.542914 15 C 5.250747 5.016225 3.864087 2.594290 2.991587 16 H 6.246658 5.876101 4.620187 3.489094 4.058563 17 H 5.272759 5.213392 4.197423 2.885330 2.958733 18 H 5.272759 5.213392 4.197423 2.885330 2.958733 19 O 5.031351 4.185680 2.798032 2.362116 3.635097 20 H 3.407702 2.153030 1.082648 2.134681 3.376681 21 H 2.153661 1.082455 2.133205 3.392835 3.855511 22 H 2.127580 3.263292 4.434425 4.781971 4.076232 23 H 2.127580 3.263292 4.434425 4.781971 4.076232 11 12 13 14 15 11 C 0.000000 12 H 1.085145 0.000000 13 H 2.132652 2.443139 0.000000 14 C 3.808089 4.679065 2.777632 0.000000 15 C 4.377286 4.993360 2.629872 1.516816 0.000000 16 H 5.443047 6.080673 3.710482 2.131226 1.087828 17 H 4.278134 4.762723 2.415200 2.163572 1.093085 18 H 4.278134 4.762723 2.415200 2.163572 1.093085 19 O 4.781212 5.735169 3.984462 1.216588 2.375345 20 H 3.849654 4.934743 4.279972 2.656197 4.164359 21 H 3.384012 4.286555 4.938100 4.623334 5.962543 22 H 2.757743 2.664440 4.792844 6.252661 7.014140 23 H 2.757743 2.664440 4.792844 6.252661 7.014140 16 17 18 19 20 16 H 0.000000 17 H 1.780085 0.000000 18 H 1.780085 1.761841 0.000000 19 O 2.479266 3.096122 3.096122 0.000000 20 H 4.706414 4.627493 4.627493 2.459690 0.000000 21 H 6.752245 6.201147 6.201147 4.818592 2.464832 22 H 8.052367 7.022250 6.800218 7.018087 5.349435 23 H 8.052367 6.800218 7.022250 7.018087 5.349435 21 22 23 21 H 0.000000 22 H 3.553664 0.000000 23 H 3.553664 1.741948 0.000000 Stoichiometry C10H12O Framework group CS[SG(C10H6O),X(H6)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434091 3.172194 0.000000 2 6 0 0.836035 4.020935 0.000000 3 1 0 0.578393 5.081789 0.000000 4 1 0 1.449736 3.830804 0.883474 5 1 0 1.449736 3.830804 -0.883474 6 6 0 -0.246522 1.667944 0.000000 7 6 0 1.008963 1.055115 0.000000 8 6 0 1.130581 -0.327559 0.000000 9 6 0 0.000000 -1.146819 0.000000 10 6 0 -1.260805 -0.538262 0.000000 11 6 0 -1.376871 0.842627 0.000000 12 1 0 -2.363816 1.293714 0.000000 13 1 0 -2.160264 -1.140931 0.000000 14 6 0 0.183919 -2.630913 0.000000 15 6 0 -1.043589 -3.521953 0.000000 16 1 0 -0.720532 -4.560703 0.000000 17 1 0 -1.662868 -3.334049 0.880921 18 1 0 -1.662868 -3.334049 -0.880921 19 8 0 1.297603 -3.120602 0.000000 20 1 0 2.105909 -0.797518 0.000000 21 1 0 1.907121 1.659285 0.000000 22 1 0 -1.043549 3.437901 -0.870974 23 1 0 -1.043549 3.437901 0.870974 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2252427 0.5541752 0.4770832 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 279 symmetry adapted cartesian basis functions of A' symmetry. There are 112 symmetry adapted cartesian basis functions of A" symmetry. There are 257 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 369 basis functions, 558 primitive gaussians, 391 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.8480213233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 20 SFac= 1.32D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 369 RedAO= T EigKep= 1.26D-06 NBF= 257 112 NBsUse= 368 1.00D-06 EigRej= 8.92D-07 NBFU= 256 112 Initial guess from the checkpoint file: "/scratch/webmo-13362/402260/Gau-17361.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -463.664531770 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 368 NBasis= 369 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 368 NOA= 40 NOB= 40 NVA= 328 NVB= 328 **** Warning!!: The largest alpha MO coefficient is 0.24400430D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 63. 63 vectors produced by pass 0 Test12= 2.08D-14 1.59D-09 XBig12= 1.86D+02 9.52D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.08D-14 1.59D-09 XBig12= 4.97D+01 1.57D+00. 63 vectors produced by pass 2 Test12= 2.08D-14 1.59D-09 XBig12= 5.63D-01 9.96D-02. 63 vectors produced by pass 3 Test12= 2.08D-14 1.59D-09 XBig12= 1.86D-03 4.32D-03. 63 vectors produced by pass 4 Test12= 2.08D-14 1.59D-09 XBig12= 4.97D-06 2.00D-04. 58 vectors produced by pass 5 Test12= 2.08D-14 1.59D-09 XBig12= 8.49D-09 8.91D-06. 21 vectors produced by pass 6 Test12= 2.08D-14 1.59D-09 XBig12= 1.55D-11 4.77D-07. 17 vectors produced by pass 7 Test12= 2.08D-14 1.59D-09 XBig12= 1.03D-12 1.22D-07. 11 vectors produced by pass 8 Test12= 2.08D-14 1.59D-09 XBig12= 6.66D-14 3.72D-08. 3 vectors produced by pass 9 Test12= 2.08D-14 1.59D-09 XBig12= 1.07D-15 5.24D-09. 3 vectors produced by pass 10 Test12= 2.08D-14 1.59D-09 XBig12= 2.42D-14 1.86D-08. 3 vectors produced by pass 11 Test12= 2.08D-14 1.59D-09 XBig12= 1.06D-14 1.39D-08. 3 vectors produced by pass 12 Test12= 2.08D-14 1.59D-09 XBig12= 9.98D-15 1.21D-08. 3 vectors produced by pass 13 Test12= 2.08D-14 1.59D-09 XBig12= 1.10D-14 1.83D-08. 3 vectors produced by pass 14 Test12= 2.08D-14 1.59D-09 XBig12= 5.82D-15 9.53D-09. 3 vectors produced by pass 15 Test12= 2.08D-14 1.59D-09 XBig12= 9.37D-15 1.59D-08. 3 vectors produced by pass 16 Test12= 2.08D-14 1.59D-09 XBig12= 1.15D-14 1.29D-08. 3 vectors produced by pass 17 Test12= 2.08D-14 1.59D-09 XBig12= 1.50D-14 1.15D-08. 3 vectors produced by pass 18 Test12= 2.08D-14 1.59D-09 XBig12= 8.25D-15 1.27D-08. 3 vectors produced by pass 19 Test12= 2.08D-14 1.59D-09 XBig12= 9.05D-15 1.06D-08. 3 vectors produced by pass 20 Test12= 2.08D-14 1.59D-09 XBig12= 4.79D-15 1.12D-08. 3 vectors produced by pass 21 Test12= 2.08D-14 1.59D-09 XBig12= 1.52D-15 5.04D-09. 3 vectors produced by pass 22 Test12= 2.08D-14 1.59D-09 XBig12= 1.62D-15 5.31D-09. 3 vectors produced by pass 23 Test12= 2.08D-14 1.59D-09 XBig12= 1.56D-14 1.51D-08. 2 vectors produced by pass 24 Test12= 2.08D-14 1.59D-09 XBig12= 4.83D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 469 with 63 vectors. Isotropic polarizability for W= 0.000000 123.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.10918 -10.26174 -10.19706 -10.18922 -10.18596 Alpha occ. eigenvalues -- -10.18556 -10.18231 -10.18215 -10.18041 -10.17395 Alpha occ. eigenvalues -- -10.17058 -1.04342 -0.87555 -0.80714 -0.76351 Alpha occ. eigenvalues -- -0.75748 -0.72916 -0.66004 -0.61863 -0.60016 Alpha occ. eigenvalues -- -0.56078 -0.50705 -0.47806 -0.46520 -0.46276 Alpha occ. eigenvalues -- -0.45757 -0.44864 -0.43296 -0.42560 -0.41194 Alpha occ. eigenvalues -- -0.38865 -0.38685 -0.37975 -0.37056 -0.35465 Alpha occ. eigenvalues -- -0.35061 -0.34646 -0.26896 -0.25782 -0.25630 Alpha virt. eigenvalues -- -0.06444 -0.02383 -0.00352 0.00601 0.01559 Alpha virt. eigenvalues -- 0.01852 0.02837 0.03500 0.04184 0.04561 Alpha virt. eigenvalues -- 0.05244 0.05340 0.05907 0.07017 0.07295 Alpha virt. eigenvalues -- 0.08011 0.08128 0.08896 0.10199 0.10552 Alpha virt. eigenvalues -- 0.10796 0.10860 0.12236 0.12935 0.13130 Alpha virt. eigenvalues -- 0.14262 0.14483 0.14756 0.14785 0.15995 Alpha virt. eigenvalues -- 0.16148 0.17347 0.17805 0.18521 0.18826 Alpha virt. eigenvalues -- 0.19197 0.19331 0.19404 0.19933 0.20544 Alpha virt. eigenvalues -- 0.21047 0.21282 0.21397 0.21916 0.23268 Alpha virt. eigenvalues -- 0.23824 0.23932 0.24395 0.24536 0.25173 Alpha virt. eigenvalues -- 0.25763 0.26499 0.27825 0.28383 0.28759 Alpha virt. eigenvalues -- 0.29724 0.29911 0.30681 0.31422 0.32675 Alpha virt. eigenvalues -- 0.33305 0.34256 0.34589 0.37498 0.38139 Alpha virt. eigenvalues -- 0.38400 0.38906 0.41776 0.41850 0.44450 Alpha virt. eigenvalues -- 0.45160 0.45464 0.47879 0.48875 0.50268 Alpha virt. eigenvalues -- 0.51021 0.51151 0.52865 0.52969 0.52999 Alpha virt. eigenvalues -- 0.54109 0.54123 0.54437 0.55781 0.56715 Alpha virt. eigenvalues -- 0.57024 0.58410 0.59392 0.59926 0.60017 Alpha virt. eigenvalues -- 0.60698 0.61166 0.63489 0.63749 0.64044 Alpha virt. eigenvalues -- 0.64487 