Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557456/Gau-21426.inp" -scrdir="/scratch/webmo-13362/557456/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21427. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 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=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- C7H13(+1) 4-methylcyclohexylium Cs ---------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 4 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 C 4 B10 3 A9 2 D8 0 H 11 B11 4 A10 3 D9 0 H 11 B12 4 A11 3 D10 0 H 11 B13 4 A12 3 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 6 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.52873 B2 1.53505 B3 1.46096 B4 1.46096 B5 1.52873 B6 1.09328 B7 1.09036 B8 1.09261 B9 1.11135 B10 1.45796 B11 1.08933 B12 1.10617 B13 1.08933 B14 1.11135 B15 1.09261 B16 1.09328 B17 1.09036 B18 1.09498 B19 1.09162 A1 111.93199 A2 116.7559 A3 120.5202 A4 110.94605 A5 109.96855 A6 111.06734 A7 110.49884 A8 100.413 A9 119.71266 A10 113.21337 A11 103.45228 A12 113.21337 A13 109.7934 A14 114.02017 A15 109.96855 A16 111.06734 A17 109.83645 A18 109.67125 D1 40.38934 D2 -26.38506 D3 -54.96929 D4 -65.48179 D5 176.44684 D6 158.85272 D7 -92.18508 D8 156.3071 D9 153.71941 D10 -91.33511 D11 23.61037 D12 -72.97463 D13 171.23651 D14 65.48179 D15 -176.44684 D16 66.65536 D17 -176.27611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5287 estimate D2E/DX2 ! ! R2 R(1,6) 1.5287 estimate D2E/DX2 ! ! R3 R(1,19) 1.095 estimate D2E/DX2 ! ! R4 R(1,20) 1.0916 estimate D2E/DX2 ! ! R5 R(2,3) 1.535 estimate D2E/DX2 ! ! R6 R(2,17) 1.0933 estimate D2E/DX2 ! ! R7 R(2,18) 1.0904 estimate D2E/DX2 ! ! R8 R(3,4) 1.461 estimate D2E/DX2 ! ! R9 R(3,15) 1.1113 estimate D2E/DX2 ! ! R10 R(3,16) 1.0926 estimate D2E/DX2 ! ! R11 R(4,5) 1.461 estimate D2E/DX2 ! ! R12 R(4,11) 1.458 estimate D2E/DX2 ! ! R13 R(5,6) 1.535 estimate D2E/DX2 ! ! R14 R(5,9) 1.0926 estimate D2E/DX2 ! ! R15 R(5,10) 1.1113 estimate D2E/DX2 ! ! R16 R(6,7) 1.0933 estimate D2E/DX2 ! ! R17 R(6,8) 1.0904 estimate D2E/DX2 ! ! R18 R(11,12) 1.0893 estimate D2E/DX2 ! ! R19 R(11,13) 1.1062 estimate D2E/DX2 ! ! R20 R(11,14) 1.0893 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.946 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.8364 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.6713 estimate D2E/DX2 ! ! A4 A(6,1,19) 109.8364 estimate D2E/DX2 ! ! A5 A(6,1,20) 109.6713 estimate D2E/DX2 ! ! A6 A(19,1,20) 106.7888 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.932 estimate D2E/DX2 ! ! A8 A(1,2,17) 109.9685 estimate D2E/DX2 ! ! A9 A(1,2,18) 111.0673 estimate D2E/DX2 ! ! A10 A(3,2,17) 108.319 estimate D2E/DX2 ! ! A11 A(3,2,18) 108.5261 estimate D2E/DX2 ! ! A12 A(17,2,18) 106.8555 estimate D2E/DX2 ! ! A13 A(2,3,4) 116.7559 estimate D2E/DX2 ! ! A14 A(2,3,15) 109.7934 estimate D2E/DX2 ! ! A15 A(2,3,16) 114.0202 estimate D2E/DX2 ! ! A16 A(4,3,15) 100.413 estimate D2E/DX2 ! ! A17 A(4,3,16) 110.4988 estimate D2E/DX2 ! ! A18 A(15,3,16) 103.6542 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.5202 estimate D2E/DX2 ! ! A20 A(3,4,11) 119.7127 estimate D2E/DX2 ! ! A21 A(5,4,11) 119.7127 estimate D2E/DX2 ! ! A22 A(4,5,6) 116.7559 estimate D2E/DX2 ! ! A23 A(4,5,9) 110.4988 estimate D2E/DX2 ! ! A24 A(4,5,10) 100.413 estimate D2E/DX2 ! ! A25 A(6,5,9) 114.0202 estimate D2E/DX2 ! ! A26 A(6,5,10) 109.7934 estimate D2E/DX2 ! ! A27 A(9,5,10) 103.6542 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.932 estimate D2E/DX2 ! ! A29 A(1,6,7) 109.9685 estimate D2E/DX2 ! ! A30 A(1,6,8) 111.0673 estimate D2E/DX2 ! ! A31 A(5,6,7) 108.319 estimate D2E/DX2 ! ! A32 A(5,6,8) 108.5261 estimate D2E/DX2 ! ! A33 A(7,6,8) 106.8555 estimate D2E/DX2 ! ! A34 A(4,11,12) 113.2134 estimate D2E/DX2 ! ! A35 A(4,11,13) 103.4523 estimate D2E/DX2 ! ! A36 A(4,11,14) 113.2134 estimate D2E/DX2 ! ! A37 A(12,11,13) 106.5757 estimate D2E/DX2 ! ! A38 A(12,11,14) 112.8796 estimate D2E/DX2 ! ! A39 A(13,11,14) 106.5757 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.9693 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 65.4818 estimate D2E/DX2 ! ! D3 D(6,1,2,18) -176.4468 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 66.6554 estimate D2E/DX2 ! ! D5 D(19,1,2,17) -172.8936 estimate D2E/DX2 ! ! D6 D(19,1,2,18) -54.8222 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -176.2761 estimate D2E/DX2 ! ! D8 D(20,1,2,17) -55.825 estimate D2E/DX2 ! ! D9 D(20,1,2,18) 62.2463 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.9693 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -65.4818 estimate D2E/DX2 ! ! D12 D(2,1,6,8) 176.4468 estimate D2E/DX2 ! ! D13 D(19,1,6,5) -66.6554 estimate D2E/DX2 ! ! D14 D(19,1,6,7) 172.8936 estimate D2E/DX2 ! ! D15 D(19,1,6,8) 54.8222 estimate D2E/DX2 ! ! D16 D(20,1,6,5) 176.2761 estimate D2E/DX2 ! ! D17 D(20,1,6,7) 55.825 estimate D2E/DX2 ! ! D18 D(20,1,6,8) -62.2463 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 40.3893 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -72.9746 estimate D2E/DX2 ! ! D21 D(1,2,3,16) 171.2365 estimate D2E/DX2 ! ! D22 D(17,2,3,4) -81.0175 estimate D2E/DX2 ! ! D23 D(17,2,3,15) 165.6185 estimate D2E/DX2 ! ! D24 D(17,2,3,16) 49.8297 estimate D2E/DX2 ! ! D25 D(18,2,3,4) 163.3195 estimate D2E/DX2 ! ! D26 D(18,2,3,15) 49.9555 estimate D2E/DX2 ! ! D27 D(18,2,3,16) -65.8334 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -26.3851 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 156.3071 estimate D2E/DX2 ! ! D30 D(15,3,4,5) 92.1851 estimate D2E/DX2 ! ! D31 D(15,3,4,11) -85.1228 estimate D2E/DX2 ! ! D32 D(16,3,4,5) -158.8527 estimate D2E/DX2 ! ! D33 D(16,3,4,11) 23.8394 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 26.3851 estimate D2E/DX2 ! ! D35 D(3,4,5,9) 158.8527 estimate D2E/DX2 ! ! D36 D(3,4,5,10) -92.1851 estimate D2E/DX2 ! ! D37 D(11,4,5,6) -156.3071 estimate D2E/DX2 ! ! D38 D(11,4,5,9) -23.8394 estimate D2E/DX2 ! ! D39 D(11,4,5,10) 85.1228 estimate D2E/DX2 ! ! D40 D(3,4,11,12) 153.7194 estimate D2E/DX2 ! ! D41 D(3,4,11,13) -91.3351 estimate D2E/DX2 ! ! D42 D(3,4,11,14) 23.6104 estimate D2E/DX2 ! ! D43 D(5,4,11,12) -23.6104 estimate D2E/DX2 ! ! D44 D(5,4,11,13) 91.3351 estimate D2E/DX2 ! ! D45 D(5,4,11,14) -153.7194 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -40.3893 estimate D2E/DX2 ! ! D47 D(4,5,6,7) 81.0175 estimate D2E/DX2 ! ! D48 D(4,5,6,8) -163.3195 estimate D2E/DX2 ! ! D49 D(9,5,6,1) -171.2365 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -49.8297 estimate D2E/DX2 ! ! D51 D(9,5,6,8) 65.8334 estimate D2E/DX2 ! ! D52 D(10,5,6,1) 72.9746 estimate D2E/DX2 ! ! D53 D(10,5,6,7) -165.6185 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -49.9555 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 120 maximum allowed number of steps= 120. 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 1.528727 3 6 0 1.423953 0.000000 2.102076 4 6 0 2.405186 0.845314 1.426030 5 6 0 2.249385 1.177495 0.011889 6 6 0 0.819525 1.169068 -0.546503 7 1 0 0.341642 2.116061 -0.281736 8 1 0 0.872885 1.135335 -1.635030 9 1 0 2.817827 2.077439 -0.234631 10 1 0 2.839782 0.358716 -0.453006 11 6 0 3.579342 1.312738 2.153034 12 1 0 4.429703 1.523042 1.505503 13 1 0 3.253452 2.283567 2.571248 14 1 0 3.839037 0.680444 3.001209 15 1 0 1.887409 -0.999862 1.958625 16 1 0 1.468117 0.152050 3.183153 17 1 0 -0.520768 0.885817 1.902088 18 1 0 -0.531290 -0.867748 1.920672 19 1 0 0.408153 -0.945692 -0.371567 20 1 0 -1.025747 0.066762 -0.367466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528727 0.000000 3 C 2.538970 1.535048 0.000000 4 C 2.921136 2.551474 1.460963 0.000000 5 C 2.538970 2.957537 2.537068 1.460963 0.000000 6 C 1.528727 2.518912 2.957537 2.551474 1.535048 7 H 2.161900 2.805746 3.366255 2.964705 2.146301 8 H 2.173531 3.472790 3.944442 3.435425 2.146828 9 H 3.508697 3.919864 3.423278 2.108601 1.092611 10 H 2.897974 3.481422 2.943075 1.989077 1.111348 11 C 4.378416 3.863254 2.524198 1.457965 2.524198 12 H 4.920210 4.684279 3.422001 2.136423 2.665347 13 H 4.734019 4.109316 2.963421 2.024759 2.963421 14 H 4.920210 4.167663 2.665347 2.136423 3.422001 15 H 2.897974 2.178727 1.111348 1.989077 2.943075 16 H 3.508697 2.217118 1.092611 2.108601 3.423278 17 H 2.161900 1.093284 2.146301 2.964705 3.366255 18 H 2.173531 1.090356 2.146828 3.435425 3.944442 19 H 1.094982 2.161490 2.836388 3.229117 2.836388 20 H 1.091625 2.156887 3.479098 3.948933 3.479098 6 7 8 9 10 6 C 0.000000 7 H 1.093284 0.000000 8 H 1.090356 1.753696 0.000000 9 H 2.217118 2.476935 2.575165 0.000000 10 H 2.178727 3.059134 2.422602 1.732679 0.000000 11 C 3.863254 4.129908 4.658949 2.620232 2.872028 12 H 4.167663 4.500905 4.760695 2.435891 2.778356 13 H 4.109316 4.079977 4.967726 2.846965 3.608640 14 H 4.684279 5.007045 5.522653 3.669485 3.610211 15 H 3.481422 4.137341 4.301474 3.891764 2.927236 16 H 3.919864 4.139051 4.953386 4.148504 3.891764 17 H 2.805746 2.650724 3.809951 4.139051 4.137341 18 H 3.472790 3.809951 4.315908 4.953386 4.301474 19 H 2.161490 3.063793 2.478505 3.868410 2.760603 20 H 2.156887 2.465103 2.520589 4.339761 3.877482 11 12 13 14 15 11 C 0.000000 12 H 1.089329 0.000000 13 H 1.106172 1.760050 0.000000 14 H 1.089329 1.815488 1.760050 0.000000 15 H 2.872028 3.610211 3.608640 2.778356 0.000000 16 H 2.620232 3.669485 2.846965 2.435891 1.732679 17 H 4.129908 5.007045 4.079977 4.500905 3.059134 18 H 4.658949 5.522653 4.967726 4.760695 2.422602 19 H 4.640103 5.078475 5.213827 5.078475 2.760603 20 H 5.395574 5.949008 5.644626 5.949008 3.877482 16 17 18 19 20 16 H 0.000000 17 H 2.476935 0.000000 18 H 2.575165 1.753696 0.000000 19 H 3.868410 3.063793 2.478505 0.000000 20 H 4.339761 2.465103 2.520589 1.755320 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 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 0.723117 -1.757200 -0.000000 2 6 0 0.064947 -1.193650 1.259456 3 6 0 0.064947 0.341371 1.268534 4 6 0 -0.222646 1.006596 0.000000 5 6 0 0.064947 0.341371 -1.268534 6 6 0 0.064947 -1.193650 -1.259456 7 1 0 -0.970705 -1.537672 -1.325362 8 1 0 0.572726 -1.545415 -2.157954 9 1 0 -0.527520 0.781370 -2.074252 10 1 0 1.092697 0.716559 -1.463618 11 6 0 -0.746132 2.367340 0.000000 12 1 0 -0.506216 2.919680 -0.907744 13 1 0 -1.842613 2.221238 0.000000 14 1 0 -0.506216 2.919680 0.907744 15 1 0 1.092697 0.716559 1.463618 16 1 0 -0.527520 0.781370 2.074252 17 1 0 -0.970705 -1.537672 1.325362 18 1 0 0.572726 -1.545415 2.157954 19 1 0 1.791510 -1.517364 -0.000000 20 1 0 0.644372 -2.845981 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3008775 2.2480426 1.6001186 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.8738845833 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.723117 -1.757200 -0.000000 2 C 2 1.9255 1.100 0.064947 -1.193650 1.259456 3 C 3 1.9255 1.100 0.064947 0.341371 1.268534 4 C 4 1.9255 1.100 -0.222646 1.006596 0.000000 5 C 5 1.9255 1.100 0.064947 0.341371 -1.268534 6 C 6 1.9255 1.100 0.064947 -1.193650 -1.259456 7 H 7 1.4430 1.100 -0.970705 -1.537672 -1.325362 8 H 8 1.4430 1.100 0.572726 -1.545415 -2.157954 9 H 9 1.4430 1.100 -0.527520 0.781370 -2.074252 10 H 10 1.4430 1.100 1.092697 0.716559 -1.463618 11 C 11 1.9255 1.100 -0.746132 2.367340 0.000000 12 H 12 1.4430 1.100 -0.506216 2.919680 -0.907744 13 H 13 1.4430 1.100 -1.842613 2.221238 0.000000 14 H 14 1.4430 1.100 -0.506216 2.919680 0.907744 15 H 15 1.4430 1.100 1.092697 0.716559 1.463618 16 H 16 1.4430 1.100 -0.527520 0.781370 2.074252 17 H 17 1.4430 1.100 -0.970705 -1.537672 1.325362 18 H 18 1.4430 1.100 0.572726 -1.545415 2.157954 19 H 19 1.4430 1.100 1.791510 -1.517364 -0.000000 20 H 20 1.4430 1.100 0.644372 -2.845981 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.87D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (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') 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. Inv3: Mode=1 IEnd= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1405 194. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1247 1216. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -274.456596745 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0051 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.31813 -10.22046 -10.22044 -10.21451 -10.19089 Alpha occ. eigenvalues -- -10.19089 -10.18155 -0.91006 -0.81824 -0.79605 Alpha occ. eigenvalues -- -0.73830 -0.66986 -0.62547 -0.56539 -0.52379 Alpha occ. eigenvalues -- -0.49563 -0.49220 -0.47102 -0.46793 -0.43531 Alpha occ. eigenvalues -- -0.43127 -0.42743 -0.40968 -0.37783 -0.35200 Alpha occ. eigenvalues -- -0.34931 -0.34823 Alpha virt. eigenvalues -- -0.14288 -0.00491 0.01401 0.02047 0.02265 Alpha virt. eigenvalues -- 0.03871 0.04295 0.04437 0.05465 0.05562 Alpha virt. eigenvalues -- 0.06460 0.07430 0.07926 0.09126 0.09150 Alpha virt. eigenvalues -- 0.09753 0.09786 0.11272 0.12452 0.12953 Alpha virt. eigenvalues -- 0.13121 0.13991 0.14563 0.15773 0.16229 Alpha virt. eigenvalues -- 0.16460 0.16541 0.17339 0.17616 0.18153 Alpha virt. eigenvalues -- 0.19766 0.20278 0.21013 0.21140 0.22081 Alpha virt. eigenvalues -- 0.22412 0.22979 0.23211 0.23964 0.24620 Alpha virt. eigenvalues -- 0.25425 0.25751 0.26878 0.27029 0.29991 Alpha virt. eigenvalues -- 0.30130 0.30200 0.31367 0.32345 0.36961 Alpha virt. eigenvalues -- 0.39578 0.41675 0.42279 0.42336 0.45346 Alpha virt. eigenvalues -- 0.45685 0.47162 0.48679 0.48842 0.49373 Alpha virt. eigenvalues -- 0.51463 0.52068 0.53817 0.54063 0.55440 Alpha virt. eigenvalues -- 0.55866 0.57870 0.58927 0.60032 0.60187 Alpha virt. eigenvalues -- 0.63493 0.63514 0.64173 0.64456 0.64563 Alpha virt. eigenvalues -- 0.65334 0.65409 0.66130 0.69895 0.70759 Alpha virt. eigenvalues -- 0.71352 0.72072 0.72367 0.72611 0.76890 Alpha virt. eigenvalues -- 0.76922 0.80008 0.83365 0.84325 0.86599 Alpha virt. eigenvalues -- 0.87975 0.89513 0.89552 0.92918 0.95237 Alpha virt. eigenvalues -- 0.99216 1.00179 1.00701 1.05167 1.05389 Alpha virt. eigenvalues -- 1.07895 1.11466 1.14258 1.14385 1.18200 Alpha virt. eigenvalues -- 1.21505 1.22772 1.23088 1.24691 1.25926 Alpha virt. eigenvalues -- 1.26381 1.27211 1.30156 1.30475 1.34292 Alpha virt. eigenvalues -- 1.35089 1.37483 1.37858 1.38703 1.40748 Alpha virt. eigenvalues -- 1.43716 1.48069 1.49750 1.49954 1.59124 Alpha virt. eigenvalues -- 1.59709 1.68826 1.74480 1.74559 1.76373 Alpha virt. eigenvalues -- 1.76568 1.81124 1.81597 1.84137 1.88143 Alpha virt. eigenvalues -- 1.89997 1.92084 1.96883 1.98541 2.04053 Alpha virt. eigenvalues -- 2.07875 2.13008 2.15275 2.15871 2.17108 Alpha virt. eigenvalues -- 2.17447 2.19843 2.19957 2.24623 2.25230 Alpha virt. eigenvalues -- 2.30652 2.30930 2.32185 2.32191 2.33458 Alpha virt. eigenvalues -- 2.35344 2.37341 2.43764 2.44268 2.47705 Alpha virt. eigenvalues -- 2.50314 2.54806 2.55957 2.56839 2.63197 Alpha virt. eigenvalues -- 2.66864 2.69816 2.71417 2.71457 2.76527 Alpha virt. eigenvalues -- 2.78681 2.78775 2.80971 2.81249 2.84588 Alpha virt. eigenvalues -- 2.85210 2.85340 2.88215 2.95377 3.01741 Alpha virt. eigenvalues -- 3.03783 3.12338 3.14314 3.16717 3.21196 Alpha virt. eigenvalues -- 3.23382 3.26163 3.26965 3.28292 3.31277 Alpha virt. eigenvalues -- 3.33997 3.36751 3.40996 3.43376 3.45862 Alpha virt. eigenvalues -- 3.46239 3.49044 3.49067 3.50360 3.51073 Alpha virt. eigenvalues -- 3.55952 3.56457 3.57261 3.57916 3.60991 Alpha virt. eigenvalues -- 3.62354 3.63885 3.65348 3.65967 3.69248 Alpha virt. eigenvalues -- 3.70672 3.71011 3.71761 3.74476 3.79239 Alpha virt. eigenvalues -- 3.83201 3.87636 3.98416 4.04666 4.06537 Alpha virt. eigenvalues -- 4.16846 4.17937 4.19671 4.22992 4.24067 Alpha virt. eigenvalues -- 4.26385 4.29252 4.38142 4.44441 4.52458 Alpha virt. eigenvalues -- 4.52757 4.69803 4.72323 23.68897 23.84062 Alpha virt. eigenvalues -- 23.91077 23.93737 24.04061 24.06697 24.10514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195084 0.199716 -0.025235 -0.011415 -0.025235 0.199716 2 C 0.199716 5.254070 -0.062152 0.008768 0.174019 -0.117537 3 C -0.025235 -0.062152 6.030107 0.197697 -0.444620 0.174019 4 C -0.011415 0.008768 0.197697 4.853508 0.197697 0.008768 5 C -0.025235 0.174019 -0.444620 0.197697 6.030107 -0.062152 6 C 0.199716 -0.117537 0.174019 0.008768 -0.062152 5.254070 7 H -0.054266 -0.004073 -0.003442 -0.001295 -0.066326 0.466336 8 H -0.034706 0.013779 -0.005443 -0.008317 -0.005618 0.409740 9 H 0.005897 -0.006662 0.015754 -0.033987 0.383556 -0.005206 10 H -0.000340 0.008609 -0.027895 -0.028801 0.431971 -0.049703 11 C -0.019748 0.014123 -0.094500 0.025156 -0.094500 0.014123 12 H 0.001277 -0.002089 0.014843 -0.052439 -0.006168 0.007083 13 H -0.000422 -0.003777 -0.023475 0.039230 -0.023475 -0.003777 14 H 0.001277 0.007083 -0.006168 -0.052439 0.014843 -0.002089 15 H -0.000340 -0.049703 0.431971 -0.028801 -0.027895 0.008609 16 H 0.005897 -0.005206 0.383556 -0.033987 0.015754 -0.006662 17 H -0.054266 0.466336 -0.066326 -0.001295 -0.003442 -0.004073 18 H -0.034706 0.409740 -0.005618 -0.008317 -0.005443 0.013779 19 H 0.451767 -0.049976 -0.014661 0.015394 -0.014661 -0.049976 20 H 0.423757 -0.043051 0.019886 -0.011803 0.019886 -0.043051 7 8 9 10 11 12 1 C -0.054266 -0.034706 0.005897 -0.000340 -0.019748 0.001277 2 C -0.004073 0.013779 -0.006662 0.008609 0.014123 -0.002089 3 C -0.003442 -0.005443 0.015754 -0.027895 -0.094500 0.014843 4 C -0.001295 -0.008317 -0.033987 -0.028801 0.025156 -0.052439 5 C -0.066326 -0.005618 0.383556 0.431971 -0.094500 -0.006168 6 C 0.466336 0.409740 -0.005206 -0.049703 0.014123 0.007083 7 H 0.545211 -0.033607 -0.005255 0.005512 0.008534 -0.000007 8 H -0.033607 0.552237 -0.002894 -0.008995 -0.003103 -0.000033 9 H -0.005255 -0.002894 0.495822 -0.019540 -0.010163 0.002886 10 H 0.005512 -0.008995 -0.019540 0.461509 -0.004194 0.000081 11 C 0.008534 -0.003103 -0.010163 -0.004194 5.547205 0.406446 12 H -0.000007 -0.000033 0.002886 0.000081 0.406446 0.479352 13 H 0.000272 -0.000002 -0.001066 0.000914 0.365907 -0.015029 14 H -0.000029 0.000014 0.000411 -0.000915 0.406446 -0.020351 15 H -0.000276 0.000058 0.000105 -0.003478 -0.004194 -0.000915 16 H 0.000059 0.000079 -0.000241 0.000105 -0.010163 0.000411 17 H 0.000331 -0.000063 0.000059 -0.000276 0.008534 -0.000029 18 H -0.000063 -0.000278 0.000079 0.000058 -0.003103 0.000014 19 H 0.006266 -0.006370 0.000017 0.000626 0.007811 -0.000011 20 H -0.006654 -0.003803 -0.000270 0.000025 -0.002504 -0.000002 13 14 15 16 17 18 1 C -0.000422 0.001277 -0.000340 0.005897 -0.054266 -0.034706 2 C -0.003777 0.007083 -0.049703 -0.005206 0.466336 0.409740 3 C -0.023475 -0.006168 0.431971 0.383556 -0.066326 -0.005618 4 C 0.039230 -0.052439 -0.028801 -0.033987 -0.001295 -0.008317 5 C -0.023475 0.014843 -0.027895 0.015754 -0.003442 -0.005443 6 C -0.003777 -0.002089 0.008609 -0.006662 -0.004073 0.013779 7 H 0.000272 -0.000029 -0.000276 0.000059 0.000331 -0.000063 8 H -0.000002 0.000014 0.000058 0.000079 -0.000063 -0.000278 9 H -0.001066 0.000411 0.000105 -0.000241 0.000059 0.000079 10 H 0.000914 -0.000915 -0.003478 0.000105 -0.000276 0.000058 11 C 0.365907 0.406446 -0.004194 -0.010163 0.008534 -0.003103 12 H -0.015029 -0.020351 -0.000915 0.000411 -0.000029 0.000014 13 H 0.443952 -0.015029 0.000914 -0.001066 0.000272 -0.000002 14 H -0.015029 0.479352 0.000081 0.002886 -0.000007 -0.000033 15 H 0.000914 0.000081 0.461509 -0.019540 0.005512 -0.008995 16 H -0.001066 0.002886 -0.019540 0.495822 -0.005255 -0.002894 17 H 0.000272 -0.000007 0.005512 -0.005255 0.545211 -0.033607 18 H -0.000002 -0.000033 -0.008995 -0.002894 -0.033607 0.552237 19 H 0.000016 -0.000011 0.000626 0.000017 0.006266 -0.006370 20 H -0.000004 -0.000002 0.000025 -0.000270 -0.006654 -0.003803 19 20 1 C 0.451767 0.423757 2 C -0.049976 -0.043051 3 C -0.014661 0.019886 4 C 0.015394 -0.011803 5 C -0.014661 0.019886 6 C -0.049976 -0.043051 7 H 0.006266 -0.006654 8 H -0.006370 -0.003803 9 H 0.000017 -0.000270 10 H 0.000626 0.000025 11 C 0.007811 -0.002504 12 H -0.000011 -0.000002 13 H 0.000016 -0.000004 14 H -0.000011 -0.000002 15 H 0.000626 0.000025 16 H 0.000017 -0.000270 17 H 0.006266 -0.006654 18 H -0.006370 -0.003803 19 H 0.557320 -0.034687 20 H -0.034687 0.563842 Mulliken charges: 1 1 C -0.223711 2 C -0.212017 3 C -0.488299 4 C 0.926682 5 C -0.488299 6 C -0.212017 7 H 0.142771 8 H 0.137324 9 H 0.180698 10 H 0.234728 11 C -0.558116 12 H 0.184678 13 H 0.235647 14 H 0.184678 15 H 0.234728 16 H 0.180698 17 H 0.142771 18 H 0.137324 19 H 0.130595 20 H 0.129135 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036019 2 C 0.068078 3 C -0.072873 4 C 0.926682 5 C -0.072873 6 C 0.068078 11 C 0.046888 Electronic spatial extent (au): = 815.3470 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6246 Y= 3.9530 Z= -0.0000 Tot= 4.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5823 YY= -30.8078 ZZ= -35.5664 XY= -2.8920 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5968 YY= 4.1777 ZZ= -0.5809 XY= -2.8920 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0128 YYY= 22.0780 ZZZ= -0.0000 XYY= -6.9380 XXY= 6.2563 XXZ= -0.0000 XZZ= 1.3130 YZZ= 4.9651 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.4604 YYYY= -537.2671 ZZZZ= -322.7833 XXXY= 64.2894 XXXZ= 0.0000 YYYX= 52.7871 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.0529 XXZZ= -74.6618 YYZZ= -146.0406 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 20.5542 N-N= 3.178738845833D+02 E-N=-1.259865439308D+03 KE= 2.730540695398D+02 Symmetry A' KE= 1.892127369098D+02 Symmetry A" KE= 8.384133263002D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025207 -0.000008682 0.000005064 2 6 -0.000002032 -0.000019481 -0.000026510 3 6 0.000022843 -0.000002131 0.000022362 4 6 -0.000002213 0.000034469 0.000018544 5 6 0.000030639 0.000008990 0.000002622 6 6 -0.000009930 -0.000030748 -0.000006511 7 1 -0.000007761 -0.000017970 -0.000014148 8 1 0.000011037 -0.000012480 -0.000007462 9 1 -0.000008116 0.000003730 0.000004053 10 1 -0.000003431 0.000004750 0.000000858 11 6 -0.000018631 -0.000007013 -0.000011308 12 1 -0.000015731 0.000040896 0.000016411 13 1 -0.000032552 0.000035105 0.000006921 14 1 -0.000015954 0.000040579 0.000016974 15 1 -0.000003679 0.000004396 0.000001487 16 1 -0.000005351 0.000007674 -0.000002947 17 1 -0.000008275 -0.000018704 -0.000012845 18 1 0.000008469 -0.000016143 -0.000000959 19 1 0.000023053 -0.000015803 0.000000202 20 1 0.000012408 -0.000031433 -0.000012808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040896 RMS 0.000017284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021743 RMS 0.000004695 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00524 0.00608 0.00992 0.01292 0.01322 Eigenvalues --- 0.02242 0.02596 0.03570 0.03666 0.04121 Eigenvalues --- 0.04833 0.04970 0.05432 0.05647 0.05800 Eigenvalues --- 0.06890 0.07123 0.08066 0.08205 0.08208 Eigenvalues --- 0.08394 0.09085 0.10084 0.10535 0.11171 Eigenvalues --- 0.12217 0.13036 0.16000 0.16000 0.16000 Eigenvalues --- 0.17714 0.17979 0.22842 0.24965 0.27853 Eigenvalues --- 0.28609 0.28917 0.28963 0.32458 0.32458 Eigenvalues --- 0.33009 0.34243 0.34436 0.34436 0.34513 Eigenvalues --- 0.34513 0.34626 0.34771 0.34771 0.34890 Eigenvalues --- 0.34890 0.35687 0.36402 0.37220 RFO step: Lambda=-3.07234290D-08 EMin= 5.24206832D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017875 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88888 -0.00001 0.00000 -0.00003 -0.00003 2.88885 R2 2.88888 -0.00001 0.00000 -0.00003 -0.00003 2.88885 R3 2.06922 -0.00000 0.00000 -0.00000 -0.00000 2.06921 R4 2.06287 0.00000 0.00000 0.00000 0.00000 2.06288 R5 2.90082 0.00001 0.00000 0.00002 0.00002 2.90084 R6 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R7 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R8 2.76082 0.00000 0.00000 0.00001 0.00001 2.76083 R9 2.10014 -0.00000 0.00000 -0.00001 -0.00001 2.10014 R10 2.06473 -0.00000 0.00000 -0.00001 -0.00001 2.06472 R11 2.76082 0.00000 0.00000 0.00001 0.00001 2.76083 R12 2.75515 -0.00002 0.00000 -0.00006 -0.00006 2.75510 R13 2.90082 0.00001 0.00000 0.00002 0.00002 2.90084 R14 2.06473 -0.00000 0.00000 -0.00001 -0.00001 2.06472 R15 2.10014 -0.00000 0.00000 -0.00001 -0.00001 2.10014 R16 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R17 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R18 2.05853 -0.00000 0.00000 -0.00001 -0.00001 2.05853 R19 2.09036 0.00001 0.00000 0.00004 0.00004 2.09040 R20 2.05853 -0.00000 0.00000 -0.00001 -0.00001 2.05853 A1 1.93637 0.00000 0.00000 0.00004 0.00004 1.93641 A2 1.91701 -0.00000 0.00000 -0.00000 -0.00000 1.91701 A3 1.91412 -0.00000 0.00000 -0.00001 -0.00001 1.91411 A4 1.91701 -0.00000 0.00000 -0.00000 -0.00000 1.91701 A5 1.91412 -0.00000 0.00000 -0.00001 -0.00001 1.91411 A6 1.86382 0.00000 0.00000 -0.00001 -0.00001 1.86381 A7 1.95358 0.00000 0.00000 -0.00000 -0.00000 1.95358 A8 1.91931 -0.00000 0.00000 -0.00001 -0.00001 1.91931 A9 1.93849 0.00000 0.00000 0.00004 0.00004 1.93853 A10 1.89052 0.00000 0.00000 -0.00001 -0.00001 1.89051 A11 1.89414 -0.00000 0.00000 0.00000 0.00000 1.89414 A12 1.86498 -0.00000 0.00000 -0.00003 -0.00003 1.86495 A13 2.03777 -0.00001 0.00000 -0.00005 -0.00005 2.03772 A14 1.91626 -0.00001 0.00000 -0.00010 -0.00010 1.91616 A15 1.99003 0.00000 0.00000 0.00003 0.00003 1.99005 A16 1.75254 0.00001 0.00000 0.00009 0.00009 1.75263 A17 1.92857 0.00000 0.00000 0.00000 0.00000 1.92857 A18 1.80911 0.00000 0.00000 0.00005 0.00005 1.80915 A19 2.10347 0.00000 0.00000 -0.00000 -0.00000 2.10347 A20 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A21 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A22 2.03777 -0.00001 0.00000 -0.00005 -0.00005 2.03772 A23 1.92857 0.00000 0.00000 0.00000 0.00000 1.92857 A24 1.75254 0.00001 0.00000 0.00009 0.00009 1.75263 A25 1.99003 0.00000 0.00000 0.00003 0.00003 1.99005 A26 1.91626 -0.00001 0.00000 -0.00010 -0.00010 1.91616 A27 1.80911 0.00000 0.00000 0.00005 0.00005 1.80915 A28 1.95358 0.00000 0.00000 -0.00000 -0.00000 1.95358 A29 1.91931 -0.00000 0.00000 -0.00001 -0.00001 1.91931 A30 1.93849 0.00000 0.00000 0.00004 0.00004 1.93853 A31 1.89052 0.00000 0.00000 -0.00001 -0.00001 1.89051 A32 1.89414 -0.00000 0.00000 0.00000 0.00000 1.89414 A33 1.86498 -0.00000 0.00000 -0.00003 -0.00003 1.86495 A34 1.97595 0.00001 0.00000 0.00005 0.00005 1.97600 A35 1.80558 -0.00001 0.00000 -0.00009 -0.00009 1.80549 A36 1.97595 0.00001 0.00000 0.00005 0.00005 1.97600 A37 1.86010 -0.00000 0.00000 -0.00006 -0.00006 1.86004 A38 1.97012 0.00000 0.00000 0.00006 0.00006 1.97018 A39 1.86010 -0.00000 0.00000 -0.00006 -0.00006 1.86004 D1 -0.95940 -0.00000 0.00000 0.00002 0.00002 -0.95937 D2 1.14287 -0.00000 0.00000 0.00000 0.00000 1.14288 D3 -3.07958 -0.00000 0.00000 -0.00001 -0.00001 -3.07959 D4 1.16336 0.00000 0.00000 0.00004 0.00004 1.16340 D5 -3.01756 0.00000 0.00000 0.00003 0.00003 -3.01754 D6 -0.95683 0.00000 0.00000 0.00001 0.00001 -0.95681 D7 -3.07660 -0.00000 0.00000 0.00002 0.00002 -3.07657 D8 -0.97433 -0.00000 0.00000 0.00001 0.00001 -0.97432 D9 1.08640 -0.00000 0.00000 -0.00000 -0.00000 