0.65375 0.65442 0.66876 0.68118 Alpha virt. eigenvalues -- 0.68948 0.69125 0.69961 0.70477 0.71619 Alpha virt. eigenvalues -- 0.72330 0.73119 0.73769 0.75414 0.76227 Alpha virt. eigenvalues -- 0.76796 0.78114 0.80078 0.81648 0.81750 Alpha virt. eigenvalues -- 0.82322 0.84127 0.84580 0.84715 0.84911 Alpha virt. eigenvalues -- 0.86396 0.87657 0.89808 0.92510 0.93506 Alpha virt. eigenvalues -- 0.94511 0.98471 0.98637 0.99655 1.01537 Alpha virt. eigenvalues -- 1.04204 1.05097 1.05145 1.06202 1.07524 Alpha virt. eigenvalues -- 1.10860 1.12028 1.12934 1.12967 1.15412 Alpha virt. eigenvalues -- 1.16892 1.17322 1.18481 1.19239 1.20209 Alpha virt. eigenvalues -- 1.22431 1.23245 1.24190 1.26225 1.26440 Alpha virt. eigenvalues -- 1.27377 1.30154 1.30962 1.32460 1.33124 Alpha virt. eigenvalues -- 1.33270 1.34351 1.37136 1.37316 1.38632 Alpha virt. eigenvalues -- 1.39432 1.44381 1.44708 1.45801 1.48045 Alpha virt. eigenvalues -- 1.51167 1.53804 1.56921 1.60243 1.64504 Alpha virt. eigenvalues -- 1.66059 1.67097 1.70394 1.71013 1.71719 Alpha virt. eigenvalues -- 1.73770 1.74220 1.74226 1.77201 1.77971 Alpha virt. eigenvalues -- 1.80094 1.82133 1.85877 1.86216 1.87527 Alpha virt. eigenvalues -- 1.92659 1.96834 1.97742 1.98158 2.01939 Alpha virt. eigenvalues -- 2.02936 2.06351 2.13440 2.15212 2.17246 Alpha virt. eigenvalues -- 2.20630 2.22741 2.23021 2.26019 2.29298 Alpha virt. eigenvalues -- 2.31279 2.32979 2.34537 2.36613 2.37916 Alpha virt. eigenvalues -- 2.38510 2.41268 2.44379 2.44596 2.49895 Alpha virt. eigenvalues -- 2.52200 2.55249 2.58328 2.61666 2.63082 Alpha virt. eigenvalues -- 2.63583 2.65277 2.66766 2.72106 2.74674 Alpha virt. eigenvalues -- 2.74812 2.75909 2.76712 2.78547 2.78960 Alpha virt. eigenvalues -- 2.80786 2.86845 2.87797 2.88431 2.89412 Alpha virt. eigenvalues -- 2.91523 2.91698 2.95711 3.01086 3.03661 Alpha virt. eigenvalues -- 3.05917 3.06523 3.10353 3.11197 3.11602 Alpha virt. eigenvalues -- 3.12546 3.16013 3.18546 3.20670 3.23714 Alpha virt. eigenvalues -- 3.24509 3.26038 3.28005 3.31013 3.31954 Alpha virt. eigenvalues -- 3.34000 3.35361 3.36415 3.37294 3.38377 Alpha virt. eigenvalues -- 3.40085 3.42463 3.43099 3.44684 3.46623 Alpha virt. eigenvalues -- 3.46834 3.48174 3.50051 3.51091 3.51700 Alpha virt. eigenvalues -- 3.51965 3.54983 3.56191 3.56880 3.60095 Alpha virt. eigenvalues -- 3.61963 3.62363 3.63711 3.63937 3.64695 Alpha virt. eigenvalues -- 3.65422 3.67756 3.68895 3.72185 3.73153 Alpha virt. eigenvalues -- 3.73633 3.78361 3.81733 3.82970 3.85064 Alpha virt. eigenvalues -- 3.88784 3.91458 3.94914 3.97960 4.02559 Alpha virt. eigenvalues -- 4.07461 4.10925 4.11655 4.13824 4.16805 Alpha virt. eigenvalues -- 4.19270 4.19615 4.20895 4.23282 4.27632 Alpha virt. eigenvalues -- 4.30443 4.39767 4.51301 4.55397 4.67175 Alpha virt. eigenvalues -- 4.70561 4.82747 4.96163 5.08504 5.30961 Alpha virt. eigenvalues -- 5.40974 6.05857 6.82160 6.88263 7.05796 Alpha virt. eigenvalues -- 7.25347 7.30285 23.67885 23.90317 23.94827 Alpha virt. eigenvalues -- 24.00812 24.03103 24.06521 24.13571 24.17764 Alpha virt. eigenvalues -- 24.19258 24.23946 50.05982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.127718 -0.072198 -0.004690 -0.061703 -0.061703 -0.530813 2 C -0.072198 5.374802 0.371002 0.436913 0.436913 0.112790 3 H -0.004690 0.371002 0.563782 -0.026338 -0.026338 0.011794 4 H -0.061703 0.436913 -0.026338 0.564327 -0.038826 -0.006871 5 H -0.061703 0.436913 -0.026338 -0.038826 0.564327 -0.006871 6 C -0.530813 0.112790 0.011794 -0.006871 -0.006871 6.425905 7 C 0.619427 0.018874 0.001424 -0.012332 -0.012332 0.165946 8 C -0.063051 0.070577 -0.002723 0.005687 0.005687 -0.252212 9 C -0.096031 -0.009286 -0.000387 0.001526 0.001526 -0.812405 10 C -0.069051 -0.011304 0.002063 -0.004625 -0.004625 0.655390 11 C -0.177571 -0.182818 -0.001681 0.015443 0.015443 -0.487870 12 H -0.001340 0.001060 -0.000043 0.000037 0.000037 -0.058100 13 H 0.003651 0.000086 0.000000 0.000000 0.000000 0.022770 14 C 0.036390 -0.006413 -0.000035 0.000445 0.000445 -0.047969 15 C 0.005401 0.000253 0.000001 -0.000009 -0.000009 0.023632 16 H -0.000016 -0.000002 0.000000 0.000000 0.000000 -0.000420 17 H 0.000135 0.000006 0.000000 0.000000 0.000000 -0.001573 18 H 0.000135 0.000006 0.000000 0.000000 0.000000 -0.001573 19 O 0.001519 0.000080 0.000000 0.000000 0.000000 0.013442 20 H -0.002130 0.001338 -0.000002 0.000022 0.000022 0.026071 21 H 0.008945 -0.013633 0.000146 -0.000678 -0.000678 -0.117914 22 H 0.416532 -0.027983 -0.005782 0.008433 -0.007699 -0.042440 23 H 0.416532 -0.027983 -0.005782 -0.007699 0.008433 -0.042440 7 8 9 10 11 12 1 C 0.619427 -0.063051 -0.096031 -0.069051 -0.177571 -0.001340 2 C 0.018874 0.070577 -0.009286 -0.011304 -0.182818 0.001060 3 H 0.001424 -0.002723 -0.000387 0.002063 -0.001681 -0.000043 4 H -0.012332 0.005687 0.001526 -0.004625 0.015443 0.000037 5 H -0.012332 0.005687 0.001526 -0.004625 0.015443 0.000037 6 C 0.165946 -0.252212 -0.812405 0.655390 -0.487870 -0.058100 7 C 6.398251 0.518391 -0.221761 0.153526 -1.212030 0.029618 8 C 0.518391 6.261359 0.235036 -1.604644 0.502375 -0.010262 9 C -0.221761 0.235036 6.740585 -0.430651 0.316825 0.018364 10 C 0.153526 -1.604644 -0.430651 9.347320 -1.605364 0.014482 11 C -1.212030 0.502375 0.316825 -1.605364 8.185579 0.340965 12 H 0.029618 -0.010262 0.018364 0.014482 0.340965 0.588625 13 H -0.005961 0.021279 -0.096021 0.362022 0.024255 -0.006743 14 C -0.131447 0.117714 -0.393258 0.226858 0.182539 -0.005703 15 C 0.039677 -0.236619 0.072191 0.138179 -0.037743 0.002052 16 H 0.000862 0.003327 0.002114 -0.011333 -0.003160 -0.000001 17 H -0.002404 0.015337 -0.007549 -0.030596 0.025023 -0.000005 18 H -0.002404 0.015337 -0.007549 -0.030596 0.025023 -0.000005 19 O 0.089876 0.097143 -0.075024 -0.170675 0.003419 0.000015 20 H -0.035582 0.383477 -0.038852 0.019563 -0.003365 0.000097 21 H 0.421375 -0.004879 0.028020 -0.008701 0.016380 -0.000445 22 H 0.005604 0.003961 0.002163 -0.016210 -0.023338 0.002335 23 H 0.005604 0.003961 0.002163 -0.016210 -0.023338 0.002335 13 14 15 16 17 18 1 C 0.003651 0.036390 0.005401 -0.000016 0.000135 0.000135 2 C 0.000086 -0.006413 0.000253 -0.000002 0.000006 0.000006 3 H 0.000000 -0.000035 0.000001 0.000000 0.000000 0.000000 4 H 0.000000 0.000445 -0.000009 0.000000 0.000000 0.000000 5 H 0.000000 0.000445 -0.000009 0.000000 0.000000 0.000000 6 C 0.022770 -0.047969 0.023632 -0.000420 -0.001573 -0.001573 7 C -0.005961 -0.131447 0.039677 0.000862 -0.002404 -0.002404 8 C 0.021279 0.117714 -0.236619 0.003327 0.015337 0.015337 9 C -0.096021 -0.393258 0.072191 0.002114 -0.007549 -0.007549 10 C 0.362022 0.226858 0.138179 -0.011333 -0.030596 -0.030596 11 C 0.024255 0.182539 -0.037743 -0.003160 0.025023 0.025023 12 H -0.006743 -0.005703 0.002052 -0.000001 -0.000005 -0.000005 13 H 0.588282 0.014854 -0.020332 0.000122 -0.000807 -0.000807 14 C 0.014854 5.613445 -0.217277 -0.056748 -0.020871 -0.020871 15 C -0.020332 -0.217277 5.547013 0.445392 0.388152 0.388152 16 H 0.000122 -0.056748 0.445392 0.509990 -0.021912 -0.021912 17 H -0.000807 -0.020871 0.388152 -0.021912 0.550806 -0.034863 18 H -0.000807 -0.020871 0.388152 -0.021912 -0.034863 0.550806 19 O 0.000292 0.224512 -0.020419 0.004122 0.002663 0.002663 20 H -0.000421 -0.015187 0.003892 -0.000023 0.000002 0.000002 21 H 0.000124 0.002410 -0.000084 0.000000 0.000000 0.000000 22 H -0.000020 0.000499 -0.000035 0.000000 0.000000 0.000000 23 H -0.000020 0.000499 -0.000035 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.001519 -0.002130 0.008945 0.416532 0.416532 2 C 0.000080 0.001338 -0.013633 -0.027983 -0.027983 3 H 0.000000 -0.000002 0.000146 -0.005782 -0.005782 4 H 0.000000 0.000022 -0.000678 0.008433 -0.007699 5 H 0.000000 0.000022 -0.000678 -0.007699 0.008433 6 C 0.013442 0.026071 -0.117914 -0.042440 -0.042440 7 C 0.089876 -0.035582 0.421375 0.005604 0.005604 8 C 0.097143 0.383477 -0.004879 0.003961 0.003961 9 C -0.075024 -0.038852 0.028020 0.002163 0.002163 10 C -0.170675 0.019563 -0.008701 -0.016210 -0.016210 11 C 0.003419 -0.003365 0.016380 -0.023338 -0.023338 12 H 0.000015 0.000097 -0.000445 0.002335 0.002335 13 H 0.000292 -0.000421 0.000124 -0.000020 -0.000020 14 C 0.224512 -0.015187 0.002410 0.000499 0.000499 15 C -0.020419 0.003892 -0.000084 -0.000035 -0.000035 16 H 0.004122 -0.000023 0.000000 0.000000 0.000000 17 H 0.002663 0.000002 0.000000 0.000000 0.000000 18 H 0.002663 0.000002 0.000000 0.000000 0.000000 19 O 8.283745 0.007798 0.000201 0.000000 0.000000 20 H 0.007798 0.534939 -0.005817 0.000021 0.000021 21 H 0.000201 -0.005817 0.581678 -0.000131 -0.000131 22 H 0.000000 0.000021 -0.000131 0.600217 -0.047384 23 H 0.000000 0.000021 -0.000131 -0.047384 0.600217 Mulliken charges: 1 1 C -0.496089 2 C -0.473082 3 H 0.123590 4 H 0.126250 5 H 0.126250 6 C 0.951734 7 C -0.832201 8 C -0.086261 9 C 0.768262 10 C -0.904818 11 C 0.105012 12 H 0.082627 13 H 0.093396 14 C 0.495170 15 C -0.521423 16 H 0.149598 17 H 0.138459 18 H 0.138459 19 O -0.465372 20 H 0.124113 21 H 0.093814 22 H 0.131257 23 H 0.131257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.233575 2 C -0.096993 6 C 0.951734 7 C -0.738387 8 C 0.037852 9 C 0.768262 10 C -0.811422 11 C 0.187639 14 C 0.495170 15 C -0.094907 19 O -0.465372 APT charges: 1 1 C 0.108352 2 C 0.050639 3 H -0.021868 4 H -0.009999 5 H -0.009999 6 C 0.146891 7 C -0.141211 8 C 0.045933 9 C -0.360702 10 C 0.038196 11 C -0.138755 12 H 0.026072 13 H 0.040795 14 C 1.063707 15 C -0.120230 16 H 0.016427 17 H 0.014012 18 H 0.014012 19 O -0.784076 20 H 0.074282 21 H 0.040727 22 H -0.046603 23 H -0.046603 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015146 2 C 0.008774 6 C 0.146891 7 C -0.100484 8 C 0.120215 9 C -0.360702 10 C 0.078991 11 C -0.112683 14 C 1.063707 15 C -0.075779 19 O -0.784076 Electronic spatial extent (au): = 2340.6830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6453 Y= 2.7293 Z= 0.0000 Tot= 3.8009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3628 YY= -66.8764 ZZ= -68.4876 XY= 8.7577 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5461 YY= 0.0326 ZZ= -1.5787 XY= 8.7577 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1753 YYY= 25.1645 ZZZ= 0.0000 XYY= -31.2296 XXY= 7.4851 XXZ= 0.0000 XZZ= 1.1093 YZZ= -4.7791 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.2235 YYYY= -2591.9803 ZZZZ= -97.5180 XXXY= -45.6412 XXXZ= 0.0000 YYYX= 26.7808 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -548.9719 XXZZ= -104.3638 YYZZ= -443.6536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -18.5600 N-N= 5.638480213233D+02 E-N=-2.205669917377D+03 KE= 4.616499480770D+02 Symmetry A' KE= 4.454843779064D+02 Symmetry A" KE= 1.616557017055D+01 Exact polarizability: 122.151 -0.455 173.681 0.000 0.000 75.741 Approx polarizability: 208.155 -13.890 233.264 0.000 0.000 120.975 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 --- -4.2673 -0.0009 -0.0004 -0.0002 4.1635 20.1740 Low frequencies --- 39.6803 60.4932 90.8626 Diagonal vibrational polarizability: 2.5262606 14.6951574 33.4583220 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 38.4556 60.4854 90.8502 Red. masses -- 2.2356 3.9832 3.3371 Frc consts -- 0.0019 0.0086 0.0162 IR Inten -- 0.0422 3.8298 0.0049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 0.22 2 6 0.00 0.00 0.24 0.00 0.00 -0.01 0.00 0.00 0.08 3 1 0.00 0.00 0.23 0.00 0.00 -0.03 0.00 0.00 0.28 4 1 -0.23 -0.05 0.38 0.01 0.02 -0.02 0.18 -0.12 -0.07 5 1 0.23 0.05 0.38 -0.01 -0.02 -0.02 -0.18 0.12 -0.07 6 6 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.04 7 6 0.00 0.00 -0.11 0.00 0.00 0.16 0.00 0.00 -0.13 8 6 0.00 0.00 -0.08 0.00 0.00 0.14 0.00 0.00 -0.17 9 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.14 10 6 0.00 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 -0.16 11 6 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 -0.11 12 1 0.00 0.00 0.03 0.00 0.00 -0.30 0.00 0.00 -0.09 13 1 0.00 0.00 0.08 0.00 0.00 -0.28 0.00 0.00 -0.17 14 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.04 15 6 0.00 0.00 0.11 0.00 0.00 0.28 0.00 0.00 0.12 16 1 0.00 0.00 0.13 0.00 0.00 0.36 0.00 0.00 0.23 17 1 0.05 0.03 0.14 0.13 0.12 0.35 0.00 0.09 0.11 18 1 -0.05 -0.03 0.14 -0.13 -0.12 0.35 0.00 -0.09 0.11 19 8 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 0.16 20 1 0.00 0.00 -0.11 0.00 0.00 0.24 0.00 0.00 -0.18 21 1 0.00 0.00 -0.15 0.00 0.00 0.30 0.00 0.00 -0.12 22 1 0.26 0.00 -0.32 -0.03 0.01 0.06 -0.20 0.14 0.40 23 1 -0.26 0.00 -0.32 0.03 -0.01 0.06 0.20 -0.14 0.40 4 5 6 A' A" A" Frequencies -- 158.2243 159.4773 234.0138 Red. masses -- 3.9671 1.0290 2.0565 Frc consts -- 0.0585 0.0154 0.0664 IR Inten -- 2.3622 0.0260 0.7942 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.22 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.04 3 1 0.41 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.54 4 1 0.19 -0.29 0.00 0.00 0.00 0.00 0.22 -0.36 -0.19 5 1 0.19 -0.29 0.00 0.00 0.00 0.00 -0.22 0.36 -0.19 6 6 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 7 6 -0.11 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 8 6 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.09 9 6 -0.12 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.17 10 6 -0.12 0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.08 11 6 -0.11 0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 12 1 -0.11 0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.16 13 1 -0.13 0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.13 14 6 0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.06 15 6 0.15 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 16 1 0.29 -0.09 0.00 0.00 0.00 0.53 0.00 0.00 -0.13 17 1 0.13 -0.21 0.00 -0.34 0.36 -0.32 -0.04 -0.08 -0.05 18 1 0.13 -0.21 0.00 0.34 -0.36 -0.32 0.04 0.08 -0.05 19 8 0.09 0.19 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 20 1 -0.13 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 21 1 -0.10 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 -0.15 22 1 0.11 0.12 0.00 0.00 0.00 0.00 -0.09 0.12 0.11 23 1 0.11 0.12 0.00 0.00 0.00 0.00 0.09 -0.12 0.11 7 8 9 A' A" A' Frequencies -- 245.7991 297.8224 333.1189 Red. masses -- 3.2090 1.4298 5.4803 Frc consts -- 0.1142 0.0747 0.3583 IR Inten -- 2.4526 0.4098 1.3369 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.00 0.00 -0.08 -0.01 -0.24 0.00 2 6 -0.06 0.24 0.00 0.00 0.00 -0.01 -0.13 -0.12 0.00 3 1 -0.27 0.19 0.00 0.00 0.00 0.54 -0.23 -0.15 0.00 4 1 -0.03 0.36 0.00 0.22 -0.39 -0.25 -0.11 -0.06 0.00 5 1 -0.03 0.36 0.00 -0.22 0.39 -0.25 -0.11 -0.06 0.00 6 6 0.11 0.02 0.00 0.00 0.00 0.06 0.14 -0.16 0.00 7 6 0.06 -0.08 0.00 0.00 0.00 0.08 0.15 -0.13 0.00 8 6 -0.07 -0.10 0.00 0.00 0.00 -0.01 0.02 -0.12 0.00 9 6 -0.11 -0.04 0.00 0.00 0.00 -0.10 -0.08 0.05 0.00 10 6 -0.07 0.06 0.00 0.00 0.00 -0.03 -0.08 0.01 0.00 11 6 0.06 0.07 0.00 0.00 0.00 0.08 0.06 -0.01 0.00 12 1 0.10 0.15 0.00 0.00 0.00 0.13 0.13 0.14 0.00 13 1 -0.12 0.13 0.00 0.00 0.00 -0.06 -0.09 0.03 0.00 14 6 -0.06 -0.05 0.00 0.00 0.00 -0.05 -0.04 0.16 0.00 15 6 0.07 -0.23 0.00 0.00 0.00 0.02 -0.03 0.19 0.00 16 1 0.23 -0.18 0.00 0.00 0.00 0.07 -0.09 0.17 0.00 17 1 0.04 -0.32 0.00 0.03 0.05 0.03 -0.02 0.23 0.00 18 1 0.04 -0.32 0.00 -0.03 -0.05 0.03 -0.02 