1.08640 D10 0.95940 0.00000 0.00000 -0.00002 -0.00002 0.95937 D11 -1.14287 0.00000 0.00000 -0.00000 -0.00000 -1.14288 D12 3.07958 0.00000 0.00000 0.00001 0.00001 3.07959 D13 -1.16336 -0.00000 0.00000 -0.00004 -0.00004 -1.16340 D14 3.01756 -0.00000 0.00000 -0.00003 -0.00003 3.01754 D15 0.95683 -0.00000 0.00000 -0.00001 -0.00001 0.95681 D16 3.07660 0.00000 0.00000 -0.00002 -0.00002 3.07657 D17 0.97433 0.00000 0.00000 -0.00001 -0.00001 0.97432 D18 -1.08640 0.00000 0.00000 0.00000 0.00000 -1.08640 D19 0.70493 -0.00000 0.00000 0.00009 0.00009 0.70502 D20 -1.27365 -0.00000 0.00000 0.00008 0.00008 -1.27357 D21 2.98864 -0.00000 0.00000 0.00007 0.00007 2.98872 D22 -1.41402 0.00000 0.00000 0.00011 0.00011 -1.41391 D23 2.89059 -0.00000 0.00000 0.00010 0.00010 2.89069 D24 0.86969 -0.00000 0.00000 0.00009 0.00009 0.86978 D25 2.85046 0.00000 0.00000 0.00014 0.00014 2.85061 D26 0.87189 0.00000 0.00000 0.00013 0.00013 0.87202 D27 -1.14901 0.00000 0.00000 0.00012 0.00012 -1.14888 D28 -0.46051 -0.00000 0.00000 -0.00025 -0.00025 -0.46076 D29 2.72807 -0.00000 0.00000 -0.00029 -0.00029 2.72779 D30 1.60893 -0.00001 0.00000 -0.00034 -0.00034 1.60859 D31 -1.48567 -0.00001 0.00000 -0.00037 -0.00037 -1.48604 D32 -2.77250 -0.00000 0.00000 -0.00025 -0.00025 -2.77275 D33 0.41608 -0.00000 0.00000 -0.00028 -0.00028 0.41580 D34 0.46051 0.00000 0.00000 0.00025 0.00025 0.46076 D35 2.77250 0.00000 0.00000 0.00025 0.00025 2.77275 D36 -1.60893 0.00001 0.00000 0.00034 0.00034 -1.60859 D37 -2.72807 0.00000 0.00000 0.00029 0.00029 -2.72779 D38 -0.41608 0.00000 0.00000 0.00028 0.00028 -0.41580 D39 1.48567 0.00001 0.00000 0.00037 0.00037 1.48604 D40 2.68291 0.00001 0.00000 0.00011 0.00011 2.68302 D41 -1.59410 -0.00000 0.00000 0.00002 0.00002 -1.59408 D42 0.41208 -0.00001 0.00000 -0.00008 -0.00008 0.41200 D43 -0.41208 0.00001 0.00000 0.00008 0.00008 -0.41200 D44 1.59410 0.00000 0.00000 -0.00002 -0.00002 1.59408 D45 -2.68291 -0.00001 0.00000 -0.00011 -0.00011 -2.68302 D46 -0.70493 0.00000 0.00000 -0.00009 -0.00009 -0.70502 D47 1.41402 -0.00000 0.00000 -0.00011 -0.00011 1.41391 D48 -2.85046 -0.00000 0.00000 -0.00014 -0.00014 -2.85061 D49 -2.98864 0.00000 0.00000 -0.00007 -0.00007 -2.98872 D50 -0.86969 0.00000 0.00000 -0.00009 -0.00009 -0.86978 D51 1.14901 -0.00000 0.00000 -0.00012 -0.00012 1.14888 D52 1.27365 0.00000 0.00000 -0.00008 -0.00008 1.27357 D53 -2.89059 0.00000 0.00000 -0.00010 -0.00010 -2.89069 D54 -0.87189 -0.00000 0.00000 -0.00013 -0.00013 -0.87202 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.536188D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5287 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5287 -DE/DX = 0.0 ! ! R3 R(1,19) 1.095 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.535 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0904 -DE/DX = 0.0 ! ! R8 R(3,4) 1.461 -DE/DX = 0.0 ! ! R9 R(3,15) 1.1113 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0926 -DE/DX = 0.0 ! ! R11 R(4,5) 1.461 -DE/DX = 0.0 ! ! R12 R(4,11) 1.458 -DE/DX = 0.0 ! ! R13 R(5,6) 1.535 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0926 -DE/DX = 0.0 ! ! R15 R(5,10) 1.1113 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0904 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R19 R(11,13) 1.1062 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.946 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.8364 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.6713 -DE/DX = 0.0 ! ! A4 A(6,1,19) 109.8364 -DE/DX = 0.0 ! ! A5 A(6,1,20) 109.6713 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.7888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.932 -DE/DX = 0.0 ! ! A8 A(1,2,17) 109.9685 -DE/DX = 0.0 ! ! A9 A(1,2,18) 111.0673 -DE/DX = 0.0 ! ! A10 A(3,2,17) 108.319 -DE/DX = 0.0 ! ! A11 A(3,2,18) 108.5261 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.8555 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7559 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.7934 -DE/DX = 0.0 ! ! A15 A(2,3,16) 114.0202 -DE/DX = 0.0 ! ! A16 A(4,3,15) 100.413 -DE/DX = 0.0 ! ! A17 A(4,3,16) 110.4988 -DE/DX = 0.0 ! ! A18 A(15,3,16) 103.6542 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.5202 -DE/DX = 0.0 ! ! A20 A(3,4,11) 119.7127 -DE/DX = 0.0 ! ! A21 A(5,4,11) 119.7127 -DE/DX = 0.0 ! ! A22 A(4,5,6) 116.7559 -DE/DX = 0.0 ! ! A23 A(4,5,9) 110.4988 -DE/DX = 0.0 ! ! A24 A(4,5,10) 100.413 -DE/DX = 0.0 ! ! A25 A(6,5,9) 114.0202 -DE/DX = 0.0 ! ! A26 A(6,5,10) 109.7934 -DE/DX = 0.0 ! ! A27 A(9,5,10) 103.6542 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.932 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.9685 -DE/DX = 0.0 ! ! A30 A(1,6,8) 111.0673 -DE/DX = 0.0 ! ! A31 A(5,6,7) 108.319 -DE/DX = 0.0 ! ! A32 A(5,6,8) 108.5261 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.8555 -DE/DX = 0.0 ! ! A34 A(4,11,12) 113.2134 -DE/DX = 0.0 ! ! A35 A(4,11,13) 103.4523 -DE/DX = 0.0 ! ! A36 A(4,11,14) 113.2134 -DE/DX = 0.0 ! ! A37 A(12,11,13) 106.5757 -DE/DX = 0.0 ! ! A38 A(12,11,14) 112.8796 -DE/DX = 0.0 ! ! A39 A(13,11,14) 106.5757 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.9693 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 65.4818 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -176.4468 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 66.6554 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -172.8936 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -54.8222 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -176.2761 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -55.825 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 62.2463 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.9693 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -65.4818 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 176.4468 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -66.6554 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 172.8936 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 54.8222 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 176.2761 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) 55.825 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) -62.2463 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 40.3893 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -72.9746 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 171.2365 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -81.0175 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 165.6185 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 49.8297 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 163.3195 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) 49.9555 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -65.8334 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -26.3851 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 156.3071 -DE/DX = 0.0 ! ! D30 D(15,3,4,5) 92.1851 -DE/DX = 0.0 ! ! D31 D(15,3,4,11) -85.1228 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -158.8527 -DE/DX = 0.0 ! ! D33 D(16,3,4,11) 23.8394 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 26.3851 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 158.8527 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) -92.1851 -DE/DX = 0.0 ! ! D37 D(11,4,5,6) -156.3071 -DE/DX = 0.0 ! ! D38 D(11,4,5,9) -23.8394 -DE/DX = 0.0 ! ! D39 D(11,4,5,10) 85.1228 -DE/DX = 0.0 ! ! D40 D(3,4,11,12) 153.7194 -DE/DX = 0.0 ! ! D41 D(3,4,11,13) -91.3351 -DE/DX = 0.0 ! ! D42 D(3,4,11,14) 23.6104 -DE/DX = 0.0 ! ! D43 D(5,4,11,12) -23.6104 -DE/DX = 0.0 ! ! D44 D(5,4,11,13) 91.3351 -DE/DX = 0.0 ! ! D45 D(5,4,11,14) -153.7194 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -40.3893 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) 81.0175 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) -163.3195 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) -171.2365 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -49.8297 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) 65.8334 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 72.9746 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) -165.6185 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -49.9555 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.528727 3 6 0 1.423953 0.000000 2.102076 4 6 0 2.405186 0.845314 1.426030 5 6 0 2.249385 1.177495 0.011889 6 6 0 0.819525 1.169068 -0.546503 7 1 0 0.341642 2.116061 -0.281736 8 1 0 0.872885 1.135335 -1.635030 9 1 0 2.817827 2.077439 -0.234631 10 1 0 2.839782 0.358716 -0.453006 11 6 0 3.579342 1.312738 2.153034 12 1 0 4.429703 1.523042 1.505503 13 1 0 3.253452 2.283567 2.571248 14 1 0 3.839037 0.680444 3.001209 15 1 0 1.887409 -0.999862 1.958625 16 1 0 1.468117 0.152050 3.183153 17 1 0 -0.520768 0.885817 1.902088 18 1 0 -0.531290 -0.867748 1.920672 19 1 0 0.408153 -0.945692 -0.371567 20 1 0 -1.025747 0.066762 -0.367466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528727 0.000000 3 C 2.538970 1.535048 0.000000 4 C 2.921136 2.551474 1.460963 0.000000 5 C 2.538970 2.957537 2.537068 1.460963 0.000000 6 C 1.528727 2.518912 2.957537 2.551474 1.535048 7 H 2.161900 2.805746 3.366255 2.964705 2.146301 8 H 2.173531 3.472790 3.944442 3.435425 2.146828 9 H 3.508697 3.919864 3.423278 2.108601 1.092611 10 H 2.897974 3.481422 2.943075 1.989077 1.111348 11 C 4.378416 3.863254 2.524198 1.457965 2.524198 12 H 4.920210 4.684279 3.422001 2.136423 2.665347 13 H 4.734019 4.109316 2.963421 2.024759 2.963421 14 H 4.920210 4.167663 2.665347 2.136423 3.422001 15 H 2.897974 2.178727 1.111348 1.989077 2.943075 16 H 3.508697 2.217118 1.092611 2.108601 3.423278 17 H 2.161900 1.093284 2.146301 2.964705 3.366255 18 H 2.173531 1.090356 2.146828 3.435425 3.944442 19 H 1.094982 2.161490 2.836388 3.229117 2.836388 20 H 1.091625 2.156887 3.479098 3.948933 3.479098 6 7 8 9 10 6 C 0.000000 7 H 1.093284 0.000000 8 H 1.090356 1.753696 0.000000 9 H 2.217118 2.476935 2.575165 0.000000 10 H 2.178727 3.059134 2.422602 1.732679 0.000000 11 C 3.863254 4.129908 4.658949 2.620232 2.872028 12 H 4.167663 4.500905 4.760695 2.435891 2.778356 13 H 4.109316 4.079977 4.967726 2.846965 3.608640 14 H 4.684279 5.007045 5.522653 3.669485 3.610211 15 H 3.481422 4.137341 4.301474 3.891764 2.927236 16 H 3.919864 4.139051 4.953386 4.148504 3.891764 17 H 2.805746 2.650724 3.809951 4.139051 4.137341 18 H 3.472790 3.809951 4.315908 4.953386 4.301474 19 H 2.161490 3.063793 2.478505 3.868410 2.760603 20 H 2.156887 2.465103 2.520589 4.339761 3.877482 11 12 13 14 15 11 C 0.000000 12 H 1.089329 0.000000 13 H 1.106172 1.760050 0.000000 14 H 1.089329 1.815488 1.760050 0.000000 15 H 2.872028 3.610211 3.608640 2.778356 0.000000 16 H 2.620232 3.669485 2.846965 2.435891 1.732679 17 H 4.129908 5.007045 4.079977 4.500905 3.059134 18 H 4.658949 5.522653 4.967726 4.760695 2.422602 19 H 4.640103 5.078475 5.213827 5.078475 2.760603 20 H 5.395574 5.949008 5.644626 5.949008 3.877482 16 17 18 19 20 16 H 0.000000 17 H 2.476935 0.000000 18 H 2.575165 1.753696 0.000000 19 H 3.868410 3.063793 2.478505 0.000000 20 H 4.339761 2.465103 2.520589 1.755320 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 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 0.723117 -1.757200 0.000000 2 6 0 0.064947 -1.193650 1.259456 3 6 0 0.064947 0.341371 1.268534 4 6 0 -0.222646 1.006596 -0.000000 5 6 0 0.064947 0.341371 -1.268534 6 6 0 0.064947 -1.193650 -1.259456 7 1 0 -0.970705 -1.537672 -1.325362 8 1 0 0.572726 -1.545415 -2.157954 9 1 0 -0.527520 0.781370 -2.074252 10 1 0 1.092697 0.716559 -1.463618 11 6 0 -0.746132 2.367340 -0.000000 12 1 0 -0.506216 2.919680 -0.907744 13 1 0 -1.842613 2.221238 -0.000000 14 1 0 -0.506216 2.919680 0.907744 15 1 0 1.092697 0.716559 1.463618 16 1 0 -0.527520 0.781370 2.074252 17 1 0 -0.970705 -1.537672 1.325362 18 1 0 0.572726 -1.545415 2.157954 19 1 0 1.791510 -1.517364 -0.000000 20 1 0 0.644372 -2.845981 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3008775 2.2480426 1.6001186 B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,4,A7,3,D6,0 H,5,B9,4,A8,3,D7,0 C,4,B10,3,A9,2,D8,0 H,11,B11,4,A10,3,D9,0 H,11,B12,4,A11,3,D10,0 H,11,B13,4,A12,3,D11,0 H,3,B14,2,A13,1,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,1,A15,6,D14,0 H,2,B17,1,A16,6,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.52872685 B2=1.53504784 B3=1.46096288 B4=1.46096288 B5=1.52872685 B6=1.09328395 B7=1.09035627 B8=1.09261053 B9=1.11134777 B10=1.45796496 B11=1.0893293 B12=1.10617195 B13=1.0893293 B14=1.11134777 B15=1.09261053 B16=1.09328395 B17=1.09035627 B18=1.09498169 B19=1.09162486 A1=111.93199229 A2=116.75590131 A3=120.52019741 A4=110.94604597 A5=109.96854839 A6=111.06734018 A7=110.49884078 A8=100.41299673 A9=119.71265631 A10=113.2133681 A11=103.4522778 A12=113.2133681 A13=109.79339728 A14=114.02017498 A15=109.96854839 A16=111.06734018 A17=109.83644811 A18=109.67125262 D1=40.38934421 D2=-26.38505988 D3=-54.96928737 D4=-65.48178817 D5=176.44684509 D6=158.85272501 D7=-92.18507894 D8=156.3070975 D9=153.71941061 D10=-91.3351104 D11=23.61036858 D12=-72.97462983 D13=171.23650695 D14=65.48178817 D15=-176.44684509 D16=66.65535738 D17=-176.27611208 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\31- Jan-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) G eom=Connectivity\\C7H13(+1) 4-methylcyclohexylium Cs\\1,1\C,0.00000000 02,0.0000000003,-0.0000000006\C,0.,0.,1.528726845\C,1.4239531206,0.,2. 