0.23 0.00 19 8 -0.01 0.06 0.00 0.00 0.00 0.03 0.03 0.32 0.00 20 1 -0.10 -0.17 0.00 0.00 0.00 0.00 -0.07 -0.28 0.00 21 1 0.12 -0.15 0.00 0.00 0.00 0.10 0.16 -0.15 0.00 22 1 0.04 -0.03 0.00 0.11 -0.08 -0.18 -0.04 -0.32 0.00 23 1 0.04 -0.03 0.00 -0.11 0.08 -0.18 -0.04 -0.32 0.00 10 11 12 A' A" A" Frequencies -- 411.9686 415.8446 474.0034 Red. masses -- 3.2981 2.8713 2.7154 Frc consts -- 0.3298 0.2925 0.3595 IR Inten -- 0.9382 0.0319 6.9041 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.08 0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 3 1 -0.14 0.13 0.00 0.00 0.00 0.04 0.00 0.00 0.03 4 1 0.12 0.32 0.00 0.02 -0.02 -0.02 0.06 -0.03 -0.06 5 1 0.12 0.32 0.00 -0.02 0.02 -0.02 -0.06 0.03 -0.06 6 6 -0.06 -0.05 0.00 0.00 0.00 0.02 0.00 0.00 0.25 7 6 -0.10 -0.09 0.00 0.00 0.00 0.21 0.00 0.00 -0.05 8 6 -0.09 -0.08 0.00 0.00 0.00 -0.22 0.00 0.00 -0.11 9 6 -0.05 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 0.17 10 6 -0.08 -0.09 0.00 0.00 0.00 0.19 0.00 0.00 -0.13 11 6 -0.09 -0.07 0.00 0.00 0.00 -0.20 0.00 0.00 -0.03 12 1 -0.10 -0.09 0.00 0.00 0.00 -0.43 0.00 0.00 -0.29 13 1 -0.09 -0.07 0.00 0.00 0.00 0.45 0.00 0.00 -0.43 14 6 0.11 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 0.16 15 6 0.00 0.19 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 1 -0.33 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 -0.17 17 1 0.05 0.39 -0.01 -0.01 -0.02 -0.01 -0.14 -0.15 -0.07 18 1 0.05 0.39 0.01 0.01 0.02 -0.01 0.14 0.15 -0.07 19 8 0.13 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 20 1 -0.09 -0.07 0.00 0.00 0.00 -0.49 0.00 0.00 -0.36 21 1 -0.10 -0.09 0.00 0.00 0.00 0.44 0.00 0.00 -0.31 22 1 0.13 0.05 0.01 0.02 -0.03 -0.03 0.17 -0.20 -0.18 23 1 0.13 0.05 -0.01 -0.02 0.03 -0.03 -0.17 0.20 -0.18 13 14 15 A' A' A" Frequencies -- 494.7808 570.6577 602.4310 Red. masses -- 3.6598 4.4627 2.3164 Frc consts -- 0.5279 0.8563 0.4953 IR Inten -- 0.6948 21.7642 13.3354 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 0.00 0.12 -0.19 0.00 0.00 0.00 -0.02 2 6 0.08 0.11 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 3 1 -0.18 0.05 0.00 -0.31 -0.09 0.00 0.00 0.00 0.01 4 1 0.12 0.28 0.01 0.04 0.17 0.01 -0.02 -0.01 0.01 5 1 0.12 0.28 -0.01 0.04 0.17 -0.01 0.02 0.01 0.01 6 6 -0.10 -0.10 0.00 0.00 -0.10 0.00 0.00 0.00 -0.10 7 6 -0.05 0.01 0.00 0.02 0.04 0.00 0.00 0.00 0.06 8 6 0.14 0.05 0.00 0.00 0.07 0.00 0.00 0.00 -0.05 9 6 0.12 0.04 0.00 -0.04 0.15 0.00 0.00 0.00 -0.13 10 6 0.09 -0.13 0.00 -0.14 0.08 0.00 0.00 0.00 -0.06 11 6 -0.10 -0.15 0.00 -0.13 0.07 0.00 0.00 0.00 0.07 12 1 -0.14 -0.25 0.00 -0.07 0.20 0.00 0.00 0.00 0.35 13 1 0.21 -0.30 0.00 -0.09 0.02 0.00 0.00 0.00 0.14 14 6 -0.12 0.11 0.00 0.04 0.13 0.00 0.00 0.00 0.26 15 6 -0.06 -0.07 0.00 0.23 0.08 0.00 0.00 0.00 0.03 16 1 0.22 0.02 0.00 0.51 0.18 0.00 0.00 0.00 -0.29 17 1 -0.10 -0.25 0.01 0.18 -0.08 0.01 -0.35 -0.32 -0.16 18 1 -0.10 -0.25 -0.01 0.18 -0.08 -0.01 0.35 0.32 -0.16 19 8 -0.12 0.15 0.00 -0.11 -0.24 0.00 0.00 0.00 -0.08 20 1 0.17 0.12 0.00 -0.04 -0.02 0.00 0.00 0.00 0.16 21 1 -0.16 0.17 0.00 -0.04 0.13 0.00 0.00 0.00 0.33 22 1 0.14 0.00 0.01 0.11 -0.19 0.01 -0.06 0.07 0.05 23 1 0.14 0.00 -0.01 0.11 -0.19 -0.01 0.06 -0.07 0.05 16 17 18 A' A' A" Frequencies -- 652.1558 669.3075 718.5625 Red. masses -- 7.0370 3.5382 1.9617 Frc consts -- 1.7634 0.9339 0.5968 IR Inten -- 1.5504 5.6010 2.5483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.12 0.20 0.00 0.00 0.00 0.09 2 6 0.05 0.02 0.00 0.02 0.05 0.00 0.00 0.00 0.01 3 1 0.07 0.03 0.00 0.35 0.13 0.00 0.00 0.00 -0.11 4 1 0.05 0.01 0.00 -0.03 -0.15 -0.01 0.22 0.11 -0.12 5 1 0.05 0.01 0.00 -0.03 -0.15 0.01 -0.22 -0.11 -0.12 6 6 0.12 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.11 7 6 0.19 0.28 0.00 -0.01 -0.15 0.00 0.00 0.00 -0.12 8 6 -0.24 0.25 0.00 0.01 -0.16 0.00 0.00 0.00 0.08 9 6 -0.12 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.15 10 6 -0.20 -0.32 0.00 0.02 -0.08 0.00 0.00 0.00 0.08 11 6 0.23 -0.28 0.00 0.05 -0.08 0.00 0.00 0.00 -0.12 12 1 0.29 -0.17 0.00 0.02 -0.15 0.00 0.00 0.00 -0.05 13 1 -0.27 -0.21 0.00 0.03 -0.09 0.00 0.00 0.00 0.40 14 6 -0.01 0.04 0.00 -0.06 0.15 0.00 0.00 0.00 0.03 15 6 0.00 0.02 0.00 0.19 0.14 0.00 0.00 0.00 0.01 16 1 0.08 0.04 0.00 0.50 0.24 0.00 0.00 0.00 -0.05 17 1 -0.01 -0.04 0.00 0.15 -0.03 0.01 -0.07 -0.06 -0.03 18 1 -0.01 -0.04 0.00 0.15 -0.03 -0.01 0.07 0.06 -0.03 19 8 -0.04 -0.02 0.00 -0.14 -0.03 0.00 0.00 0.00 -0.01 20 1 -0.30 0.12 0.00 -0.02 -0.22 0.00 0.00 0.00 0.42 21 1 0.27 0.16 0.00 0.06 -0.24 0.00 0.00 0.00 -0.02 22 1 0.01 0.01 0.00 -0.11 0.18 -0.01 0.35 -0.16 -0.21 23 1 0.01 0.01 0.00 -0.11 0.18 0.01 -0.35 0.16 -0.21 19 20 21 A" A' A" Frequencies -- 783.1005 803.1938 845.7278 Red. masses -- 1.5535 4.8197 1.3317 Frc consts -- 0.5613 1.8320 0.5612 IR Inten -- 1.8719 0.7812 18.3591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.12 0.14 0.00 0.00 0.00 -0.03 2 6 0.00 0.00 0.03 0.04 0.08 0.00 0.00 0.00 -0.02 3 1 0.00 0.00 -0.15 0.41 0.17 0.00 0.00 0.00 0.08 4 1 0.29 0.17 -0.14 0.00 -0.14 -0.01 -0.15 -0.09 0.07 5 1 -0.29 -0.17 -0.14 0.00 -0.14 0.01 0.15 0.09 0.07 6 6 0.00 0.00 -0.11 0.01 -0.12 0.00 0.00 0.00 0.08 7 6 0.00 0.00 0.03 0.25 0.01 0.00 0.00 0.00 0.01 8 6 0.00 0.00 -0.07 0.25 -0.04 0.00 0.00 0.00 0.02 9 6 0.00 0.00 0.13 -0.01 0.14 0.00 0.00 0.00 0.04 10 6 0.00 0.00 -0.08 -0.25 -0.06 0.00 0.00 0.00 -0.10 11 6 0.00 0.00 0.01 -0.23 -0.01 0.00 0.00 0.00 -0.10 12 1 0.00 0.00 0.43 -0.14 0.20 0.00 0.00 0.00 0.62 13 1 0.00 0.00 0.06 -0.12 -0.25 0.00 0.00 0.00 0.64 14 6 0.00 0.00 -0.02 0.06 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.02 -0.09 -0.07 0.00 0.00 0.00 -0.01 16 1 0.00 0.00 0.06 -0.20 -0.11 0.00 0.00 0.00 0.04 17 1 0.09 0.07 0.03 -0.08 -0.03 0.00 0.05 0.04 0.02 18 1 -0.09 -0.07 0.03 -0.08 -0.03 0.00 -0.05 -0.04 0.02 19 8 0.00 0.00 0.01 0.07 -0.04 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.04 0.13 -0.31 0.00 0.00 0.00 -0.10 21 1 0.00 0.00 0.34 0.16 0.16 0.00 0.00 0.00 -0.15 22 1 0.36 0.01 -0.17 -0.10 0.12 -0.01 -0.14 -0.07 0.05 23 1 -0.36 -0.01 -0.17 -0.10 0.12 0.01 0.14 0.07 0.05 22 23 24 A" A' A" Frequencies -- 866.1676 958.2655 972.9505 Red. masses -- 1.3214 2.2011 1.3424 Frc consts -- 0.5841 1.1909 0.7487 IR Inten -- 23.6184 44.0492 0.0205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 -0.10 -0.04 -0.02 0.00 0.00 0.00 0.03 4 1 0.15 0.09 -0.06 0.01 0.03 0.00 -0.04 -0.03 0.02 5 1 -0.15 -0.09 -0.06 0.01 0.03 0.00 0.04 0.03 0.02 6 6 0.00 0.00 -0.06 -0.02 -0.01 0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.11 0.06 0.07 0.00 0.00 0.00 -0.01 8 6 0.00 0.00 0.09 0.06 0.01 0.00 0.00 0.00 0.02 9 6 0.00 0.00 -0.06 -0.02 -0.05 0.00 0.00 0.00 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.12 11 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.12 12 1 0.00 0.00 0.03 -0.05 -0.02 0.00 0.00 0.00 0.66 13 1 0.00 0.00 0.04 -0.02 0.03 0.00 0.00 0.00 -0.69 14 6 0.00 0.00 0.01 -0.13 -0.14 0.00 0.00 0.00 -0.02 15 6 0.00 0.00 0.02 0.19 -0.03 0.00 0.00 0.00 0.02 16 1 0.00 0.00 -0.04 -0.42 -0.21 0.00 0.00 0.00 -0.06 17 1 -0.07 -0.05 -0.02 0.27 0.49 -0.05 -0.07 -0.05 -0.02 18 1 0.07 0.05 -0.02 0.27 0.49 0.05 0.07 0.05 -0.02 19 8 0.00 0.00 0.00 -0.10 0.06 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.55 0.07 0.03 0.00 0.00 0.00 -0.13 21 1 0.00 0.00 -0.71 0.01 0.15 0.00 0.00 0.00 0.08 22 1 0.12 0.09 -0.04 0.01 0.03 0.00 -0.01 -0.05 0.00 23 1 -0.12 -0.09 -0.04 0.01 0.03 0.00 0.01 0.05 0.00 25 26 27 A' A" A' Frequencies -- 990.4282 999.6706 1036.4557 Red. masses -- 1.9819 1.3571 2.8668 Frc consts -- 1.1454 0.7990 1.8145 IR Inten -- 2.3283 0.4688 6.3793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.12 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 2 6 0.11 0.16 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 3 1 0.61 0.28 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 4 1 0.08 -0.15 -0.04 0.03 0.01 -0.01 -0.03 -0.03 0.00 5 1 0.08 -0.15 0.04 -0.03 -0.01 -0.01 -0.03 -0.03 0.00 6 6 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.03 0.00 0.00 0.00 0.00 0.11 0.20 0.05 0.00 8 6 -0.07 0.04 0.00 0.00 0.00 -0.13 -0.19 0.01 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 10 6 0.06 0.06 0.00 0.00 0.00 0.03 0.19 0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.21 0.02 0.00 12 1 0.02 0.02 0.00 0.00 0.00 0.12 -0.35 -0.28 0.00 13 1 0.05 0.07 0.00 0.00 0.00 -0.11 0.38 -0.24 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 15 6 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.03 0.00 16 1 -0.03 -0.02 0.00 0.00 0.00 0.06 0.11 0.07 0.00 17 1 0.01 0.03 -0.01 0.09 0.06 0.03 -0.01 -0.06 0.01 18 1 0.01 0.03 0.01 -0.09 -0.06 0.03 -0.01 -0.06 -0.01 19 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 20 1 -0.04 0.09 0.00 0.00 0.00 0.74 -0.34 -0.29 0.00 21 1 -0.05 0.02 0.00 0.00 0.00 -0.59 0.39 -0.21 0.00 22 1 -0.22 -0.37 0.00 0.00 0.04 0.00 0.03 0.05 0.00 23 1 -0.22 -0.37 0.00 0.00 -0.04 0.00 0.03 0.05 0.00 28 29 30 A" A' A' Frequencies -- 1048.6557 1071.1018 1092.1760 Red. masses -- 1.8922 2.0293 2.5169 Frc consts -- 1.2260 1.3717 1.7689 IR Inten -- 0.7391 1.1068 2.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.21 0.04 0.00 0.02 0.03 0.00 2 6 0.00 0.00 0.00 -0.17 0.05 0.00 -0.03 -0.01 0.00 3 1 0.00 0.00 0.00 0.44 0.19 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 0.00 -0.24 -0.44 -0.06 -0.03 -0.03 0.00 5 1 0.00 0.00 0.00 -0.24 -0.44 0.06 -0.03 -0.03 0.00 6 6 0.00 0.00 0.00 0.06 0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.01 -0.05 -0.01 0.00 -0.06 -0.08 0.00 8 6 0.00 0.00 0.04 0.00 0.03 0.00 -0.07 0.01 0.00 9 6 0.00 0.00 -0.08 0.03 -0.02 0.00 -0.01 0.24 0.00 10 6 0.00 0.00 0.03 -0.03 -0.05 0.00 0.06 0.02 0.00 11 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.07 -0.07 0.00 12 1 0.00 0.00 0.02 -0.02 0.07 0.00 0.02 -0.20 0.00 13 1 0.00 0.00 -0.13 0.03 -0.15 0.00 0.21 -0.18 0.00 14 6 0.00 0.00 0.21 -0.01 -0.01 0.00 0.07 0.13 0.00 15 6 0.00 0.00 -0.16 0.01 0.00 0.00 0.02 -0.15 0.00 16 1 0.00 0.00 0.33 -0.02 -0.01 0.00 -0.57 -0.33 0.00 17 1 0.50 0.31 0.15 0.02 0.03 0.00 0.02 0.24 -0.08 18 1 -0.50 -0.31 0.15 0.02 0.03 0.00 0.02 0.24 0.08 19 8 0.00 0.00 -0.04 -0.01 0.01 0.00 -0.02 -0.04 0.00 20 1 0.00 0.00 -0.22 0.10 0.24 0.00 -0.22 -0.30 0.00 21 1 0.00 0.00 0.08 -0.02 -0.06 0.00 0.00 -0.17 0.00 22 1 0.00 0.01 0.00 0.12 -0.15 0.01 0.04 0.06 0.00 23 1 0.00 -0.01 0.00 0.12 -0.15 -0.01 0.04 0.06 0.00 31 32 33 A" A' A' Frequencies -- 1108.3971 1147.5453 1204.0342 Red. masses -- 1.5789 1.3594 1.6308 Frc consts -- 1.1428 1.0547 1.3930 IR Inten -- 0.1196 3.0037 46.4296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.05 0.00 0.00 0.00 -0.06 0.00 2 6 0.00 0.00 -0.11 0.04 -0.02 0.00 0.03 0.00 0.00 3 1 0.00 0.00 0.23 -0.12 -0.05 0.00 -0.04 -0.02 0.00 4 1 -0.37 -0.19 0.12 0.05 0.10 0.01 0.03 0.01 0.00 5 1 0.37 0.19 0.12 0.05 0.10 -0.01 0.03 0.01 0.00 6 6 0.00 0.00 -0.11 0.03 0.00 0.00 0.02 0.19 0.00 7 6 0.00 0.00 0.03 0.00 -0.08 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 -0.04 0.07 0.00 0.05 -0.03 0.00 9 6 0.00 0.00 0.00 0.03 0.00 0.00 0.02 -0.02 0.00 10 6 0.00 0.00 0.00 -0.02 -0.07 0.00 -0.07 0.00 0.00 11 6 0.00 0.00 0.03 -0.04 0.07 0.00 -0.05 -0.03 0.00 12 1 0.00 0.00 -0.08 0.12 0.42 0.00 -0.30 -0.57 0.00 13 1 0.00 0.00 -0.02 0.19 -0.38 0.00 -0.21 0.20 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.07 0.00 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.03 0.00 16 1 0.00 0.00 0.00 -0.08 -0.04 0.00 -0.11 -0.07 0.00 17 1 0.01 0.00 0.00 0.01 0.04 -0.01 -0.02 0.03 -0.03 18 1 -0.01 0.00 0.00 0.01 0.04 0.01 -0.02 0.03 0.03 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 20 1 0.00 0.00 -0.01 0.16 0.50 0.00 0.16 0.19 0.00 21 1 0.00 0.00 -0.12 0.24 -0.44 0.00 0.29 -0.39 0.00 22 1 0.17 -0.46 -0.11 -0.04 0.02 -0.01 -0.10 -0.23 0.02 23 1 -0.17 0.46 -0.11 -0.04 0.02 0.01 -0.10 -0.23 -0.02 34 35 36 A' A' A" Frequencies -- 1214.5670 1278.3520 1303.0676 Red. masses -- 1.6697 3.3298 1.1462 Frc consts -- 1.4513 3.2060 1.1467 IR Inten -- 2.4712 190.3288 0.0200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.04 2 6 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.09 3 1 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.15 4 1 0.03 0.02 0.00 0.00 -0.03 -0.01 -0.24 -0.08 0.06 5 1 0.03 0.02 0.00 0.00 -0.03 0.01 0.24 0.08 0.06 6 6 0.02 0.17 0.00 -0.03 0.05 0.00 0.00 0.00 0.04 7 6 -0.05 0.07 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 8 6 0.02 -0.08 0.00 0.05 0.07 0.00 0.00 0.00 0.00 9 6 0.03 0.01 0.00 -0.09 0.26 0.00 0.00 0.00 0.00 10 6 -0.02 -0.09 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 11 6 -0.01 0.06 0.00 0.07 -0.04 0.00 0.00 0.00 -0.01 12 1 0.08 0.27 0.00 -0.09 -0.41 0.00 0.00 0.00 0.01 13 1 0.28 -0.54 0.00 0.19 -0.28 0.00 0.00 0.00 0.01 14 6 -0.01 -0.01 0.00 -0.11 -0.29 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 -0.02 0.10 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.43 0.24 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.01 0.15 -0.07 0.14 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.15 -0.07 -0.14 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 20 1 -0.18 -0.52 0.00 0.02 0.00 0.00 0.00 0.00 0.01 21 1 -0.13 0.20 0.00 0.16 -0.37 0.00 0.00 0.00 0.01 22 1 -0.09 -0.24 0.00 0.00 -0.02 0.01 0.32 0.56 -0.01 23 1 -0.09 -0.24 0.00 0.00 -0.02 -0.01 -0.32 -0.56 -0.01 37 38 39 A' A' A' Frequencies -- 1315.1981 1338.9237 1376.4458 Red. masses -- 3.6652 1.6675 1.6618 Frc consts -- 3.7353 1.7612 1.8550 IR Inten -- 2.3093 21.0299 15.7213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.17 0.00 0.00 -0.03 0.00 0.05 0.15 0.00 2 6 0.03 -0.08 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 3 1 -0.18 -0.13 0.00 -0.02 0.01 0.00 -0.16 -0.09 0.00 4 1 0.00 0.20 0.08 0.00 -0.05 -0.01 -0.07 0.08 0.09 5 1 0.00 0.20 -0.08 0.00 -0.05 0.01 -0.07 0.08 -0.09 6 6 0.30 -0.07 0.00 0.00 0.00 0.00 -0.06 -0.04 0.00 7 6 -0.10 0.05 0.00 -0.06 0.06 0.00 0.02 -0.06 0.00 8 6 -0.10 -0.10 0.00 -0.03 -0.01 0.00 0.02 0.10 0.00 9 6 0.14 0.05 0.00 0.19 0.03 0.00 -0.01 0.00 0.00 10 6 -0.08 0.13 0.00 -0.03 0.02 0.00 0.04 -0.07 0.00 11 6 -0.09 -0.13 0.00 -0.04 -0.08 0.00 0.00 0.05 0.00 12 1 -0.13 -0.21 0.00 0.18 0.40 0.00 0.01 0.08 0.00 13 1 0.13 -0.18 0.00 -0.27 0.36 0.00 -0.18 0.26 0.00 14 6 -0.02 -0.06 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 16 1 0.07 0.03 0.00 0.14 0.04 0.00 0.15 0.03 0.00 17 1 0.04 0.02 0.03 0.07 0.07 0.04 0.10 0.11 0.06 18 1 0.04 0.02 -0.03 0.07 0.07 -0.04 0.10 0.11 -0.06 19 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 20 1 0.09 0.33 0.00 -0.20 -0.38 0.00 -0.13 -0.22 0.00 21 1 -0.29 0.32 0.00 0.28 -0.45 0.00 0.00 -0.03 0.00 22 1 -0.13 -0.27 -0.06 0.04 0.11 0.01 -0.20 -0.52 -0.03 23 1 -0.13 -0.27 0.06 0.04 0.11 -0.01 -0.20 -0.52 0.03 40 41 42 A' A' A' Frequencies -- 1389.2878 1418.9935 1446.7745 Red. masses -- 1.3293 1.2742 2.4141 Frc consts -- 1.5117 1.5117 2.9772 IR Inten -- 40.3136 0.9833 28.3187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.00 0.00 0.00 0.07 0.06 0.00 2 6 0.01 -0.01 0.00 -0.11 -0.08 0.00 -0.04 -0.04 0.00 3 1 -0.07 -0.02 0.00 0.56 0.10 0.00 0.16 0.02 0.00 4 1 -0.03 -0.01 0.03 0.34 0.40 -0.19 0.12 0.15 -0.07 5 1 -0.03 -0.01 -0.03 0.34 0.40 0.19 0.12 0.15 0.07 6 6 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.13 -0.02 0.00 7 6 -0.01 0.01 0.00 0.00 -0.03 0.00 0.01 0.15 0.00 8 6 0.01 0.02 0.00 0.00 0.03 0.00 0.04 -0.13 0.00 9 6 0.01 0.02 0.00 0.03 0.01 0.00 -0.12 -0.01 0.00 10 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.03 0.13 0.00 11 6 0.00 -0.02 0.00 -0.01 0.03 0.00 0.03 -0.15 0.00 12 1 0.04 0.07 0.00 -0.05 -0.06 0.00 0.28 0.38 0.00 13 1 -0.04 0.07 0.00 -0.08 0.07 0.00 0.24 -0.16 0.00 14 6 -0.02 -0.05 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 15 6 0.12 0.09 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 16 1 -0.46 -0.10 0.00 -0.02 0.00 0.00 0.03 0.01 0.00 17 1 -0.38 -0.37 -0.24 -0.03 -0.02 -0.02 0.05 0.03 0.04 18 1 -0.38 -0.37 0.24 -0.03 -0.02 0.02 0.05 0.03 -0.04 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 20 1 -0.04 -0.08 0.00 -0.06 -0.08 0.00 0.22 0.23 0.00 21 1 0.07 -0.11 0.00 -0.03 0.00 0.00 0.31 -0.28 0.00 22 1 -0.05 -0.12 0.00 0.02 0.00 -0.01 -0.17 -0.21 0.08 23 1 -0.05 -0.12 0.00 0.02 0.00 0.01 -0.17 -0.21 -0.08 43 44 45 A' A' A" Frequencies -- 1471.8272 1477.0796 1481.3515 Red. masses -- 1.0595 1.0894 1.0470 Frc consts -- 1.3523 1.4004 1.3537 IR Inten -- 11.8574 7.5257 10.5469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 -0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.05 -0.03 -0.04 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.05 -0.03 0.04 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.02 0.03 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 14 6 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 15 6 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 16 1 -0.43 -0.10 0.00 0.01 0.00 0.00 0.00 0.00 0.72 17 1 0.40 -0.33 0.36 -0.02 0.01 -0.02 -0.01 -0.48 0.06 18 1 0.40 -0.33 -0.36 -0.02 0.01 0.02 0.01 0.48 0.06 19 8 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.06 0.08 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 -0.50 0.20 0.44 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 -0.50 0.20 -0.44 0.00 0.00 0.00 46 47 48 A" A' A' Frequencies -- 1504.1910 1509.6613 1543.9111 Red. masses -- 1.0380 1.0527 2.3198 Frc consts -- 1.3837 1.4135 3.2580 IR Inten -- 8.2916 5.8604 0.0095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 -0.05 0.03 -0.04 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.70 0.38 0.07 0.00 0.00 0.00 0.00 4 1 0.04 0.50 0.05 -0.43 0.28 0.38 0.01 -0.01 -0.01 5 1 -0.04 -0.50 0.05 -0.43 0.28 -0.38 0.01 -0.01 0.01 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.14 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 -0.10 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.15 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.10 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.09 0.00 12 1 0.00 0.00 0.00 0.01 0.01 0.00 0.14 0.44 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.44 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 19 8 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 0.01 0.01 0.00 0.14 0.41 0.00 21 1 0.00 0.00 -0.02 0.02 -0.02 0.00 -0.21 0.41 0.00 22 1 -0.04 -0.03 0.00 -0.01 0.07 0.05 0.05 -0.05 -0.04 23 1 0.04 0.03 0.00 -0.01 0.07 -0.05 0.05 -0.05 0.04 49 50 51 A' A' A' Frequencies -- 1599.1394 1644.1806 1735.6443 Red. masses -- 5.9506 5.4375 10.4709 Frc consts -- 8.9656 8.6606 18.5848 IR Inten -- 9.2711 91.2643 215.2666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 4 1 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 5 1 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 6 6 0.33 0.03 0.00 -0.04 0.20 0.00 0.02 0.03 0.00 7 6 -0.21 0.05 0.00 0.11 -0.28 0.00 -0.02 -0.03 0.00 8 6 0.20 0.15 0.00 0.03 0.26 0.00 0.07 0.07 0.00 9 6 -0.33 -0.05 0.00 0.04 -0.17 0.00 -0.11 -0.04 0.00 10 6 0.21 -0.07 0.00 -0.10 0.27 0.00 0.01 0.07 0.00 11 6 -0.20 -0.12 0.00 -0.03 -0.28 0.00 -0.03 -0.07 0.00 12 1 0.00 0.34 0.00 0.24 0.30 0.00 0.04 0.07 0.00 13 1 -0.05 0.34 0.00 0.27 -0.27 0.00 0.09 -0.04 0.00 14 6 -0.05 0.06 0.00 -0.07 0.04 0.00 0.67 -0.27 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 0.00 16 1 -0.04 -0.01 0.00 -0.04 -0.01 0.00 0.29 0.09 0.00 17 1 0.05 -0.02 0.04 0.02 0.02 0.01 -0.18 0.00 -0.11 18 1 0.05 -0.02 -0.04 0.02 0.02 -0.01 -0.18 0.00 0.11 19 8 0.06 -0.04 0.00 0.04 -0.02 0.00 -0.43 0.18 0.00 20 1 -0.02 -0.35 0.00 -0.22 -0.25 0.00 -0.01 -0.14 0.00 21 1 0.03 -0.33 0.00 -0.29 0.30 0.00 -0.01 -0.05 0.00 22 1 -0.03 0.19 0.06 0.06 -0.04 -0.05 0.00 0.00 0.00 23 1 -0.03 0.19 -0.06 0.06 -0.04 0.05 0.00 0.00 0.00 52 53 54 A' A" A' Frequencies -- 3010.4315 3029.3494 3030.3819 Red. masses -- 1.0602 1.1008 1.0354 Frc consts -- 5.6609 5.9522 5.6022 IR Inten -- 15.8904 8.1047 23.1407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.00 0.00 0.09 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.00 3 1 -0.01 0.05 0.00 0.00 0.00 -0.01 -0.14 0.50 0.00 4 1 -0.03 0.01 -0.05 0.08 -0.03 0.11 0.33 -0.11 0.49 5 1 -0.03 0.01 0.05 -0.08 0.03 0.11 0.33 -0.11 -0.49 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 0.37 -0.16 0.57 -0.39 0.17 -0.54 0.02 -0.01 0.03 23 1 0.37 -0.16 -0.57 0.39 -0.17 -0.54 0.02 -0.01 -0.03 55 56 57 A' A" A" Frequencies -- 3033.6759 3088.7463 3091.0553 Red. masses -- 1.0374 1.0991 1.1025 Frc consts -- 5.6249 6.1781 6.2066 IR Inten -- 3.1285 7.0949 29.1888 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 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.39 -0.13 0.55 5 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.39 0.13 0.55 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 0.01 0.00 0.00 0.00 0.09 0.00 0.00 0.00 16 1 0.12 -0.37 0.00 0.00 0.00 0.02 0.00 0.00 0.00 17 1 -0.36 0.11 0.53 0.41 -0.13 -0.56 0.00 0.00 0.01 18 1 -0.36 0.11 -0.53 -0.41 0.13 -0.56 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.03 0.11 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 0.11 58 59 60 A' A' A' Frequencies -- 3092.6270 3139.4741 3153.3922 Red. masses -- 1.1012 1.1013 1.0885 Frc consts -- 6.2053 6.3952 6.3771 IR Inten -- 33.1132 13.2138 11.3586 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.20 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.19 0.05 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.19 0.05 0.30 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 0.00 12 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.88 -0.40 0.00 13 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.21 -0.14 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.05 -0.08 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.28 0.88 0.00 -0.01 0.03 0.00 17 1 0.00 0.00 0.00 -0.14 0.03 0.22 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.14 0.03 -0.22 -0.01 0.00 -0.01 19 8 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 0.02 -0.01 0.00 21 1 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.04 0.01 -0.05 0.00 0.00 0.00 0.01 0.00 0.01 23 1 -0.04 0.01 0.05 0.00 0.00 0.00 0.01 0.00 -0.01 61 62 63 A' A' A' Frequencies -- 3181.2034 3186.4924 3197.4427 Red. masses -- 1.0874 1.0915 1.0930 Frc consts -- 6.4837 6.5295 6.5837 IR Inten -- 5.4061 8.3440 4.9017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.06 0.04 0.00 0.01 0.00 0.00 0.04 0.03 0.00 8 6 -0.04 0.02 0.00 -0.01 0.00 0.00 0.07 -0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.07 -0.05 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 12 1 -0.04 0.02 0.00 0.23 -0.11 0.00 0.02 -0.01 0.00 13 1 -0.08 -0.05 0.00 0.79 0.54 0.00 0.04 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.45 -0.21 0.00 0.09 -0.04 0.00 -0.78 0.37 0.00 21 1 -0.71 -0.48 0.00 -0.06 -0.04 0.00 -0.41 -0.28 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 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 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 148.