1020761195\C,2.4051857375,0.8453144374,1.4260298233\C,2.2493847174,1.1 774946097,0.0118887708\C,0.8195245674,1.1690681146,-0.5465025132\H,0.3 416415488,2.116061401,-0.2817359379\H,0.872885211,1.1353347594,-1.6350 297236\H,2.8178269948,2.0774386582,-0.2346306972\H,2.8397815571,0.3587 159324,-0.4530057509\C,3.579342071,1.3127375418,2.153033517\H,4.429703 2081,1.5230419612,1.5055025748\H,3.2534518572,2.2835665255,2.571247614 5\H,3.8390366747,0.6804443894,3.0012094513\H,1.8874093359,-0.999862005 9,1.9586251777\H,1.4681169031,0.1520503354,3.1831533679\H,-0.520767871 5,0.8858171897,1.9020879754\H,-0.5312895422,-0.8677484875,1.9206717011 \H,0.408153212,-0.9456921988,-0.3715671283\H,-1.0257468376,0.06676153, -0.3674658688\\Version=ES64L-G16RevC.01\State=1-A'\HF=-274.4565967\RMS D=8.974e-09\RMSF=1.728e-05\Dipole=1.4030867,0.2219179,0.6791062\Quadru pole=1.8648836,-2.1806544,0.3157708,2.1226762,2.1028142,-0.1468901\PG= CS [SG(C3H3),X(C4H10)]\\@ The archive entry for this job was punched. "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 8 minutes 5.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.1 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 31 21:20:29 2021. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557456/Gau-21427.chk" ---------------------------------- C7H13(+1) 4-methylcyclohexylium Cs ---------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000000002,0.0000000003,-0.0000000006 C,0,0.,0.,1.528726845 C,0,1.4239531206,0.,2.1020761195 C,0,2.4051857375,0.8453144374,1.4260298233 C,0,2.2493847174,1.1774946097,0.0118887708 C,0,0.8195245674,1.1690681146,-0.5465025132 H,0,0.3416415488,2.116061401,-0.2817359379 H,0,0.872885211,1.1353347594,-1.6350297236 H,0,2.8178269948,2.0774386582,-0.2346306972 H,0,2.8397815571,0.3587159324,-0.4530057509 C,0,3.579342071,1.3127375418,2.153033517 H,0,4.4297032081,1.5230419612,1.5055025748 H,0,3.2534518572,2.2835665255,2.5712476145 H,0,3.8390366747,0.6804443894,3.0012094513 H,0,1.8874093359,-0.9998620059,1.9586251777 H,0,1.4681169031,0.1520503354,3.1831533679 H,0,-0.5207678715,0.8858171897,1.9020879754 H,0,-0.5312895422,-0.8677484875,1.9206717011 H,0,0.408153212,-0.9456921988,-0.3715671283 H,0,-1.0257468376,0.06676153,-0.3674658688 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5287 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5287 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.535 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.461 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.1113 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0926 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.461 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.458 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.535 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0933 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.1062 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0893 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.946 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.8364 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.6713 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 109.8364 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 109.6713 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 106.7888 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.932 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 109.9685 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 111.0673 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 108.319 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 108.5261 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 106.8555 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.7559 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 109.7934 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 114.0202 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 100.413 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 110.4988 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 103.6542 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 120.5202 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 119.7127 calculate D2E/DX2 analytically ! ! A21 A(5,4,11) 119.7127 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 116.7559 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 110.4988 calculate D2E/DX2 analytically ! ! A24 A(4,5,10) 100.413 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 114.0202 calculate D2E/DX2 analytically ! ! A26 A(6,5,10) 109.7934 calculate D2E/DX2 analytically ! ! A27 A(9,5,10) 103.6542 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.932 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 109.9685 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 111.0673 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 108.319 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 108.5261 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 106.8555 calculate D2E/DX2 analytically ! ! A34 A(4,11,12) 113.2134 calculate D2E/DX2 analytically ! ! A35 A(4,11,13) 103.4523 calculate D2E/DX2 analytically ! ! A36 A(4,11,14) 113.2134 calculate D2E/DX2 analytically ! ! A37 A(12,11,13) 106.5757 calculate D2E/DX2 analytically ! ! A38 A(12,11,14) 112.8796 calculate D2E/DX2 analytically ! ! A39 A(13,11,14) 106.5757 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.9693 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 65.4818 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -176.4468 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 66.6554 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,17) -172.8936 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) -54.8222 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -176.2761 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,17) -55.825 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,18) 62.2463 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.9693 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -65.4818 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 176.4468 calculate D2E/DX2 analytically ! ! D13 D(19,1,6,5) -66.6554 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,7) 172.8936 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) 54.8222 calculate D2E/DX2 analytically ! ! D16 D(20,1,6,5) 176.2761 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,7) 55.825 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,8) -62.2463 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 40.3893 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -72.9746 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 171.2365 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -81.0175 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,15) 165.6185 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,16) 49.8297 calculate D2E/DX2 analytically ! ! D25 D(18,2,3,4) 163.3195 calculate D2E/DX2 analytically ! ! D26 D(18,2,3,15) 49.9555 calculate D2E/DX2 analytically ! ! D27 D(18,2,3,16) -65.8334 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -26.3851 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 156.3071 calculate D2E/DX2 analytically ! ! D30 D(15,3,4,5) 92.1851 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,11) -85.1228 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) -158.8527 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,11) 23.8394 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 26.3851 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) 158.8527 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,10) -92.1851 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,6) -156.3071 calculate D2E/DX2 analytically ! ! D38 D(11,4,5,9) -23.8394 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,10) 85.1228 calculate D2E/DX2 analytically ! ! D40 D(3,4,11,12) 153.7194 calculate D2E/DX2 analytically ! ! D41 D(3,4,11,13) -91.3351 calculate D2E/DX2 analytically ! ! D42 D(3,4,11,14) 23.6104 calculate D2E/DX2 analytically ! ! D43 D(5,4,11,12) -23.6104 calculate D2E/DX2 analytically ! ! D44 D(5,4,11,13) 91.3351 calculate D2E/DX2 analytically ! ! D45 D(5,4,11,14) -153.7194 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -40.3893 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) 81.0175 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) -163.3195 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) -171.2365 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -49.8297 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) 65.8334 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) 72.9746 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) -165.6185 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -49.9555 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000000 2 6 0 0.000000 0.000000 1.528727 3 6 0 1.423953 0.000000 2.102076 4 6 0 2.405186 0.845314 1.426030 5 6 0 2.249385 1.177495 0.011889 6 6 0 0.819525 1.169068 -0.546503 7 1 0 0.341642 2.116061 -0.281736 8 1 0 0.872885 1.135335 -1.635030 9 1 0 2.817827 2.077439 -0.234631 10 1 0 2.839782 0.358716 -0.453006 11 6 0 3.579342 1.312738 2.153034 12 1 0 4.429703 1.523042 1.505503 13 1 0 3.253452 2.283567 2.571248 14 1 0 3.839037 0.680444 3.001209 15 1 0 1.887409 -0.999862 1.958625 16 1 0 1.468117 0.152050 3.183153 17 1 0 -0.520768 0.885817 1.902088 18 1 0 -0.531290 -0.867748 1.920672 19 1 0 0.408153 -0.945692 -0.371567 20 1 0 -1.025747 0.066762 -0.367466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528727 0.000000 3 C 2.538970 1.535048 0.000000 4 C 2.921136 2.551474 1.460963 0.000000 5 C 2.538970 2.957537 2.537068 1.460963 0.000000 6 C 1.528727 2.518912 2.957537 2.551474 1.535048 7 H 2.161900 2.805746 3.366255 2.964705 2.146301 8 H 2.173531 3.472790 3.944442 3.435425 2.146828 9 H 3.508697 3.919864 3.423278 2.108601 1.092611 10 H 2.897974 3.481422 2.943075 1.989077 1.111348 11 C 4.378416 3.863254 2.524198 1.457965 2.524198 12 H 4.920210 4.684279 3.422001 2.136423 2.665347 13 H 4.734019 4.109316 2.963421 2.024759 2.963421 14 H 4.920210 4.167663 2.665347 2.136423 3.422001 15 H 2.897974 2.178727 1.111348 1.989077 2.943075 16 H 3.508697 2.217118 1.092611 2.108601 3.423278 17 H 2.161900 1.093284 2.146301 2.964705 3.366255 18 H 2.173531 1.090356 2.146828 3.435425 3.944442 19 H 1.094982 2.161490 2.836388 3.229117 2.836388 20 H 1.091625 2.156887 3.479098 3.948933 3.479098 6 7 8 9 10 6 C 0.000000 7 H 1.093284 0.000000 8 H 1.090356 1.753696 0.000000 9 H 2.217118 2.476935 2.575165 0.000000 10 H 2.178727 3.059134 2.422602 1.732679 0.000000 11 C 3.863254 4.129908 4.658949 2.620232 2.872028 12 H 4.167663 4.500905 4.760695 2.435891 2.778356 13 H 4.109316 4.079977 4.967726 2.846965 3.608640 14 H 4.684279 5.007045 5.522653 3.669485 3.610211 15 H 3.481422 4.137341 4.301474 3.891764 2.927236 16 H 3.919864 4.139051 4.953386 4.148504 3.891764 17 H 2.805746 2.650724 3.809951 4.139051 4.137341 18 H 3.472790 3.809951 4.315908 4.953386 4.301474 19 H 2.161490 3.063793 2.478505 3.868410 2.760603 20 H 2.156887 2.465103 2.520589 4.339761 3.877482 11 12 13 14 15 11 C 0.000000 12 H 1.089329 0.000000 13 H 1.106172 1.760050 0.000000 14 H 1.089329 1.815488 1.760050 0.000000 15 H 2.872028 3.610211 3.608640 2.778356 0.000000 16 H 2.620232 3.669485 2.846965 2.435891 1.732679 17 H 4.129908 5.007045 4.079977 4.500905 3.059134 18 H 4.658949 5.522653 4.967726 4.760695 2.422602 19 H 4.640103 5.078475 5.213827 5.078475 2.760603 20 H 5.395574 5.949008 5.644626 5.949008 3.877482 16 17 18 19 20 16 H 0.000000 17 H 2.476935 0.000000 18 H 2.575165 1.753696 0.000000 19 H 3.868410 3.063793 2.478505 0.000000 20 H 4.339761 2.465103 2.520589 1.755320 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 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 0.723117 -1.757200 -0.000000 2 6 0 0.064947 -1.193650 1.259456 3 6 0 0.064947 0.341371 1.268534 4 6 0 -0.222646 1.006596 0.000000 5 6 0 0.064947 0.341371 -1.268534 6 6 0 0.064947 -1.193650 -1.259456 7 1 0 -0.970705 -1.537672 -1.325362 8 1 0 0.572726 -1.545415 -2.157954 9 1 0 -0.527520 0.781370 -2.074252 10 1 0 1.092697 0.716559 -1.463618 11 6 0 -0.746132 2.367340 0.000000 12 1 0 -0.506216 2.919680 -0.907744 13 1 0 -1.842613 2.221238 0.000000 14 1 0 -0.506216 2.919680 0.907744 15 1 0 1.092697 0.716559 1.463618 16 1 0 -0.527520 0.781370 2.074252 17 1 0 -0.970705 -1.537672 1.325362 18 1 0 0.572726 -1.545415 2.157954 19 1 0 1.791510 -1.517364 -0.000000 20 1 0 0.644372 -2.845981 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3008775 2.2480426 1.6001186 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.8738845833 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.723117 -1.757200 -0.000000 2 C 2 1.9255 1.100 0.064947 -1.193650 1.259456 3 C 3 1.9255 1.100 0.064947 0.341371 1.268534 4 C 4 1.9255 1.100 -0.222646 1.006596 0.000000 5 C 5 1.9255 1.100 0.064947 0.341371 -1.268534 6 C 6 1.9255 1.100 0.064947 -1.193650 -1.259456 7 H 7 1.4430 1.100 -0.970705 -1.537672 -1.325362 8 H 8 1.4430 1.100 0.572726 -1.545415 -2.157954 9 H 9 1.4430 1.100 -0.527520 0.781370 -2.074252 10 H 10 1.4430 1.100 1.092697 0.716559 -1.463618 11 C 11 1.9255 1.100 -0.746132 2.367340 0.000000 12 H 12 1.4430 1.100 -0.506216 2.919680 -0.907744 13 H 13 1.4430 1.100 -1.842613 2.221238 0.000000 14 H 14 1.4430 1.100 -0.506216 2.919680 0.907744 15 H 15 1.4430 1.100 1.092697 0.716559 1.463618 16 H 16 1.4430 1.100 -0.527520 0.781370 2.074252 17 H 17 1.4430 1.100 -0.970705 -1.537672 1.325362 18 H 18 1.4430 1.100 0.572726 -1.545415 2.157954 19 H 19 1.4430 1.100 1.791510 -1.517364 -0.000000 20 H 20 1.4430 1.100 0.644372 -2.845981 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.87D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Initial guess from the checkpoint file: "/scratch/webmo-13362/557456/Gau-21427.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") 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1405 194. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1247 1216. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -274.456596745 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10756616D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.54D-14 2.38D-09 XBig12= 5.80D+01 3.29D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.54D-14 2.38D-09 XBig12= 2.77D+00 2.78D-01. 42 vectors produced by pass 2 Test12= 1.54D-14 2.38D-09 XBig12= 3.94D-02 2.59D-02. 42 vectors produced by pass 3 Test12= 1.54D-14 2.38D-09 XBig12= 1.36D-04 1.33D-03. 42 vectors produced by pass 4 Test12= 1.54D-14 2.38D-09 XBig12= 3.21D-07 4.92D-05. 36 vectors produced by pass 5 Test12= 1.54D-14 2.38D-09 XBig12= 4.26D-10 2.27D-06. 11 vectors produced by pass 6 Test12= 1.54D-14 2.38D-09 XBig12= 6.86D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 1.54D-14 2.38D-09 XBig12= 1.07D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 259 with 42 vectors. Isotropic polarizability for W= 0.000000 99.28 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.31813 -10.22046 -10.22044 -10.21451 -10.19089 Alpha occ. eigenvalues -- -10.19089 -10.18155 -0.91006 -0.81824 -0.79605 Alpha occ. eigenvalues -- -0.73830 -0.66986 -0.62547 -0.56539 -0.52379 Alpha occ. eigenvalues -- -0.49563 -0.49220 -0.47102 -0.46793 -0.43531 Alpha occ. eigenvalues -- -0.43127 -0.42743 -0.40968 -0.37783 -0.35200 Alpha occ. eigenvalues -- -0.34931 -0.34823 Alpha virt. eigenvalues -- -0.14288 -0.00491 0.01401 0.02047 0.02265 Alpha virt. eigenvalues -- 0.03871 0.04295 0.04437 0.05465 0.05562 Alpha virt. eigenvalues -- 0.06460 0.07430 0.07926 0.09126 0.09150 Alpha virt. eigenvalues -- 0.09753 0.09786 0.11272 0.12452 0.12953 Alpha virt. eigenvalues -- 0.13121 0.13991 0.14563 0.15773 0.16229 Alpha virt. eigenvalues -- 0.16460 0.16541 0.17339 0.17616 0.18153 Alpha virt. eigenvalues -- 0.19766 0.20278 0.21013 0.21140 0.22081 Alpha virt. eigenvalues -- 0.22412 0.22979 0.23211 0.23964 0.24620 Alpha virt. eigenvalues -- 0.25425 0.25751 0.26878 0.27029 0.29991 Alpha virt. eigenvalues -- 0.30130 0.30200 0.31367 0.32345 0.36961 Alpha virt. eigenvalues -- 0.39578 0.41675 0.42279 0.42336 0.45346 Alpha virt. eigenvalues -- 0.45685 0.47162 0.48679 0.48842 0.49373 Alpha virt. eigenvalues -- 0.51463 0.52068 0.53817 0.54063 0.55440 Alpha virt. eigenvalues -- 0.55866 0.57870 0.58927 0.60032 0.60187 Alpha virt. eigenvalues -- 0.63493 0.63514 0.64173 0.64456 0.64563 Alpha virt. eigenvalues -- 0.65334 0.65409 0.66130 0.69895 0.70759 Alpha virt. eigenvalues -- 0.71352 0.72072 0.72367 0.72611 0.76890 Alpha virt. eigenvalues -- 0.76922 0.80008 0.83365 0.84325 0.86599 Alpha virt. eigenvalues -- 0.87975 0.89513 0.89552 0.92918 0.95237 Alpha virt. eigenvalues -- 0.99216 1.00179 1.00701 1.05167 1.05389 Alpha virt. eigenvalues -- 1.07895 1.11466 1.14258 1.14385 1.18200 Alpha virt. eigenvalues -- 1.21505 1.22772 1.23088 1.24691 1.25926 Alpha virt. eigenvalues -- 1.26381 1.27211 1.30156 1.30475 1.34292 Alpha virt. eigenvalues -- 1.35089 1.37483 1.37858 1.38703 1.40748 Alpha virt. eigenvalues -- 1.43716 1.48069 1.49750 1.49954 1.59124 Alpha virt. eigenvalues -- 1.59709 1.68826 1.74480 1.74559 1.76373 Alpha virt. eigenvalues -- 1.76568 1.81124 1.81597 1.84137 1.88143 Alpha virt. eigenvalues -- 1.89997 1.92084 1.96883 1.98541 2.04053 Alpha virt. eigenvalues -- 2.07875 2.13008 2.15275 2.15871 2.17108 Alpha virt. eigenvalues -- 2.17447 2.19843 2.19957 2.24623 2.25230 Alpha virt. eigenvalues -- 2.30652 2.30930 2.32185 2.32191 2.33458 Alpha virt. eigenvalues -- 2.35344 2.37341 2.43764 2.44268 2.47705 Alpha virt. eigenvalues -- 2.50314 2.54806 2.55957 2.56839 2.63197 Alpha virt. eigenvalues -- 2.66864 2.69816 2.71417 2.71457 2.76527 Alpha virt. eigenvalues -- 2.78681 2.78775 2.80971 2.81249 2.84588 Alpha virt. eigenvalues -- 2.85210 2.85340 2.88215 2.95377 3.01741 Alpha virt. eigenvalues -- 3.03783 3.12338 3.14314 3.16717 3.21196 Alpha virt. eigenvalues -- 3.23382 3.26163 3.26965 3.28292 3.31277 Alpha virt. eigenvalues -- 3.33997 3.36751 3.40996 3.43376 3.45862 Alpha virt. eigenvalues -- 3.46239 3.49044 3.49067 3.50360 3.51073 Alpha virt. eigenvalues -- 3.55952 3.56457 3.57261 3.57916 3.60991 Alpha virt. eigenvalues -- 3.62354 3.63885 3.65348 3.65967 3.69248 Alpha virt. eigenvalues -- 3.70672 3.71011 3.71761 3.74476 3.79239 Alpha virt. eigenvalues -- 3.83201 3.87636 3.98416 4.04666 4.06537 Alpha virt. eigenvalues -- 4.16846 4.17937 4.19671 4.22992 4.24067 Alpha virt. eigenvalues -- 4.26385 4.29252 4.38142 4.44441 4.52458 Alpha virt. eigenvalues -- 4.52757 4.69803 4.72323 23.68897 23.84062 Alpha virt. eigenvalues -- 23.91077 23.93737 24.04061 24.06697 24.10514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195085 0.199716 -0.025235 -0.011415 -0.025235 0.199716 2 C 0.199716 5.254069 -0.062152 0.008767 0.174019 -0.117537 3 C -0.025235 -0.062152 6.030107 0.197697 -0.444620 0.174019 4 C -0.011415 0.008767 0.197697 4.853507 0.197697 0.008767 5 C -0.025235 0.174019 -0.444620 0.197697 6.030107 -0.062152 6 C 0.199716 -0.117537 0.174019 0.008767 -0.062152 5.254069 7 H -0.054266 -0.004073 -0.003442 -0.001295 -0.066326 0.466336 8 H -0.034706 0.013779 -0.005443 -0.008317 -0.005618 0.409740 9 H 0.005897 -0.006662 0.015754 -0.033987 0.383556 -0.005206 10 H -0.000340 0.008609 -0.027895 -0.028801 0.431971 -0.049703 11 C -0.019748 0.014123 -0.094500 0.025156 -0.094500 0.014123 12 H 0.001277 -0.002089 0.014843 -0.052439 -0.006168 0.007083 13 H -0.000422 -0.003777 -0.023475 0.039230 -0.023475 -0.003777 14 H 0.001277 0.007083 -0.006168 -0.052439 0.014843 -0.002089 15 H -0.000340 -0.049703 0.431971 -0.028801 -0.027895 0.008609 16 H 0.005897 -0.005206 0.383556 -0.033987 0.015754 -0.006662 17 H -0.054266 0.466336 -0.066326 -0.001295 -0.003442 -0.004073 18 H -0.034706 0.409740 -0.005618 -0.008317 -0.005443 0.013779 19 H 0.451767 -0.049976 -0.014661 0.015394 -0.014661 -0.049976 20 H 0.423757 -0.043051 0.019886 -0.011803 0.019886 -0.043051 7 8 9 10 11 12 1 C -0.054266 -0.034706 0.005897 -0.000340 -0.019748 0.001277 2 C -0.004073 0.013779 -0.006662 0.008609 0.014123 -0.002089 3 C -0.003442 -0.005443 0.015754 -0.027895 -0.094500 0.014843 4 C -0.001295 -0.008317 -0.033987 -0.028801 0.025156 -0.052439 5 C -0.066326 -0.005618 0.383556 0.431971 -0.094500 -0.006168 6 C 0.466336 0.409740 -0.005206 -0.049703 0.014123 0.007083 7 H 0.545211 -0.033607 -0.005255 0.005512 0.008534 -0.000007 8 H -0.033607 0.552237 -0.002894 -0.008995 -0.003103 -0.000033 9 H -0.005255 -0.002894 0.495822 -0.019540 -0.010163 0.002886 10 H 0.005512 -0.008995 -0.019540 0.461509 -0.004194 0.000081 11 C 0.008534 -0.003103 -0.010163 -0.004194 5.547205 0.406446 12 H -0.000007 -0.000033 0.002886 0.000081 0.406446 0.479352 13 H 0.000272 -0.000002 -0.001066 0.000914 0.365907 -0.015029 14 H -0.000029 0.000014 0.000411 -0.000915 0.406446 -0.020351 15 H -0.000276 0.000058 0.000105 -0.003478 -0.004194 -0.000915 16 H 0.000059 0.000079 -0.000241 0.000105 -0.010163 0.000411 17 H 0.000331 -0.000063 0.000059 -0.000276 0.008534 -0.000029 18 H -0.000063 -0.000278 0.000079 0.000058 -0.003103 0.000014 19 H 0.006266 -0.006370 0.000017 0.000626 0.007811 -0.000011 20 H -0.006654 -0.003803 -0.000270 0.000025 -0.002504 -0.000002 13 14 15 16 17 18 1 C -0.000422 0.001277 -0.000340 0.005897 -0.054266 -0.034706 2 C -0.003777 0.007083 -0.049703 -0.005206 0.466336 0.409740 3 C -0.023475 -0.006168 0.431971 0.383556 -0.066326 -0.005618 4 C 0.039230 -0.052439 -0.028801 -0.033987 -0.001295 -0.008317 5 C -0.023475 0.014843 -0.027895 0.015754 -0.003442 -0.005443 6 C -0.003777 -0.002089 0.008609 -0.006662 -0.004073 0.013779 7 H 0.000272 -0.000029 -0.000276 0.000059 0.000331 -0.000063 8 H -0.000002 0.000014 0.000058 0.000079 -0.000063 -0.000278 9 H -0.001066 0.000411 0.000105 -0.000241 0.000059 0.000079 10 H 0.000914 -0.000915 -0.003478 0.000105 -0.000276 0.000058 11 C 0.365907 0.406446 -0.004194 -0.010163 0.008534 -0.003103 12 H -0.015029 -0.020351 -0.000915 0.000411 -0.000029 0.000014 13 H 0.443952 -0.015029 0.000914 -0.001066 0.000272 -0.000002 14 H -0.015029 0.479352 0.000081 0.002886 -0.000007 -0.000033 15 H 0.000914 0.000081 0.461509 -0.019540 0.005512 -0.008995 16 H -0.001066 0.002886 -0.019540 0.495822 -0.005255 -0.002894 17 H 0.000272 -0.000007 0.005512 -0.005255 0.545211 -0.033607 18 H -0.000002 -0.000033 -0.008995 -0.002894 -0.033607 0.552237 19 H 0.000016 -0.000011 0.000626 0.000017 0.006266 -0.006370 20 H -0.000004 -0.000002 0.000025 -0.000270 -0.006654 -0.003803 19 20 1 C 0.451767 0.423757 2 C -0.049976 -0.043051 3 C -0.014661 0.019886 4 C 0.015394 -0.011803 5 C -0.014661 0.019886 6 C -0.049976 -0.043051 7 H 0.006266 -0.006654 8 H -0.006370 -0.003803 9 H 0.000017 -0.000270 10 H 0.000626 0.000025 11 C 0.007811 -0.002504 12 H -0.000011 -0.000002 13 H 0.000016 -0.000004 14 H -0.000011 -0.000002 15 H 0.000626 0.000025 16 H 0.000017 -0.000270 17 H 0.006266 -0.006654 18 H -0.006370 -0.003803 19 H 0.557320 -0.034687 20 H -0.034687 0.563842 Mulliken charges: 1 1 C -0.223712 2 C -0.212016 3 C -0.488300 4 C 0.926682 5 C -0.488300 6 C -0.212016 7 H 0.142771 8 H 0.137324 9 H 0.180698 10 H 0.234728 11 C -0.558116 12 H 0.184678 13 H 0.235647 14 H 0.184678 15 H 0.234728 16 H 0.180698 17 H 0.142771 18 H 0.137324 19 H 0.130595 20 H 0.129135 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036019 2 C 0.068079 3 C -0.072873 4 C 0.926682 5 C -0.072873 6 C 0.068079 11 C 0.046888 APT charges: 1 1 C 0.093990 2 C 0.167451 3 C -0.251703 4 C 0.952810 5 C -0.251703 6 C 0.167451 7 H -0.033057 8 H -0.020141 9 H 0.044867 10 H 0.108027 11 C -0.307097 12 H 0.079747 13 H 0.125299 14 H 0.079747 15 H 0.108027 16 H 0.044867 17 H -0.033057 18 H -0.020141 19 H -0.035277 20 H -0.020106 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038607 2 C 0.114253 3 C -0.098809 4 C 0.952810 5 C -0.098809 6 C 0.114253 11 C -0.022305 Electronic spatial extent (au): = 815.3470 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6246 Y= 3.9530 Z= -0.0000 Tot= 4.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5823 YY= -30.8078 ZZ= -35.5664 XY= -2.8920 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5968 YY= 4.1777 ZZ= -0.5809 XY= -2.8920 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0128 YYY= 22.0780 ZZZ= -0.0000 XYY= -6.9380 XXY= 6.2563 XXZ= -0.0000 XZZ= 1.3130 YZZ= 4.9651 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.4604 YYYY= -537.2672 ZZZZ= -322.7833 XXXY= 64.2894 XXXZ= 0.0000 YYYX= 52.7871 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -113.0529 XXZZ= -74.6618 YYZZ= -146.0406 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 20.5542 N-N= 3.178738845833D+02 E-N=-1.259865436920D+03 KE= 2.730540689606D+02 Symmetry A' KE= 1.892127369937D+02 Symmetry A" KE= 8.384133196690D+01 Exact polarizability: 86.366 -9.301 107.824 0.000 -0.000 103.665 Approx polarizability: 101.574 -6.672 109.572 -0.000 0.000 112.178 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -46.8599 -20.3388 -16.8243 0.0005 0.0008 0.0008 Low frequencies --- 102.3779 134.7424 222.6162 Diagonal vibrational polarizability: 6.3221332 7.2485644 9.7821869 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 -- 102.2033 134.3769 222.5408 Red. masses -- 2.2462 1.4604 1.1636 Frc consts -- 0.0138 0.0155 0.0340 IR Inten -- 1.1392 0.1285 3.7843 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.07 -0.00 0.00 0.00 0.04 0.00 0.00 -0.02 2 6 0.02 -0.03 -0.01 -0.11 0.01 -0.03 0.04 -0.01 0.01 3 6 -0.15 -0.04 0.01 0.08 0.01 -0.01 -0.07 -0.00 0.00 4 6 -0.05 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 5 6 -0.15 -0.04 -0.01 -0.08 -0.01 -0.01 0.07 0.00 0.00 6 6 0.02 -0.03 0.01 0.11 -0.01 -0.03 -0.04 0.01 0.01 7 1 0.06 -0.16 0.05 0.15 -0.13 -0.16 -0.07 0.08 0.07 8 1 0.03 0.01 -0.00 0.26 0.06 0.03 -0.11 -0.04 -0.02 9 1 -0.29 -0.10 0.06 -0.21 -0.09 0.05 0.19 0.05 -0.06 10 1 -0.22 0.08 -0.16 -0.16 0.14 -0.13 0.12 -0.07 0.12 11 6 0.18 0.08 -0.00 0.00 0.00 0.03 0.00 0.00 -0.02 12 1 0.30 0.03 0.00 -0.31 -0.08 -0.10 -0.41 -0.12 -0.19 13 1 0.15 0.31 -0.00 0.00 -0.00 0.46 0.00 0.00 0.58 14 1 0.30 0.03 -0.00 0.31 0.08 -0.10 0.41 0.12 -0.19 15 1 -0.22 0.08 0.16 0.16 -0.14 -0.13 -0.12 0.07 0.12 16 1 -0.29 -0.10 -0.06 0.21 0.09 0.05 -0.19 -0.05 -0.06 17 1 0.06 -0.16 -0.05 -0.15 0.13 -0.16 0.07 -0.08 0.07 18 1 0.03 0.01 0.00 -0.26 -0.06 0.03 0.11 0.04 -0.02 19 1 0.08 0.25 -0.00 0.00 0.00 0.14 0.00 0.00 -0.06 20 1 0.31 0.05 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 4 5 6 A' A" A' Frequencies -- 296.4821 353.3474 396.9828 Red. masses -- 1.7016 2.4368 1.7850 Frc consts -- 0.0881 0.1793 0.1657 IR Inten -- 0.1839 0.0507 3.6487 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.12 0.00 -0.00 -0.00 0.07 -0.07 0.06 -0.00 2 6 -0.10 -0.01 -0.06 -0.01 0.05 0.03 0.00 0.03 0.06 3 6 0.04 -0.01 0.01 -0.05 0.02 -0.14 -0.02 0.02 0.07 4 6 0.07 -0.01 -0.00 -0.00 0.00 -0.14 0.17 -0.03 0.00 5 6 0.04 -0.01 -0.01 0.05 -0.02 -0.14 -0.02 0.02 -0.07 6 6 -0.10 -0.01 0.06 0.01 -0.05 0.03 0.00 0.03 -0.06 7 1 -0.14 0.05 0.31 -0.00 -0.02 0.08 0.01 0.02 -0.13 8 1 -0.32 -0.11 -0.02 -0.02 -0.16 0.06 0.08 -0.00 