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 559.567570 3256.625807 3782.864496 X 0.023140 0.999732 0.000000 Y 0.999732 -0.023140 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15479 0.02660 0.02290 Rotational constants (GHZ): 3.22524 0.55418 0.47708 Zero-point vibrational energy 507448.1 (Joules/Mol) 121.28301 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.33 87.02 130.71 227.65 229.45 (Kelvin) 336.69 353.65 428.50 479.28 592.73 598.31 681.98 711.88 821.05 866.76 938.31 962.98 1033.85 1126.71 1155.62 1216.81 1246.22 1378.73 1399.86 1425.00 1438.30 1491.23 1508.78 1541.07 1571.40 1594.73 1651.06 1732.33 1747.49 1839.26 1874.82 1892.27 1926.41 1980.40 1998.87 2041.61 2081.58 2117.63 2125.19 2131.33 2164.19 2172.06 2221.34 2300.80 2365.61 2497.20 4331.33 4358.55 4360.04 4364.78 4444.01 4447.33 4449.59 4517.00 4537.02 4577.04 4584.65 4600.40 Zero-point correction= 0.193277 (Hartree/Particle) Thermal correction to Energy= 0.204110 Thermal correction to Enthalpy= 0.205054 Thermal correction to Gibbs Free Energy= 0.156062 Sum of electronic and zero-point Energies= -463.471255 Sum of electronic and thermal Energies= -463.460422 Sum of electronic and thermal Enthalpies= -463.459477 Sum of electronic and thermal Free Energies= -463.508470 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.081 40.476 103.113 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.888 Rotational 0.889 2.981 30.312 Vibrational 126.304 34.514 31.913 Vibration 1 0.594 1.982 5.337 Vibration 2 0.597 1.973 4.441 Vibration 3 0.602 1.956 3.642 Vibration 4 0.621 1.893 2.571 Vibration 5 0.621 1.892 2.556 Vibration 6 0.654 1.789 1.848 Vibration 7 0.660 1.770 1.761 Vibration 8 0.691 1.678 1.429 Vibration 9 0.715 1.609 1.245 Vibration 10 0.776 1.444 0.920 Vibration 11 0.779 1.436 0.906 Vibration 12 0.831 1.308 0.726 Vibration 13 0.850 1.262 0.671 Vibration 14 0.927 1.095 0.503 Vibration 15 0.961 1.027 0.445 Q Log10(Q) Ln(Q) Total Bot 0.164686D-71 -71.783344 -165.287257 Total V=0 0.131102D+18 17.117611 39.414756 Vib (Bot) 0.247372D-85 -85.606649 -197.116595 Vib (Bot) 1 0.538096D+01 0.730860 1.682866 Vib (Bot) 2 0.341390D+01 0.533251 1.227855 Vib (Bot) 3 0.226279D+01 0.354644 0.816597 Vib (Bot) 4 0.127841D+01 0.106670 0.245616 Vib (Bot) 5 0.126788D+01 0.103078 0.237346 Vib (Bot) 6 0.840164D+00 -0.075636 -0.174158 Vib (Bot) 7 0.795599D+00 -0.099306 -0.228661 Vib (Bot) 8 0.639338D+00 -0.194269 -0.447322 Vib (Bot) 9 0.559820D+00 -0.251951 -0.580139 Vib (Bot) 10 0.428822D+00 -0.367723 -0.846713 Vib (Bot) 11 0.423585D+00 -0.373060 -0.859001 Vib (Bot) 12 0.354648D+00 -0.450203 -1.036630 Vib (Bot) 13 0.333709D+00 -0.476632 -1.097486 Vib (Bot) 14 0.269523D+00 -0.569404 -1.311101 Vib (Bot) 15 0.247242D+00 -0.606878 -1.397387 Vib (V=0) 0.196927D+04 3.294305 7.585418 Vib (V=0) 1 0.590414D+01 0.771156 1.775653 Vib (V=0) 2 0.395032D+01 0.596632 1.373796 Vib (V=0) 3 0.281737D+01 0.449844 1.035804 Vib (V=0) 4 0.187271D+01 0.272470 0.627386 Vib (V=0) 5 0.186291D+01 0.270192 0.622139 Vib (V=0) 6 0.147769D+01 0.169583 0.390479 Vib (V=0) 7 0.143967D+01 0.158263 0.364413 Vib (V=0) 8 0.131164D+01 0.117813 0.271275 Vib (V=0) 9 0.125060D+01 0.097118 0.223623 Vib (V=0) 10 0.115870D+01 0.063972 0.147301 Vib (V=0) 11 0.115530D+01 0.062697 0.144364 Vib (V=0) 12 0.111301D+01 0.046497 0.107064 Vib (V=0) 13 0.110113D+01 0.041840 0.096340 Vib (V=0) 14 0.106802D+01 0.028578 0.065803 Vib (V=0) 15 0.105779D+01 0.024399 0.056181 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.708335D+08 7.850239 18.075842 Rotational 0.939868D+06 5.973067 13.753495 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085015 0.000000000 0.000103439 2 6 0.000032090 0.000000000 -0.000060163 3 1 -0.000007387 0.000000000 0.000004109 4 1 0.000003569 0.000005937 0.000014399 5 1 0.000003569 -0.000005937 0.000014399 6 6 0.000093810 0.000000000 -0.000195509 7 6 -0.000075134 0.000000000 0.000037882 8 6 0.000013949 0.000000000 0.000031366 9 6 0.000121223 0.000000000 -0.000046142 10 6 -0.000141395 0.000000000 0.000011565 11 6 0.000045218 0.000000000 0.000171916 12 1 0.000005634 0.000000000 0.000001516 13 1 0.000014574 0.000000000 0.000017196 14 6 0.000015610 0.000000000 -0.000154348 15 6 -0.000022618 0.000000000 0.000003363 16 1 0.000018406 0.000000000 -0.000007994 17 1 -0.000005256 0.000015583 0.000035959 18 1 -0.000005256 -0.000015583 0.000035959 19 8 -0.000075357 0.000000000 0.000053965 20 1 0.000026700 0.000000000 -0.000015747 21 1 -0.000009691 0.000000000 -0.000029414 22 1 0.000016378 -0.000014163 -0.000013858 23 1 0.000016378 0.000014163 -0.000013858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195509 RMS 0.000052127 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132164 RMS 0.000027686 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 --- 0.00049 0.00147 0.00366 0.00458 0.01497 Eigenvalues --- 0.01650 0.01750 0.02101 0.02158 0.02341 Eigenvalues --- 0.02517 0.02750 0.02761 0.03544 0.03738 Eigenvalues --- 0.04276 0.04558 0.04644 0.05507 0.05557 Eigenvalues --- 0.08304 0.11259 0.11338 0.11587 0.11947 Eigenvalues --- 0.12031 0.12224 0.12760 0.13079 0.13116 Eigenvalues --- 0.14229 0.16234 0.18113 0.19250 0.19406 Eigenvalues --- 0.19997 0.20574 0.21448 0.23824 0.25469 Eigenvalues --- 0.28519 0.29168 0.30681 0.31982 0.32283 Eigenvalues --- 0.33056 0.33167 0.33250 0.33257 0.33556 Eigenvalues --- 0.34295 0.34374 0.34886 0.35204 0.36329 Eigenvalues --- 0.36442 0.36719 0.41138 0.41960 0.45067 Eigenvalues --- 0.45644 0.50180 0.80528 Angle between quadratic step and forces= 33.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025780 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.74D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88676 -0.00003 0.00000 -0.00016 -0.00016 2.88660 R2 2.86463 0.00000 0.00000 -0.00009 -0.00009 2.86455 R3 2.07064 0.00002 0.00000 0.00010 0.00010 2.07074 R4 2.07064 0.00002 0.00000 0.00010 0.00010 2.07074 R5 2.06300 -0.00001 0.00000 -0.00001 -0.00001 2.06299 R6 2.06431 0.00001 0.00000 0.00004 0.00004 2.06435 R7 2.06431 0.00001 0.00000 0.00004 0.00004 2.06435 R8 2.64008 0.00006 0.00000 0.00026 0.00026 2.64034 R9 2.64483 -0.00013 0.00000 -0.00043 -0.00043 2.64440 R10 2.62296 -0.00002 0.00000 -0.00015 -0.00015 2.62282 R11 2.04554 -0.00003 0.00000 -0.00007 -0.00007 2.04547 R12 2.63845 0.00001 0.00000 0.00012 0.00012 2.63857 R13 2.04591 -0.00003 0.00000 -0.00008 -0.00008 2.04582 R14 2.64560 -0.00009 0.00000 -0.00031 -0.00031 2.64529 R15 2.82598 0.00008 0.00000 0.00030 0.00030 2.82629 R16 2.61870 0.00007 0.00000 0.00027 0.00027 2.61897 R17 2.04600 -0.00002 0.00000 -0.00005 -0.00005 2.04595 R18 2.05063 0.00000 0.00000 0.00002 0.00002 2.05065 R19 2.86637 -0.00007 0.00000 -0.00028 -0.00028 2.86608 R20 2.29902 0.00009 0.00000 0.00011 0.00011 2.29913 R21 2.05570 -0.00002 0.00000 -0.00005 -0.00005 2.05564 R22 2.06563 -0.00001 0.00000 -0.00002 -0.00002 2.06561 R23 2.06563 -0.00001 0.00000 -0.00002 -0.00002 2.06561 A1 2.03583 0.00009 0.00000 0.00046 0.00046 2.03629 A2 1.90470 -0.00002 0.00000 -0.00007 -0.00007 1.90463 A3 1.90470 -0.00002 0.00000 -0.00007 -0.00007 1.90463 A4 1.88541 -0.00003 0.00000 -0.00007 -0.00007 1.88534 A5 1.88541 -0.00003 0.00000 -0.00007 -0.00007 1.88534 A6 1.83761 0.00001 0.00000 -0.00024 -0.00024 1.83737 A7 1.92163 0.00000 0.00000 -0.00006 -0.00006 1.92157 A8 1.95024 0.00001 0.00000 0.00015 0.00015 1.95039 A9 1.95024 0.00001 0.00000 0.00015 0.00015 1.95039 A10 1.87729 -0.00001 0.00000 -0.00010 -0.00010 1.87720 A11 1.87729 -0.00001 0.00000 -0.00010 -0.00010 