0.00 9 1 0.06 0.03 -0.01 0.05 -0.08 -0.17 -0.33 -0.01 0.13 10 1 0.08 -0.15 -0.03 0.06 -0.06 -0.18 -0.12 0.10 -0.43 11 6 -0.01 -0.05 0.00 0.00 0.00 0.22 0.02 -0.11 -0.00 12 1 -0.08 -0.03 -0.00 -0.03 0.33 0.42 -0.13 -0.06 -0.01 13 1 0.01 -0.18 0.00 0.00 0.00 0.23 0.05 -0.39 -0.00 14 1 -0.08 -0.03 0.00 0.03 -0.33 0.42 -0.13 -0.06 0.01 15 1 0.08 -0.15 0.03 -0.06 0.06 -0.18 -0.12 0.10 0.43 16 1 0.06 0.03 0.01 -0.05 0.08 -0.17 -0.33 -0.01 -0.13 17 1 -0.14 0.05 -0.31 0.00 0.02 0.08 0.01 0.02 0.13 18 1 -0.32 -0.11 0.02 0.02 0.16 0.06 0.08 -0.00 -0.00 19 1 0.03 0.43 0.00 -0.00 -0.00 0.08 -0.06 0.02 -0.00 20 1 0.40 0.10 0.00 -0.00 -0.00 0.10 -0.09 0.06 -0.00 7 8 9 A' A" A' Frequencies -- 445.0138 445.2788 604.6664 Red. masses -- 2.0654 2.1003 1.9563 Frc consts -- 0.2410 0.2454 0.4214 IR Inten -- 6.7255 0.6041 1.6040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.17 -0.00 0.00 -0.00 -0.06 -0.04 -0.00 -0.00 2 6 -0.02 0.02 0.11 0.01 0.13 -0.09 -0.02 -0.10 0.05 3 6 0.01 -0.01 0.03 0.05 0.11 0.07 -0.00 -0.03 -0.02 4 6 -0.08 -0.12 0.00 0.00 0.00 0.02 0.10 0.13 0.00 5 6 0.01 -0.01 -0.03 -0.05 -0.11 0.07 -0.00 -0.03 0.02 6 6 -0.02 0.02 -0.11 -0.01 -0.13 -0.09 -0.02 -0.10 -0.05 7 1 0.01 -0.03 -0.29 0.03 -0.22 -0.20 0.03 -0.20 -0.29 8 1 0.19 0.03 0.01 0.12 0.00 -0.08 0.23 0.02 0.04 9 1 0.23 0.14 -0.11 0.26 0.02 -0.08 0.06 -0.00 -0.01 10 1 0.10 -0.08 0.28 0.09 -0.25 0.40 0.05 -0.20 -0.04 11 6 0.05 -0.10 0.00 -0.00 0.00 0.07 -0.05 0.16 0.00 12 1 0.15 -0.13 0.00 0.01 0.07 0.11 -0.21 0.22 -0.00 13 1 0.03 0.08 0.00 -0.00 -0.00 0.02 -0.02 -0.14 0.00 14 1 0.15 -0.13 -0.00 -0.01 -0.07 0.11 -0.21 0.22 0.00 15 1 0.10 -0.08 -0.28 -0.09 0.25 0.40 0.05 -0.20 0.04 16 1 0.23 0.14 0.11 -0.26 -0.02 -0.08 0.06 -0.00 0.01 17 1 0.01 -0.03 0.29 -0.03 0.22 -0.20 0.03 -0.20 0.29 18 1 0.19 0.03 -0.01 -0.12 -0.00 -0.08 0.23 0.02 -0.04 19 1 -0.12 0.38 -0.00 0.00 -0.00 -0.13 -0.11 0.35 -0.00 20 1 0.17 0.15 0.00 -0.00 -0.00 0.11 0.35 -0.03 0.00 10 11 12 A" A' A' Frequencies -- 614.6094 717.5301 800.1618 Red. masses -- 2.0332 1.8907 2.1244 Frc consts -- 0.4525 0.5735 0.8014 IR Inten -- 25.8704 0.0410 3.6848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.07 -0.01 -0.00 -0.00 0.11 -0.04 -0.00 2 6 0.00 -0.08 0.06 0.00 -0.05 0.06 -0.00 -0.03 0.11 3 6 0.15 -0.06 -0.05 0.09 0.01 0.12 -0.06 0.04 0.15 4 6 0.00 0.00 -0.10 -0.04 -0.02 -0.00 -0.03 0.02 0.00 5 6 -0.15 0.06 -0.05 0.09 0.01 -0.12 -0.06 0.04 -0.15 6 6 -0.00 0.08 0.06 0.00 -0.05 -0.06 -0.00 -0.03 -0.11 7 1 0.04 -0.01 -0.02 -0.05 0.08 0.04 0.00 -0.09 0.13 8 1 0.09 0.11 0.10 -0.09 -0.22 -0.05 -0.17 -0.11 -0.18 9 1 0.27 0.15 -0.30 -0.11 -0.06 -0.02 0.16 0.19 -0.23 10 1 0.03 -0.03 0.47 0.02 0.07 -0.30 0.04 -0.09 0.13 11 6 -0.00 0.00 -0.02 -0.12 0.07 -0.00 0.06 0.05 -0.00 12 1 -0.01 0.03 -0.01 0.20 0.00 0.03 -0.19 0.11 -0.03 13 1 -0.00 -0.00 -0.06 -0.17 0.66 0.00 0.09 -0.36 -0.00 14 1 0.01 -0.03 -0.01 0.20 0.00 -0.03 -0.19 0.11 0.03 15 1 -0.03 0.03 0.47 0.02 0.07 0.30 0.04 -0.09 -0.13 16 1 -0.27 -0.15 -0.30 -0.11 -0.06 0.02 0.16 0.19 0.23 17 1 -0.04 0.01 -0.02 -0.05 0.08 -0.04 0.00 -0.09 -0.13 18 1 -0.09 -0.11 0.10 -0.09 -0.22 0.05 -0.17 -0.11 0.18 19 1 -0.00 0.00 0.11 -0.03 0.06 0.00 0.18 -0.33 -0.00 20 1 0.00 0.00 -0.11 0.07 -0.01 -0.00 -0.20 -0.02 -0.00 13 14 15 A" A' A" Frequencies -- 858.3997 859.8770 893.8436 Red. masses -- 1.4473 2.0433 1.9608 Frc consts -- 0.6283 0.8901 0.9230 IR Inten -- 4.5111 3.9799 10.6139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.07 -0.06 0.20 0.00 -0.00 -0.00 -0.10 2 6 -0.10 -0.01 -0.01 0.04 0.01 -0.10 0.02 -0.10 0.08 3 6 0.03 0.07 0.03 -0.01 -0.09 0.06 -0.02 0.11 0.05 4 6 0.00 0.00 -0.04 0.00 0.01 0.00 -0.00 -0.00 -0.08 5 6 -0.03 -0.07 0.03 -0.01 -0.09 -0.06 0.02 -0.11 0.05 6 6 0.10 0.01 -0.01 0.04 0.01 0.10 -0.02 0.10 0.08 7 1 0.02 0.17 0.38 0.09 -0.14 0.13 0.03 0.01 -0.19 8 1 -0.32 -0.09 -0.21 0.14 -0.15 0.22 0.19 0.27 0.14 9 1 0.01 -0.16 -0.04 0.07 -0.15 -0.15 -0.03 -0.26 0.01 10 1 -0.07 0.20 0.19 0.05 -0.23 -0.04 0.00 -0.16 -0.11 11 6 -0.00 0.00 -0.01 -0.01 0.06 0.00 0.00 0.00 -0.04 12 1 -0.02 0.12 0.06 -0.06 0.08 -0.00 -0.06 0.27 0.11 13 1 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.10 14 1 0.02 -0.12 0.06 -0.06 0.08 0.00 0.06 -0.27 0.11 15 1 0.07 -0.20 0.19 0.05 -0.23 0.04 -0.00 0.16 -0.11 16 1 -0.01 0.16 -0.04 0.07 -0.15 0.15 0.03 0.26 0.01 17 1 -0.02 -0.17 0.38 0.09 -0.14 -0.13 -0.03 -0.01 -0.19 18 1 0.32 0.09 -0.21 0.14 -0.15 -0.22 -0.19 -0.27 0.14 19 1 0.00 -0.00 0.19 0.03 -0.26 -0.00 -0.00 0.00 -0.24 20 1 -0.00 0.00 -0.13 -0.53 0.23 0.00 0.00 -0.00 -0.36 16 17 18 A' A' A" Frequencies -- 901.5316 963.3817 999.2663 Red. masses -- 1.5144 2.8325 1.3746 Frc consts -- 0.7252 1.5489 0.8087 IR Inten -- 84.0398 3.2955 9.7735 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.00 0.02 0.12 0.00 -0.00 -0.00 0.06 2 6 -0.03 0.01 0.02 0.02 0.03 0.16 0.04 0.02 -0.03 3 6 -0.05 0.02 -0.03 0.02 -0.15 -0.13 -0.01 -0.03 0.05 4 6 0.13 -0.00 -0.00 0.06 -0.05 -0.00 -0.00 0.00 -0.07 5 6 -0.05 0.02 0.03 0.02 -0.15 0.13 0.01 0.03 0.05 6 6 -0.03 0.01 -0.02 0.02 0.03 -0.16 -0.04 -0.02 -0.03 7 1 0.04 -0.19 -0.02 -0.05 0.19 0.13 -0.08 0.14 -0.15 8 1 0.04 0.17 -0.04 -0.28 -0.03 -0.31 0.01 -0.01 -0.00 9 1 0.05 0.24 0.08 -0.05 -0.09 0.21 -0.04 0.08 0.10 10 1 0.07 -0.35 -0.04 -0.08 0.13 0.09 -0.08 0.33 0.10 11 6 -0.09 -0.05 -0.00 -0.04 0.10 -0.00 0.00 -0.00 -0.10 12 1 0.23 -0.10 0.05 -0.07 0.15 0.02 -0.07 0.43 0.14 13 1 -0.12 0.41 0.00 -0.02 0.01 0.00 0.00 -0.00 0.14 14 1 0.23 -0.10 -0.05 -0.07 0.15 -0.02 0.07 -0.43 0.14 15 1 0.07 -0.35 0.04 -0.08 0.13 -0.09 0.08 -0.33 0.10 16 1 0.05 0.24 -0.08 -0.05 -0.09 -0.21 0.04 -0.08 0.10 17 1 0.04 -0.19 0.02 -0.05 0.19 -0.13 0.08 -0.14 -0.15 18 1 0.04 0.17 0.04 -0.28 -0.03 0.31 -0.01 0.01 -0.00 19 1 0.13 -0.23 -0.00 0.08 -0.18 -0.00 -0.00 0.00 -0.13 20 1 -0.19 0.03 -0.00 -0.28 0.15 0.00 0.00 -0.00 0.34 19 20 21 A' A" A" Frequencies -- 1037.8201 1044.2971 1086.7896 Red. masses -- 1.7556 1.1336 1.8304 Frc consts -- 1.1141 0.7284 1.2738 IR Inten -- 17.6245 4.9249 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.00 -0.00 0.00 0.04 0.00 0.00 0.15 2 6 -0.04 0.12 0.01 -0.01 -0.02 -0.03 0.04 -0.10 -0.08 3 6 0.02 -0.09 0.05 0.02 -0.02 0.02 -0.00 0.09 -0.01 4 6 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 5 6 0.02 -0.09 -0.05 -0.02 0.02 0.02 0.00 -0.09 -0.01 6 6 -0.04 0.12 -0.01 0.01 0.02 -0.03 -0.04 0.10 -0.08 7 1 -0.01 0.08 -0.16 0.06 -0.17 0.15 -0.09 0.26 -0.17 8 1 -0.01 0.40 -0.10 -0.09 0.15 -0.14 -0.11 0.25 -0.18 9 1 0.01 -0.31 -0.16 0.00 0.20 0.10 0.00 -0.22 -0.08 10 1 0.06 -0.30 -0.20 0.07 -0.38 -0.17 -0.01 -0.05 -0.01 11 6 0.01 0.02 -0.00 -0.00 -0.00 -0.07 0.00 0.00 0.06 12 1 -0.06 0.02 -0.02 -0.03 0.24 0.08 0.02 -0.18 -0.05 13 1 0.00 0.00 0.00 0.00 -0.00 0.13 0.00 -0.00 -0.09 14 1 -0.06 0.02 0.02 0.03 -0.24 0.08 -0.02 0.18 -0.05 15 1 0.06 -0.30 0.20 -0.07 0.38 -0.17 0.01 0.05 -0.01 16 1 0.01 -0.31 0.16 -0.00 -0.20 0.10 -0.00 0.22 -0.08 17 1 -0.01 0.08 0.16 -0.06 0.17 0.15 0.09 -0.26 -0.17 18 1 -0.01 0.40 0.10 0.09 -0.15 -0.14 0.11 -0.25 -0.18 19 1 0.04 0.02 0.00 -0.00 0.00 0.40 0.00 -0.00 0.26 20 1 0.12 -0.08 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.48 22 23 24 A' A' A" Frequencies -- 1107.4804 1184.7956 1186.5091 Red. masses -- 2.5298 2.0298 1.3938 Frc consts -- 1.8281 1.6787 1.1561 IR Inten -- 50.3555 18.7062 13.9722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.00 -0.11 0.02 -0.00 0.00 -0.00 -0.09 2 6 0.09 0.07 -0.03 0.11 -0.02 0.05 -0.02 0.05 0.06 3 6 -0.12 -0.06 0.07 -0.03 0.03 -0.05 -0.01 -0.07 0.02 4 6 0.19 -0.05 -0.00 -0.07 0.17 -0.00 0.00 -0.00 -0.06 5 6 -0.12 -0.06 -0.07 -0.03 0.03 0.05 0.01 0.07 0.02 6 6 0.09 0.07 0.03 0.11 -0.02 -0.05 0.02 -0.05 0.06 7 1 0.01 0.31 0.10 0.05 0.09 0.22 0.06 -0.16 0.06 8 1 -0.09 -0.12 0.01 -0.18 -0.06 -0.20 -0.08 0.46 -0.20 9 1 0.16 0.04 -0.21 0.02 -0.18 -0.11 0.05 -0.16 -0.13 10 1 -0.05 0.05 0.28 0.06 -0.40 -0.17 0.00 0.04 -0.07 11 6 -0.08 0.03 0.00 0.03 -0.09 0.00 -0.00 0.00 0.02 12 1 0.11 0.09 0.09 0.08 -0.21 -0.05 -0.00 -0.07 -0.03 13 1 -0.06 0.13 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.04 14 1 0.11 0.09 -0.09 0.08 -0.21 0.05 0.00 0.07 -0.03 15 1 -0.05 0.05 -0.28 0.06 -0.40 0.17 -0.00 -0.04 -0.07 16 1 0.16 0.04 0.21 0.02 -0.18 0.11 -0.05 0.16 -0.13 17 1 0.01 0.31 -0.10 0.05 0.09 -0.22 -0.06 0.16 0.06 18 1 -0.09 -0.12 -0.01 -0.18 -0.06 0.20 0.08 -0.46 -0.20 19 1 -0.16 0.28 0.00 -0.13 0.13 -0.00 0.00 0.00 -0.15 20 1 0.32 -0.12 0.00 0.08 0.00 0.00 0.00 -0.00 0.50 25 26 27 A' A" A" Frequencies -- 1240.3646 1245.4833 1290.9534 Red. masses -- 1.4934 1.2592 1.5606 Frc consts -- 1.3537 1.1509 1.5323 IR Inten -- 8.7921 11.3005 152.9506 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 2 6 -0.05 -0.03 0.01 0.08 0.01 -0.01 0.04 -0.02 -0.01 3 6 -0.00 -0.02 0.01 -0.05 0.03 0.01 -0.02 -0.03 -0.07 4 6 0.06 0.15 0.00 0.00 0.00 -0.06 0.00 0.00 0.17 5 6 -0.00 -0.02 -0.01 0.05 -0.03 0.01 0.02 0.03 -0.07 6 6 -0.05 -0.03 -0.01 -0.08 -0.01 -0.01 -0.04 0.02 -0.01 7 1 -0.04 -0.04 -0.11 0.04 -0.37 0.04 0.03 -0.20 0.01 8 1 0.01 0.07 -0.02 0.02 0.16 -0.02 0.02 -0.01 0.03 9 1 0.13 -0.32 -0.28 0.04 0.06 0.06 -0.16 -0.43 -0.16 10 1 -0.09 0.37 0.12 -0.07 0.37 0.05 0.07 0.03 0.24 11 6 -0.04 -0.07 -0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.08 12 1 0.25 -0.15 0.03 -0.04 -0.07 -0.03 0.15 0.16 0.07 13 1 -0.03 -0.04 0.00 -0.00 0.00 -0.12 -0.00 -0.00 0.33 14 1 0.25 -0.15 -0.03 0.04 0.07 -0.03 -0.15 -0.16 0.07 15 1 -0.09 0.37 -0.12 0.07 -0.37 0.05 -0.07 -0.03 0.24 16 1 0.13 -0.32 0.28 -0.04 -0.06 0.06 0.16 0.43 -0.16 17 1 -0.04 -0.04 0.11 -0.04 0.37 0.04 -0.03 0.20 0.01 18 1 0.01 0.07 0.02 -0.02 -0.16 -0.02 -0.02 0.01 0.03 19 1 0.07 -0.09 -0.00 0.00 -0.00 0.45 0.00 -0.00 0.23 20 1 -0.12 0.05 0.00 -0.00 0.00 -0.34 0.00 -0.00 0.08 28 29 30 A' A' A" Frequencies -- 1305.0254 1347.8313 1355.9228 Red. masses -- 1.1538 1.1937 1.3325 Frc consts -- 1.1577 1.2777 1.4434 IR Inten -- 2.8998 58.1469 7.9687 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 2 6 -0.02 0.01 0.01 -0.00 -0.02 -0.00 -0.01 -0.09 -0.02 3 6 -0.02 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.06 -0.03 4 6 -0.02 0.05 -0.00 0.03 0.02 0.00 -0.00 0.00 0.03 5 6 -0.02 -0.01 0.02 -0.02 0.00 0.01 0.01 -0.06 -0.03 6 6 -0.02 0.01 -0.01 -0.00 -0.02 0.00 0.01 0.09 -0.02 7 1 -0.13 0.41 -0.25 -0.03 0.07 -0.05 0.13 -0.32 0.27 8 1 0.12 -0.37 0.22 -0.01 0.01 -0.01 0.06 -0.09 0.09 9 1 -0.04 0.00 0.04 0.09 -0.04 -0.09 0.09 0.20 0.05 10 1 0.02 -0.16 -0.01 -0.04 0.07 -0.02 -0.05 0.11 -0.02 11 6 0.00 -0.01 0.00 0.08 -0.09 -0.00 -0.00 -0.00 -0.00 12 1 0.04 -0.06 -0.02 -0.48 0.10 -0.04 -0.01 0.02 0.01 13 1 0.00 -0.05 -0.00 -0.03 0.65 0.00 -0.00 -0.00 -0.00 14 1 0.04 -0.06 0.02 -0.48 0.10 0.04 0.01 -0.02 0.01 15 1 0.02 -0.16 0.01 -0.04 0.07 0.02 0.05 -0.11 -0.02 16 1 -0.04 0.00 -0.04 0.09 -0.04 0.09 -0.09 -0.20 0.05 17 1 -0.13 0.41 0.25 -0.03 0.07 0.05 -0.13 0.32 0.27 18 1 0.12 -0.37 -0.22 -0.01 0.01 0.01 -0.06 0.09 0.09 19 1 0.12 -0.14 0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.40 20 1 0.00 0.00 -0.00 -0.03 0.02 0.00 0.00 -0.00 0.51 31 32 33 A" A' A" Frequencies -- 1359.9441 1361.3151 1377.4677 Red. masses -- 1.1624 1.3829 1.2856 Frc consts -- 1.2666 1.5100 1.4372 IR Inten -- 61.1920 25.8414 7.6723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.06 -0.00 -0.00 0.00 -0.14 2 6 0.01 -0.01 -0.03 -0.02 0.09 0.04 0.02 -0.03 0.01 3 6 0.03 -0.02 0.07 0.00 -0.05 -0.04 0.00 -0.02 0.02 4 6 0.00 -0.00 0.03 -0.03 0.05 0.00 0.00 -0.00 -0.04 5 6 -0.03 0.02 0.07 0.00 -0.05 0.04 -0.00 0.02 0.02 6 6 -0.01 0.01 -0.03 -0.02 0.09 -0.04 -0.02 0.03 0.01 7 1 -0.01 -0.02 0.02 0.09 -0.28 0.17 -0.01 0.03 -0.04 8 1 0.04 -0.16 0.07 0.09 -0.29 0.17 0.10 -0.24 0.18 9 1 0.39 -0.14 -0.34 0.29 0.19 -0.06 -0.09 -0.07 0.04 10 1 -0.13 0.09 -0.36 -0.12 0.13 -0.29 0.04 -0.09 0.05 11 6 -0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.03 12 1 0.05 0.02 0.01 -0.01 -0.06 -0.03 -0.26 0.04 -0.03 13 1 0.00 -0.00 0.08 -0.00 0.02 0.00 0.00 -0.00 -0.36 14 1 -0.05 -0.02 0.01 -0.01 -0.06 0.03 0.26 -0.04 -0.03 15 1 0.13 -0.09 -0.36 -0.12 0.13 0.29 -0.04 0.09 0.05 16 1 -0.39 0.14 -0.34 0.29 0.19 0.06 0.09 0.07 0.04 17 1 0.01 0.02 0.02 0.09 -0.28 -0.17 0.01 -0.03 -0.04 18 1 -0.04 0.16 0.07 0.09 -0.29 -0.17 -0.10 0.24 0.18 19 1 0.00 -0.00 0.10 -0.03 0.08 0.00 -0.00 0.00 0.52 20 1 -0.00 0.00 -0.03 0.05 -0.06 -0.00 -0.00 0.00 0.42 34 35 36 A' A" A" Frequencies -- 1386.8792 1398.4590 1438.3947 Red. masses -- 1.2324 1.2582 1.6790 Frc consts -- 1.3967 1.4498 2.0467 IR Inten -- 40.3263 2.1245 2.0029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.00 0.00 0.00 -0.10 0.00 0.00 -0.02 2 6 -0.02 0.06 0.04 -0.00 0.01 0.05 -0.02 0.02 0.06 3 6 0.02 -0.01 0.03 0.01 0.05 -0.03 0.01 0.05 -0.08 4 6 0.02 0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.19 5 6 0.02 -0.01 -0.03 -0.01 -0.05 -0.03 -0.01 -0.05 -0.08 6 6 -0.02 0.06 -0.04 0.00 -0.01 0.05 0.02 -0.02 0.06 7 1 0.07 -0.24 0.12 -0.04 0.14 -0.14 -0.01 0.09 -0.21 8 1 0.05 -0.18 0.09 0.00 0.02 0.04 -0.14 0.15 -0.10 9 1 -0.35 -0.18 0.17 0.09 0.28 0.07 0.18 0.20 -0.09 10 1 0.12 -0.06 0.38 -0.05 0.08 -0.04 -0.07 0.12 -0.10 11 6 0.01 -0.03 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.02 12 1 -0.07 -0.03 -0.02 0.36 -0.10 0.02 -0.36 0.22 0.01 13 1 -0.02 0.16 0.00 -0.00 0.00 0.46 -0.00 -0.00 -0.39 14 1 -0.07 -0.03 0.02 -0.36 0.10 0.02 0.36 -0.22 0.01 15 1 0.12 -0.06 -0.38 0.05 -0.08 -0.04 0.07 -0.12 -0.10 16 1 -0.35 -0.18 -0.17 -0.09 -0.28 0.07 -0.18 -0.20 -0.09 17 1 0.07 -0.24 -0.12 0.04 -0.14 -0.14 0.01 -0.09 -0.21 18 1 0.05 -0.18 -0.09 -0.00 -0.02 0.04 0.14 -0.15 -0.10 19 1 -0.01 0.02 0.00 0.00 -0.00 0.38 -0.00 0.00 0.08 20 1 0.06 -0.04 -0.00 0.00 0.00 0.23 -0.00 0.00 -0.03 37 38 39 A' A' A" Frequencies -- 1452.5539 1489.1936 1494.0766 Red. masses -- 1.6814 1.0861 1.0989 Frc consts -- 2.0902 1.4191 1.4452 IR Inten -- 41.3898 8.5950 13.9002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.06 -0.05 0.00 0.00 -0.00 -0.01 2 6 0.02 -0.01 -0.04 0.01 0.00 -0.01 0.02 0.04 -0.03 3 6 0.01 -0.11 0.07 -0.00 0.01 -0.01 0.00 0.01 -0.02 4 6 -0.04 0.14 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 5 6 0.01 -0.11 -0.07 -0.00 0.01 0.01 -0.00 -0.01 -0.02 6 6 0.02 -0.01 0.04 0.01 0.00 0.01 -0.02 -0.04 -0.03 7 1 -0.00 0.10 -0.10 0.03 -0.03 -0.12 -0.13 0.26 0.40 8 1 -0.09 0.16 -0.09 -0.10 -0.08 -0.03 0.41 0.25 0.12 9 1 -0.04 0.46 0.27 -0.01 -0.03 -0.00 0.02 0.02 -0.02 10 1 -0.03 0.09 0.08 0.01 -0.03 -0.00 -0.01 0.02 -0.00 11 6 0.01 -0.01 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 12 1 -0.03 -0.25 -0.16 0.02 0.10 0.08 -0.03 0.03 0.00 13 1 -0.00 0.05 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.03 14 1 -0.03 -0.25 0.16 0.02 0.10 -0.08 0.03 -0.03 0.00 15 1 -0.03 0.09 -0.08 0.01 -0.03 0.00 0.01 -0.02 -0.00 16 1 -0.04 0.46 -0.27 -0.01 -0.03 0.00 -0.02 -0.02 -0.02 17 1 -0.00 0.10 0.10 0.03 -0.03 0.12 0.13 -0.26 0.40 18 1 -0.09 0.16 0.09 -0.10 -0.08 0.03 -0.41 -0.25 0.12 19 1 -0.03 0.10 0.00 -0.11 0.66 -0.00 -0.00 0.00 0.06 20 1 -0.09 0.01 0.00 -0.66 0.02 0.00 -0.00 0.00 -0.02 40 41 42 A' A' A" Frequencies -- 1495.0600 1505.2056 2886.3236 Red. masses -- 1.2711 1.0889 1.0705 Frc consts -- 1.6740 1.4535 5.2543 IR Inten -- 23.2838 9.2026 83.9336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 2 6 0.01 0.00 -0.01 -0.02 -0.03 0.04 -0.00 -0.00 -0.00 3 6 0.01 -0.03 0.01 -0.00 -0.01 0.01 0.05 0.02 0.01 4 6 -0.05 0.07 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.01 5 6 0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.05 -0.02 0.01 6 6 0.01 0.00 0.01 -0.02 -0.03 -0.04 0.00 0.00 -0.00 7 1 0.01 0.00 -0.03 -0.12 0.22 0.42 -0.02 -0.01 -0.00 8 1 -0.03 0.01 -0.02 0.41 0.22 0.12 -0.00 0.00 0.01 9 1 -0.02 0.11 0.08 -0.01 0.02 0.01 -0.04 0.01 -0.03 10 1 0.00 -0.01 -0.02 -0.00 0.00 0.01 0.65 0.21 -0.15 11 6 0.00 -0.12 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 12 1 0.14 0.51 0.41 0.01 0.04 0.03 -0.00 -0.00 0.00 13 1 -0.01 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.14 0.51 -0.41 0.01 0.04 -0.03 0.00 0.00 0.00 15 1 0.00 -0.01 0.02 -0.00 0.00 -0.01 -0.65 -0.21 -0.15 16 1 -0.02 0.11 -0.08 -0.01 0.02 -0.01 0.04 -0.01 -0.03 17 1 0.01 0.00 0.03 -0.12 0.22 -0.42 0.02 0.01 -0.00 18 1 -0.03 0.01 0.02 0.41 0.22 -0.12 0.00 -0.00 0.01 19 1 0.02 -0.13 -0.00 -0.04 0.17 0.00 0.00 -0.00 0.00 20 1 0.14 -0.00 0.00 -0.16 -0.01 -0.00 0.00 0.00 0.00 43 44 45 A' A' A' Frequencies -- 2901.9732 2955.5777 3021.1224 Red. masses -- 1.0731 1.0612 1.0696 Frc consts -- 5.3247 5.4615 5.7516 IR Inten -- 60.2415 61.7074 24.1977 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 -0.07 0.01 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 3 6 -0.05 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 4 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.05 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 7 1 -0.03 -0.01 -0.00 0.01 0.00 0.00 -0.18 -0.06 -0.01 8 1 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 9 1 -0.04 0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.01 0.02 10 1 0.65 0.21 -0.14 -0.05 -0.02 0.01 -0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 -0.07 0.00 0.00 -0.00 0.00 0.00 12 1 -0.01 -0.01 0.02 -0.05 -0.08 0.13 -0.00 -0.00 0.00 13 1 0.08 0.00 0.00 0.96 0.10 0.00 0.01 0.00 -0.00 14 1 -0.01 -0.01 -0.02 -0.05 -0.08 -0.13 -0.00 -0.00 -0.00 15 1 0.65 0.21 0.14 -0.05 -0.02 -0.01 -0.00 0.00 0.00 16 1 -0.04 0.01 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.02 17 1 -0.03 -0.01 0.00 0.01 0.00 -0.00 -0.18 -0.06 0.01 18 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 19 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.89 0.21 0.00 20 1 0.00 0.01 -0.00 0.00 0.00 0.00 -0.04 -0.29 0.00 46 47 48 A" A' A" Frequencies -- 3040.7275 3044.5376 3070.7518 Red. masses -- 1.0663 1.0649 1.0825 Frc consts -- 5.8089 5.8157 6.0140 IR Inten -- 21.1779 40.6643 0.8489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.00 0.00 0.00 2 6 0.04 0.02 -0.02 -0.03 -0.02 0.02 0.01 0.00 -0.00 3 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.03 -0.02 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.03 0.02 -0.04 6 6 -0.04 -0.02 -0.02 -0.03 -0.02 -0.02 -0.01 -0.00 -0.00 7 1 0.61 0.20 0.03 0.56 0.18 0.03 0.08 0.03 0.00 8 1 -0.14 0.08 0.22 -0.14 0.09 0.23 -0.02 0.01 0.03 9 1 -0.05 0.03 -0.07 -0.05 0.04 -0.07 0.38 -0.27 0.52 10 1 0.01 0.01 -0.00 0.02 0.01 -0.00 0.03 0.02 -0.02 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 -0.01 0.01 13 1 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 1 -0.01 -0.01 -0.00 0.02 0.01 0.00 -0.03 -0.02 -0.02 16 1 0.05 -0.03 -0.07 -0.05 0.04 0.07 -0.38 0.27 0.52 17 1 -0.61 -0.20 0.03 0.56 0.18 -0.03 -0.08 -0.03 0.00 18 1 0.14 -0.08 0.22 -0.14 0.09 -0.23 0.02 -0.01 0.03 19 1 0.00 0.00 0.00 0.13 0.04 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.00 -0.03 -0.32 0.00 -0.00 -0.00 -0.00 49 50 51 A' A' A' Frequencies -- 3072.3448 3078.6330 3081.5049 Red. masses -- 1.0845 1.0943 1.0658 Frc consts -- 6.0313 6.1107 5.9631 IR Inten -- 15.8093 39.6471 0.9397 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 3 6 -0.03 0.02 0.04 -0.01 0.00 0.01 0.01 -0.00 -0.01 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.03 0.02 -0.04 -0.01 0.00 -0.01 0.01 -0.00 0.01 6 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.06 0.02 0.00 0.15 0.05 0.01 -0.01 -0.01 -0.00 8 1 -0.01 0.01 0.01 -0.07 0.04 0.11 0.00 0.00 0.00 9 1 0.37 -0.27 0.50 0.07 -0.05 0.09 -0.05 0.04 -0.07 10 1 0.02 0.02 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 -0.00 0.04 0.06 -0.00 12 1 -0.02 -0.05 0.08 -0.00 -0.01 0.02 -0.15 -0.34 0.57 13 1 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.20 -0.01 0.00 14 1 -0.02 -0.05 -0.08 -0.00 -0.01 -0.02 -0.15 -0.34 -0.57 15 1 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 16 1 0.37 -0.27 -0.50 0.07 -0.05 -0.09 -0.05 0.04 0.07 17 1 0.06 0.02 -0.00 0.15 0.05 -0.01 -0.01 -0.01 0.00 18 1 -0.01 0.01 -0.01 -0.07 0.04 -0.11 0.00 0.00 -0.00 19 1 -0.06 -0.01 -0.00 0.31 0.06 0.00 -0.00 -0.00 -0.00 20 1 -0.01 -0.19 -0.00 0.07 0.88 -0.00 -0.00 -0.00 -0.00 52 53 54 A" A' A" Frequencies -- 3093.3228 3095.1914 3148.8197 Red. masses -- 1.0984 1.1004 1.1088 Frc consts -- 6.1926 6.2113 6.4771 IR Inten -- 29.8743 30.5907 0.0848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 2 6 -0.05 0.01 -0.04 0.05 -0.01 0.04 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.05 -0.01 -0.04 0.05 -0.01 -0.04 0.00 0.00 0.00 7 1 -0.24 -0.09 -0.02 -0.27 -0.09 -0.02 -0.00 -0.00 -0.00 8 1 -0.31 0.21 0.54 -0.30 0.20 0.52 0.00 -0.00 -0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 10 1 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.16 -0.36 0.58 13 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.16 0.36 0.58 15 1 0.02 0.01 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 17 1 0.24 0.09 -0.02 -0.27 -0.09 0.02 0.00 0.00 -0.00 18 1 0.31 -0.21 0.54 -0.30 0.20 -0.52 -0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 -0.15 -0.03 0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 -0.00 -0.00 -0.04 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 97.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 419.621622 802.805611 1127.879645 X -0.262189 0.000000 0.965017 Y 0.965017 -0.000000 0.262189 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20641 0.10789 0.07679 Rotational constants (GHZ): 4.30088 2.24804 1.60012 Zero-point vibrational energy 480253.7 (Joules/Mol) 114.78339 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 147.05 193.34 320.19 426.57 508.39 (Kelvin) 571.17 640.28 640.66 869.98 884.29 1032.37 1151.25 1235.05 1237.17 1286.04 1297.10 1386.09 1437.72 1493.19 1502.51 1563.65 1593.42 1704.66 1707.12 1784.61 1791.97 1857.39 1877.64 1939.23 1950.87 1956.66 1958.63 1981.87 1995.41 2012.07 2069.53 2089.90 2142.62 2149.64 2151.06 2165.66 4152.78 4175.29 4252.42 4346.72 4374.93 4380.41 4418.13 4420.42 4429.47 4433.60 4450.60 4453.29 4530.45 Zero-point correction= 0.182919 (Hartree/Particle) Thermal correction to Energy= 0.190408 Thermal correction to Enthalpy= 0.191353 Thermal correction to Gibbs Free Energy= 0.151742 Sum of electronic and zero-point Energies= -274.273678 Sum of electronic and thermal Energies= -274.266188 Sum of electronic and thermal Enthalpies= -274.265244 Sum of electronic and thermal Free Energies= -274.304855 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.483 29.120 83.368 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.630 Rotational 0.889 2.981 27.432 Vibrational 117.706 23.159 16.306 Vibration 1 0.604 1.947 3.412 Vibration 2 0.613 1.919 2.882 Vibration 3 0.648 1.807 1.938 Vibration 4 0.690 1.680 1.437 Vibration 5 0.730 1.568 1.151 Vibration 6 0.763 1.477 0.974 Vibration 7 0.804 1.372 0.811 Vibration 8 0.805 1.371 0.810 Vibration 9 0.963 1.022 0.442 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.159853D-69 -69.796279 -160.711872 Total V=0 0.219044D+15 14.340531 33.020293 Vib (Bot) 0.192626D-82 -82.715285 -190.458982 Vib (Bot) 1 0.200717D+01 0.302584 0.696725 Vib (Bot) 2 0.151542D+01 0.180534 0.415695 Vib (Bot) 3 0.887890D+00 -0.051641 -0.118907 Vib (Bot) 4 0.642708D+00 -0.191986 -0.442065 Vib (Bot) 5 0.521009D+00 -0.283155 -0.651988 Vib (Bot) 6 0.449966D+00 -0.346820 -0.798583 Vib (Bot) 7 0.386907D+00 -0.412393 -0.949571 Vib (Bot) 8 0.386594D+00 -0.412744 -0.950379 Vib (Bot) 9 0.245759D+00 -0.609490 -1.403403 Vib (Bot) 10 0.239293D+00 -0.621070 -1.430067 Vib (V=0) 0.263952D+02 1.421526 3.273184 Vib (V=0) 1 0.256851D+01 0.409681 0.943325 Vib (V=0) 2 0.209578D+01 0.321345 0.739925 Vib (V=0) 3 0.151899D+01 0.181556 0.418048 Vib (V=0) 4 0.131429D+01 0.118692 0.273299 Vib (V=0) 5 0.122212D+01 0.087112 0.200583 Vib (V=0) 6 0.117266D+01 0.069172 0.159273 Vib (V=0) 7 0.113222D+01 0.053929 0.124177 Vib (V=0) 8 0.113202D+01 0.053856 0.124008 Vib (V=0) 9 0.105713D+01 0.024130 0.055561 Vib (V=0) 10 0.105431D+01 0.022969 0.052888 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.376092D+08 7.575294 17.442760 Rotational 0.220654D+06 5.343711 12.304350 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025218 -0.000008632 0.000005096 2 6 -0.000002059 -0.000019510 -0.000026435 3 6 0.000022846 -0.000002093 0.000022297 4 6 -0.000002199 0.000034492 0.000018562 5 6 0.000030594 0.000008961 0.000002676 6 6 -0.000009903 -0.000030699 -0.000006573 7 1 -0.000007757 -0.000017991 -0.000014145 8 1 0.000011033 -0.000012485 -0.000007432 9 1 -0.000008111 0.000003741 0.000004050 10 1 -0.000003423 0.000004742 0.000000853 11 6 -0.000018659 -0.000007032 -0.000011330 12 1 -0.000015725 0.000040895 0.000016415 13 1 -0.000032555 0.000035087 0.000006910 14 1 -0.000015946 0.000040580 0.000016976 15 1 -0.000003673 0.000004385 0.000001486 16 1 -0.000005353 0.000007676 -0.000002935 17 1 -0.000008265 -0.000018715 -0.000012860 18 1 0.000008484 -0.000016122 -0.000000976 19 1 0.000023061 -0.000015841 0.000000183 20 1 0.000012393 -0.000031441 -0.000012818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040895 RMS 0.000017281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021783 RMS 0.000004694 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 --- 0.00169 0.00213 0.00308 0.00441 0.01156 Eigenvalues --- 0.01299 0.02488 0.02843 0.02897 0.03643 Eigenvalues --- 0.03841 0.03883 0.04030 0.04171 0.04211 Eigenvalues --- 0.05243 0.05366 0.05645 0.06782 0.06873 Eigenvalues --- 0.07098 0.07359 0.07850 0.08192 0.09230 Eigenvalues --- 0.10302 0.10862 0.11521 0.12441 0.14954 Eigenvalues --- 0.17540 0.18676 0.19517 0.21659 0.24148 Eigenvalues --- 0.25614 0.25721 0.27676 0.29230 0.29512 Eigenvalues --- 0.30735 0.31642 0.31892 0.32539 0.32858 Eigenvalues --- 0.33000 0.33612 0.33677 0.33710 0.33979 Eigenvalues --- 0.34136 0.34335 0.34609 0.36865 Angle between quadratic step and forces= 67.