1.87720 A12 1.88407 -0.00001 0.00000 -0.00006 -0.00006 1.88401 A13 2.14895 0.00002 0.00000 -0.00006 -0.00006 2.14889 A14 2.07742 0.00002 0.00000 0.00020 0.00020 2.07762 A15 2.05682 -0.00004 0.00000 -0.00014 -0.00014 2.05668 A16 2.11263 0.00001 0.00000 0.00004 0.00004 2.11267 A17 2.09534 0.00000 0.00000 -0.00003 -0.00003 2.09531 A18 2.07522 -0.00001 0.00000 -0.00001 -0.00001 2.07521 A19 2.11013 0.00001 0.00000 0.00003 0.00003 2.11016 A20 2.10755 -0.00001 0.00000 -0.00005 -0.00005 2.10750 A21 2.06550 0.00000 0.00000 0.00002 0.00002 2.06552 A22 2.06483 -0.00002 0.00000 -0.00006 -0.00006 2.06477 A23 2.07457 0.00001 0.00000 -0.00002 -0.00002 2.07455 A24 2.14379 0.00001 0.00000 0.00008 0.00008 2.14387 A25 2.10434 0.00001 0.00000 0.00000 0.00000 2.10434 A26 2.10157 0.00001 0.00000 0.00018 0.00018 2.10175 A27 2.07727 -0.00002 0.00000 -0.00018 -0.00018 2.07710 A28 2.11761 0.00003 0.00000 0.00014 0.00014 2.11775 A29 2.08222 -0.00002 0.00000 -0.00001 -0.00001 2.08221 A30 2.08336 -0.00001 0.00000 -0.00013 -0.00013 2.08323 A31 2.07539 0.00001 0.00000 -0.00001 -0.00001 2.07538 A32 2.10835 0.00000 0.00000 -0.00007 -0.00007 2.10828 A33 2.09944 -0.00001 0.00000 0.00008 0.00008 2.09952 A34 1.89717 0.00003 0.00000 0.00021 0.00021 1.89738 A35 1.93639 -0.00004 0.00000 -0.00033 -0.00033 1.93606 A36 1.93639 -0.00004 0.00000 -0.00033 -0.00033 1.93606 A37 1.90964 0.00001 0.00000 0.00004 0.00004 1.90968 A38 1.90964 0.00001 0.00000 0.00004 0.00004 1.90968 A39 1.87440 0.00005 0.00000 0.00037 0.00037 1.87477 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05660 0.00000 0.00000 -0.00007 -0.00007 -1.05667 D3 1.05660 0.00000 0.00000 0.00007 0.00007 1.05667 D4 0.99976 -0.00001 0.00000 -0.00018 -0.00018 0.99958 D5 3.08476 -0.00001 0.00000 -0.00025 -0.00025 3.08451 D6 -1.08523 -0.00001 0.00000 -0.00011 -0.00011 -1.08534 D7 -0.99976 0.00001 0.00000 0.00018 0.00018 -0.99958 D8 1.08523 0.00001 0.00000 0.00011 0.00011 1.08534 D9 -3.08476 0.00001 0.00000 0.00025 0.00025 -3.08451 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 2.15181 0.00001 0.00000 0.00018 0.00018 2.15199 D13 -0.98978 0.00001 0.00000 0.00018 0.00018 -0.98961 D14 -2.15181 -0.00001 0.00000 -0.00018 -0.00018 -2.15199 D15 0.98978 -0.00001 0.00000 -0.00018 -0.00018 0.98961 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -1.04104 0.00000 0.00000 -0.00002 -0.00002 -1.04106 D46 1.04104 0.00000 0.00000 0.00002 0.00002 1.04106 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 2.10055 0.00000 0.00000 -0.00002 -0.00002 2.10053 D49 -2.10055 0.00000 0.00000 0.00002 0.00002 -2.10053 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001023 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.711084D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5159 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0924 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3971 -DE/DX = 0.0001 ! ! R9 R(6,11) 1.3996 -DE/DX = -0.0001 ! ! R10 R(7,8) 1.388 -DE/DX = 0.0 ! ! R11 R(7,21) 1.0825 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3962 -DE/DX = 0.0 ! ! R13 R(8,20) 1.0826 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4 -DE/DX = -0.0001 ! ! R15 R(9,14) 1.4954 -DE/DX = 0.0001 ! ! R16 R(10,11) 1.3858 -DE/DX = 0.0001 ! ! R17 R(10,13) 1.0827 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0851 -DE/DX = 0.0 ! ! R19 R(14,15) 1.5168 -DE/DX = -0.0001 ! ! R20 R(14,19) 1.2166 -DE/DX = 0.0001 ! ! R21 R(15,16) 1.0878 -DE/DX = 0.0 ! ! R22 R(15,17) 1.0931 -DE/DX = 0.0 ! ! R23 R(15,18) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.6445 -DE/DX = 0.0001 ! ! A2 A(2,1,22) 109.1311 -DE/DX = 0.0 ! ! A3 A(2,1,23) 109.1311 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.0261 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.0261 -DE/DX = 0.0 ! ! A6 A(22,1,23) 105.2872 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1015 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7405 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.7405 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.561 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.561 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9493 -DE/DX = 0.0 ! ! A13 A(1,6,7) 123.1257 -DE/DX = 0.0 ! ! A14 A(1,6,11) 119.0271 -DE/DX = 0.0 ! ! A15 A(7,6,11) 117.8472 -DE/DX = 0.0 ! ! A16 A(6,7,8) 121.0447 -DE/DX = 0.0 ! ! A17 A(6,7,21) 120.0542 -DE/DX = 0.0 ! ! A18 A(8,7,21) 118.9011 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.9017 -DE/DX = 0.0 ! ! A20 A(7,8,20) 120.7537 -DE/DX = 0.0 ! ! A21 A(9,8,20) 118.3446 -DE/DX = 0.0 ! ! A22 A(8,9,10) 118.3062 -DE/DX = 0.0 ! ! A23 A(8,9,14) 118.864 -DE/DX = 0.0 ! ! A24 A(10,9,14) 122.8298 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.5699 -DE/DX = 0.0 ! ! A26 A(9,10,13) 120.4112 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.0189 -DE/DX = 0.0 ! ! A28 A(6,11,10) 121.3303 -DE/DX = 0.0 ! ! A29 A(6,11,12) 119.3023 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.3675 -DE/DX = 0.0 ! ! A31 A(9,14,15) 118.9112 -DE/DX = 0.0 ! ! A32 A(9,14,19) 120.7997 -DE/DX = 0.0 ! ! A33 A(15,14,19) 120.2892 -DE/DX = 0.0 ! ! A34 A(14,15,16) 108.6996 -DE/DX = 0.0 ! ! A35 A(14,15,17) 110.9468 -DE/DX = 0.0 ! ! A36 A(14,15,18) 110.9468 -DE/DX = 0.0 ! ! A37 A(16,15,17) 109.4143 -DE/DX = 0.0 ! ! A38 A(16,15,18) 109.4143 -DE/DX = 0.0 ! ! A39 A(17,15,18) 107.3951 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.5387 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.5387 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 57.2822 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) 176.7435 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -62.1791 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -57.2822 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 62.1791 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) -176.7435 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 180.0 -DE/DX = 0.0 ! ! D12 D(22,1,6,7) 123.2896 -DE/DX = 0.0 ! ! D13 D(22,1,6,11) -56.7104 -DE/DX = 0.0 ! ! D14 D(23,1,6,7) -123.2896 -DE/DX = 0.0 ! ! D15 D(23,1,6,11) 56.7104 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D17 D(1,6,7,21) 0.0 -DE/DX = 0.0 ! ! D18 D(11,6,7,8) 0.0 -DE/DX = 0.0 ! ! D19 D(11,6,7,21) 180.0 -DE/DX = 0.0 ! ! D20 D(1,6,11,10) 180.0 -DE/DX = 0.0 ! ! D21 D(1,6,11,12) 0.0 -DE/DX = 0.0 ! ! D22 D(7,6,11,10) 0.0 -DE/DX = 0.0 ! ! D23 D(7,6,11,12) 180.0 -DE/DX = 0.0 ! ! D24 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D25 D(6,7,8,20) 180.0 -DE/DX = 0.0 ! ! D26 D(21,7,8,9) 180.0 -DE/DX = 0.0 ! ! D27 D(21,7,8,20) 0.0 -DE/DX = 0.0 ! ! D28 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D29 D(7,8,9,14) 180.0 -DE/DX = 0.0 ! ! D30 D(20,8,9,10) 180.0 -DE/DX = 0.0 ! ! D31 D(20,8,9,14) 0.0 -DE/DX = 0.0 ! ! D32 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D33 D(8,9,10,13) 180.0 -DE/DX = 0.0 ! ! D34 D(14,9,10,11) 180.0 -DE/DX = 0.0 ! ! D35 D(14,9,10,13) 0.0 -DE/DX = 0.0 ! ! D36 D(8,9,14,15) 180.0 -DE/DX = 0.0 ! ! D37 D(8,9,14,19) 0.0 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 0.0 -DE/DX = 0.0 ! ! D39 D(10,9,14,19) 180.0 -DE/DX = 0.0 ! ! D40 D(9,10,11,6) 0.0 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D42 D(13,10,11,6) 180.0 -DE/DX = 0.0 ! ! D43 D(13,10,11,12) 0.0 -DE/DX = 0.0 ! ! D44 D(9,14,15,16) 180.0 -DE/DX = 0.0 ! ! D45 D(9,14,15,17) -59.6474 -DE/DX = 0.0 ! ! D46 D(9,14,15,18) 59.6474 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 0.0 -DE/DX = 0.0 ! ! D48 D(19,14,15,17) 120.3526 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 238 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 16:35:13 2019.