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00104243 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 4.40D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88888 -0.00001 0.00000 -0.00006 -0.00006 2.88881 R2 2.88888 -0.00001 0.00000 -0.00006 -0.00006 2.88881 R3 2.06922 -0.00000 0.00000 -0.00001 -0.00001 2.06921 R4 2.06287 0.00000 0.00000 0.00002 0.00002 2.06289 R5 2.90082 0.00001 0.00000 0.00016 0.00016 2.90098 R6 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R7 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R8 2.76082 0.00000 0.00000 0.00005 0.00005 2.76087 R9 2.10014 -0.00000 0.00000 -0.00003 -0.00003 2.10011 R10 2.06473 -0.00000 0.00000 -0.00007 -0.00007 2.06467 R11 2.76082 0.00000 0.00000 0.00005 0.00005 2.76087 R12 2.75515 -0.00002 0.00000 -0.00018 -0.00018 2.75497 R13 2.90082 0.00001 0.00000 0.00016 0.00016 2.90098 R14 2.06473 -0.00000 0.00000 -0.00007 -0.00007 2.06467 R15 2.10014 -0.00000 0.00000 -0.00003 -0.00003 2.10011 R16 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R17 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R18 2.05853 -0.00000 0.00000 -0.00002 -0.00002 2.05852 R19 2.09036 0.00001 0.00000 0.00012 0.00012 2.09048 R20 2.05853 -0.00000 0.00000 -0.00002 -0.00002 2.05852 A1 1.93637 0.00000 0.00000 0.00009 0.00009 1.93646 A2 1.91701 -0.00000 0.00000 0.00000 0.00000 1.91701 A3 1.91412 -0.00000 0.00000 -0.00004 -0.00004 1.91409 A4 1.91701 -0.00000 0.00000 0.00000 0.00000 1.91701 A5 1.91412 -0.00000 0.00000 -0.00004 -0.00004 1.91409 A6 1.86382 0.00000 0.00000 -0.00002 -0.00002 1.86379 A7 1.95358 0.00000 0.00000 0.00000 0.00000 1.95359 A8 1.91931 -0.00000 0.00000 0.00004 0.00004 1.91935 A9 1.93849 0.00000 0.00000 0.00005 0.00005 1.93855 A10 1.89052 0.00000 0.00000 -0.00004 -0.00004 1.89049 A11 1.89414 -0.00000 0.00000 -0.00005 -0.00005 1.89409 A12 1.86498 -0.00000 0.00000 -0.00002 -0.00002 1.86496 A13 2.03777 -0.00001 0.00000 -0.00024 -0.00024 2.03754 A14 1.91626 -0.00001 0.00000 -0.00032 -0.00032 1.91594 A15 1.99003 0.00000 0.00000 -0.00002 -0.00002 1.99000 A16 1.75254 0.00001 0.00000 0.00016 0.00016 1.75270 A17 1.92857 0.00000 0.00000 0.00015 0.00015 1.92872 A18 1.80911 0.00000 0.00000 0.00034 0.00034 1.80945 A19 2.10347 0.00000 0.00000 -0.00014 -0.00014 2.10334 A20 2.08938 -0.00000 0.00000 0.00007 0.00007 2.08945 A21 2.08938 -0.00000 0.00000 0.00007 0.00007 2.08945 A22 2.03777 -0.00001 0.00000 -0.00024 -0.00024 2.03754 A23 1.92857 0.00000 0.00000 0.00015 0.00015 1.92872 A24 1.75254 0.00001 0.00000 0.00016 0.00016 1.75270 A25 1.99003 0.00000 0.00000 -0.00002 -0.00002 1.99000 A26 1.91626 -0.00001 0.00000 -0.00032 -0.00032 1.91594 A27 1.80911 0.00000 0.00000 0.00034 0.00034 1.80945 A28 1.95358 0.00000 0.00000 0.00000 0.00000 1.95359 A29 1.91931 -0.00000 0.00000 0.00004 0.00004 1.91935 A30 1.93849 0.00000 0.00000 0.00005 0.00005 1.93855 A31 1.89052 0.00000 0.00000 -0.00004 -0.00004 1.89049 A32 1.89414 -0.00000 0.00000 -0.00005 -0.00005 1.89409 A33 1.86498 -0.00000 0.00000 -0.00002 -0.00002 1.86496 A34 1.97595 0.00001 0.00000 0.00014 0.00014 1.97609 A35 1.80558 -0.00001 0.00000 -0.00034 -0.00034 1.80524 A36 1.97595 0.00001 0.00000 0.00014 0.00014 1.97609 A37 1.86010 -0.00000 0.00000 -0.00011 -0.00011 1.85998 A38 1.97012 0.00000 0.00000 0.00019 0.00019 1.97031 A39 1.86010 -0.00000 0.00000 -0.00011 -0.00011 1.85998 D1 -0.95940 -0.00000 0.00000 0.00013 0.00013 -0.95926 D2 1.14287 -0.00000 0.00000 0.00011 0.00011 1.14299 D3 -3.07958 -0.00000 0.00000 0.00015 0.00015 -3.07943 D4 1.16336 0.00000 0.00000 0.00019 0.00019 1.16355 D5 -3.01756 0.00000 0.00000 0.00018 0.00018 -3.01738 D6 -0.95683 0.00000 0.00000 0.00021 0.00021 -0.95661 D7 -3.07660 -0.00000 0.00000 0.00014 0.00014 -3.07645 D8 -0.97433 -0.00000 0.00000 0.00013 0.00013 -0.97420 D9 1.08640 -0.00000 0.00000 0.00016 0.00016 1.08657 D10 0.95940 0.00000 0.00000 -0.00013 -0.00013 0.95926 D11 -1.14287 0.00000 0.00000 -0.00011 -0.00011 -1.14299 D12 3.07958 0.00000 0.00000 -0.00015 -0.00015 3.07943 D13 -1.16336 -0.00000 0.00000 -0.00019 -0.00019 -1.16355 D14 3.01756 -0.00000 0.00000 -0.00018 -0.00018 3.01738 D15 0.95683 -0.00000 0.00000 -0.00021 -0.00021 0.95661 D16 3.07660 0.00000 0.00000 -0.00014 -0.00014 3.07645 D17 0.97433 0.00000 0.00000 -0.00013 -0.00013 0.97420 D18 -1.08640 0.00000 0.00000 -0.00016 -0.00016 -1.08657 D19 0.70493 -0.00000 0.00000 0.00068 0.00068 0.70561 D20 -1.27365 -0.00000 0.00000 0.00084 0.00084 -1.27281 D21 2.98864 -0.00000 0.00000 0.00064 0.00064 2.98928 D22 -1.41402 0.00000 0.00000 0.00065 0.00065 -1.41337 D23 2.89059 -0.00000 0.00000 0.00081 0.00081 2.89140 D24 0.86969 -0.00000 0.00000 0.00061 0.00061 0.87030 D25 2.85046 0.00000 0.00000 0.00072 0.00072 2.85118 D26 0.87189 0.00000 0.00000 0.00088 0.00088 0.87276 D27 -1.14901 0.00000 0.00000 0.00067 0.00067 -1.14834 D28 -0.46051 -0.00000 0.00000 -0.00161 -0.00161 -0.46212 D29 2.72807 -0.00000 0.00000 -0.00181 -0.00181 2.72627 D30 1.60893 -0.00001 0.00000 -0.00200 -0.00200 1.60693 D31 -1.48567 -0.00001 0.00000 -0.00220 -0.00220 -1.48787 D32 -2.77250 -0.00000 0.00000 -0.00150 -0.00150 -2.77400 D33 0.41608 -0.00000 0.00000 -0.00169 -0.00169 0.41438 D34 0.46051 0.00000 0.00000 0.00161 0.00161 0.46212 D35 2.77250 0.00000 0.00000 0.00150 0.00150 2.77400 D36 -1.60893 0.00001 0.00000 0.00200 0.00200 -1.60693 D37 -2.72807 0.00000 0.00000 0.00181 0.00181 -2.72627 D38 -0.41608 0.00000 0.00000 0.00169 0.00169 -0.41438 D39 1.48567 0.00001 0.00000 0.00220 0.00220 1.48787 D40 2.68291 0.00001 0.00000 0.00036 0.00036 2.68327 D41 -1.59410 -0.00000 0.00000 0.00009 0.00009 -1.59400 D42 0.41208 -0.00001 0.00000 -0.00017 -0.00017 0.41191 D43 -0.41208 0.00001 0.00000 0.00017 0.00017 -0.41191 D44 1.59410 0.00000 0.00000 -0.00009 -0.00009 1.59400 D45 -2.68291 -0.00001 0.00000 -0.00036 -0.00036 -2.68327 D46 -0.70493 0.00000 0.00000 -0.00068 -0.00068 -0.70561 D47 1.41402 -0.00000 0.00000 -0.00065 -0.00065 1.41337 D48 -2.85046 -0.00000 0.00000 -0.00072 -0.00072 -2.85118 D49 -2.98864 0.00000 0.00000 -0.00064 -0.00064 -2.98928 D50 -0.86969 0.00000 0.00000 -0.00061 -0.00061 -0.87030 D51 1.14901 -0.00000 0.00000 -0.00067 -0.00067 1.14834 D52 1.27365 0.00000 0.00000 -0.00084 -0.00084 1.27281 D53 -2.89059 0.00000 0.00000 -0.00081 -0.00081 -2.89140 D54 -0.87189 -0.00000 0.00000 -0.00088 -0.00088 -0.87276 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003544 0.001800 NO RMS Displacement 0.001042 0.001200 YES Predicted change in Energy=-6.904932D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5287 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5287 -DE/DX = 0.0 ! ! R3 R(1,19) 1.095 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5351 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0904 -DE/DX = 0.0 ! ! R8 R(3,4) 1.461 -DE/DX = 0.0 ! ! R9 R(3,15) 1.1113 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0926 -DE/DX = 0.0 ! ! R11 R(4,5) 1.461 -DE/DX = 0.0 ! ! R12 R(4,11) 1.4579 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5351 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0926 -DE/DX = 0.0 ! ! R15 R(5,10) 1.1113 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0904 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R19 R(11,13) 1.1062 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9512 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.8366 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.6691 -DE/DX = 0.0 ! ! A4 A(6,1,19) 109.8366 -DE/DX = 0.0 ! ! A5 A(6,1,20) 109.6691 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.7875 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9322 -DE/DX = 0.0 ! ! A8 A(1,2,17) 109.9707 -DE/DX = 0.0 ! ! A9 A(1,2,18) 111.0705 -DE/DX = 0.0 ! ! A10 A(3,2,17) 108.3169 -DE/DX = 0.0 ! ! A11 A(3,2,18) 108.5234 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.8545 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7423 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.7753 -DE/DX = 0.0 ! ! A15 A(2,3,16) 114.0188 -DE/DX = 0.0 ! ! A16 A(4,3,15) 100.4223 -DE/DX = 0.0 ! ! A17 A(4,3,16) 110.5073 -DE/DX = 0.0 ! ! A18 A(15,3,16) 103.6738 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.5124 -DE/DX = 0.0 ! ! A20 A(3,4,11) 119.7168 -DE/DX = 0.0 ! ! A21 A(5,4,11) 119.7168 -DE/DX = 0.0 ! ! A22 A(4,5,6) 116.7423 -DE/DX = 0.0 ! ! A23 A(4,5,9) 110.5073 -DE/DX = 0.0 ! ! A24 A(4,5,10) 100.4223 -DE/DX = 0.0 ! ! A25 A(6,5,9) 114.0188 -DE/DX = 0.0 ! ! A26 A(6,5,10) 109.7753 -DE/DX = 0.0 ! ! A27 A(9,5,10) 103.6738 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.9322 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.9707 -DE/DX = 0.0 ! ! A30 A(1,6,8) 111.0705 -DE/DX = 0.0 ! ! A31 A(5,6,7) 108.3169 -DE/DX = 0.0 ! ! A32 A(5,6,8) 108.5234 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.8545 -DE/DX = 0.0 ! ! A34 A(4,11,12) 113.2217 -DE/DX = 0.0 ! ! A35 A(4,11,13) 103.4327 -DE/DX = 0.0 ! ! A36 A(4,11,14) 113.2217 -DE/DX = 0.0 ! ! A37 A(12,11,13) 106.5692 -DE/DX = 0.0 ! ! A38 A(12,11,14) 112.8903 -DE/DX = 0.0 ! ! A39 A(13,11,14) 106.5692 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.9617 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 65.4884 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -176.4382 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 66.6665 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -172.8834 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -54.81 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -176.2678 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -55.8177 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 62.2557 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.9617 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -65.4884 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 176.4382 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -66.6665 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 172.8834 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 54.81 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 176.2678 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) 55.8177 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) -62.2557 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 40.4283 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -72.9266 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 171.2729 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -80.98 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 165.6651 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 49.8646 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 163.3606 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) 50.0057 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -65.7948 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -26.4775 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 156.2035 -DE/DX = 0.0 ! ! D30 D(15,3,4,5) 92.0703 -DE/DX = 0.0 ! ! D31 D(15,3,4,11) -85.2487 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -158.9387 -DE/DX = 0.0 ! ! D33 D(16,3,4,11) 23.7423 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 26.4775 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 158.9387 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) -92.0703 -DE/DX = 0.0 ! ! D37 D(11,4,5,6) -156.2035 -DE/DX = 0.0 ! ! D38 D(11,4,5,9) -23.7423 -DE/DX = 0.0 ! ! D39 D(11,4,5,10) 85.2487 -DE/DX = 0.0 ! ! D40 D(3,4,11,12) 153.74 -DE/DX = 0.0 ! ! D41 D(3,4,11,13) -91.3297 -DE/DX = 0.0 ! ! D42 D(3,4,11,14) 23.6005 -DE/DX = 0.0 ! ! D43 D(5,4,11,12) -23.6005 -DE/DX = 0.0 ! ! D44 D(5,4,11,13) 91.3297 -DE/DX = 0.0 ! ! D45 D(5,4,11,14) -153.74 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -40.4283 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) 80.98 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) -163.3606 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) -171.2729 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -49.8646 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) 65.7948 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 72.9266 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) -165.6651 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -50.0057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.157451D+01 0.400201D+01 0.133493D+02 x 0.140309D+01 0.356629D+01 0.118959D+02 y 0.221919D+00 0.564061D+00 0.188150D+01 z 0.679107D+00 0.172612D+01 0.575770D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.992848D+02 0.147125D+02 0.163699D+02 aniso 0.254564D+02 0.377224D+01 0.419719D+01 xx 0.103741D+03 0.153728D+02 0.171046D+02 yx 0.103208D+02 0.152938D+01 0.170167D+01 yy 0.901374D+02 0.133570D+02 0.148617D+02 zx 0.584414D+01 0.866012D+00 0.963569D+00 zy -0.354494D+01 -0.525306D+00 -0.584482D+00 zz 0.103976D+03 0.154076D+02 0.171433D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00000000 6 -2.57434926 -0.40717098 1.24600833 6 -2.34190119 -0.79600817 4.11123612 6 -0.51812402 0.79658316 5.43774102 6 1.67710693 1.81808761 4.11123612 6 1.41589767 2.18821757 1.24600833 1 0.41096138 3.96166357 0.90929138 1 3.29944410 2.40643233 0.43966396 1 2.42123287 3.46652932 5.10725104 1 3.09245074 0.31821505 4.50845705 6 -0.83208961 1.27928553 8.13204988 1 0.93886808 1.70264355 9.09227863 1 -1.97151130 3.03107484 8.18270406 1 -1.93707416 -0.16796438 9.09227863 1 -1.54462847 -2.69789460 4.50845705 1 -4.15047561 -0.80792719 5.10725104 1 -3.78809094 1.23046108 0.90929138 1 -3.53745161 -2.04051072 0.43966396 1 1.12590777 -1.73101250 0.13259057 1 -0.25521572 0.39237815 -2.00906578 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.157451D+01 0.400201D+01 0.133493D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.157451D+01 0.400201D+01 0.133493D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.992848D+02 0.147125D+02 0.163699D+02 aniso 0.254564D+02 0.377224D+01 0.419719D+01 xx 0.978250D+02 0.144962D+02 0.161292D+02 yx 0.897869D+01 0.133050D+01 0.148039D+01 yy 0.898609D+02 0.133160D+02 0.148161D+02 zx -0.302078D+01 -0.447633D+00 -0.498059D+00 zy 0.464426D+01 0.688208D+00 0.765735D+00 zz 0.110168D+03 0.163253D+02 0.181643D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\31- Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H13(+1) 4-methylcyclohexylium Cs\\1,1\C,0.000000000 2,0.0000000003,-0.0000000006\C,0.,0.,1.528726845\C,1.4239531206,0.,2.1 020761195\C,2.4051857375,0.8453144374,1.4260298233\C,2.2493847174,1.17 74946097,0.0118887708\C,0.8195245674,1.1690681146,-0.5465025132\H,0.34 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0.00003144,0.00001282\\\@ The archive entry for this job was punched. MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 1 hours 4 minutes 3.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 21.2 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 31 21:25:51 2021.