Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557324/Gau-14397.inp" -scrdir="/scratch/webmo-13362/557324/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14398. 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 29-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; ------------------------- C7H12 3-methylcyclohexene ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 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 6 A7 1 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 C 3 B11 4 A10 5 D9 0 H 12 B12 3 A11 4 D10 0 H 12 B13 3 A12 4 D11 0 H 12 B14 3 A13 4 D12 0 H 2 B15 1 A14 6 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53375 B2 1.53794 B3 1.50977 B4 1.34118 B5 1.53464 B6 1.11579 B7 1.11543 B8 1.10395 B9 1.1035 B10 1.11741 B11 1.53684 B12 1.11465 B13 1.11429 B14 1.11442 B15 1.11588 B16 1.11636 B17 1.1165 B18 1.11666 A1 110.11962 A2 111.06247 A3 123.4185 A4 109.98062 A5 109.35661 A6 110.41061 A7 117.28477 A8 119.11351 A9 106.60854 A10 111.02708 A11 111.5016 A12 111.14975 A13 111.02875 A14 109.00668 A15 110.35016 A16 109.08182 A17 110.69081 D1 47.63008 D2 -17.15245 D3 -63.51751 D4 167.36711 D5 -74.27835 D6 165.89797 D7 179.86426 D8 101.49587 D9 -140.957 D10 -59.94326 D11 60.36782 D12 -179.5876 D13 57.41502 D14 174.93825 D15 57.16788 D16 174.76174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 estimate D2E/DX2 ! ! R2 R(1,6) 1.5346 estimate D2E/DX2 ! ! R3 R(1,18) 1.1165 estimate D2E/DX2 ! ! R4 R(1,19) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5379 estimate D2E/DX2 ! ! R6 R(2,16) 1.1159 estimate D2E/DX2 ! ! R7 R(2,17) 1.1164 estimate D2E/DX2 ! ! R8 R(3,4) 1.5098 estimate D2E/DX2 ! ! R9 R(3,11) 1.1174 estimate D2E/DX2 ! ! R10 R(3,12) 1.5368 estimate D2E/DX2 ! ! R11 R(4,5) 1.3412 estimate D2E/DX2 ! ! R12 R(4,10) 1.1035 estimate D2E/DX2 ! ! R13 R(5,6) 1.5056 estimate D2E/DX2 ! ! R14 R(5,9) 1.1039 estimate D2E/DX2 ! ! R15 R(6,7) 1.1158 estimate D2E/DX2 ! ! R16 R(6,8) 1.1154 estimate D2E/DX2 ! ! R17 R(12,13) 1.1146 estimate D2E/DX2 ! ! R18 R(12,14) 1.1143 estimate D2E/DX2 ! ! R19 R(12,15) 1.1144 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.9806 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.0818 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.6908 estimate D2E/DX2 ! ! A4 A(6,1,18) 109.971 estimate D2E/DX2 ! ! A5 A(6,1,19) 109.9701 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.098 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.1196 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.0067 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.3502 estimate D2E/DX2 ! ! A10 A(3,2,16) 110.1402 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.9348 estimate D2E/DX2 ! ! A12 A(16,2,17) 107.2407 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.0625 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.0269 estimate D2E/DX2 ! ! A15 A(2,3,12) 110.8343 estimate D2E/DX2 ! ! A16 A(4,3,11) 106.6085 estimate D2E/DX2 ! ! A17 A(4,3,12) 111.0271 estimate D2E/DX2 ! ! A18 A(11,3,12) 108.1264 estimate D2E/DX2 ! ! A19 A(3,4,5) 123.4185 estimate D2E/DX2 ! ! A20 A(3,4,10) 117.4617 estimate D2E/DX2 ! ! A21 A(5,4,10) 119.1135 estimate D2E/DX2 ! ! A22 A(4,5,6) 123.34 estimate D2E/DX2 ! ! A23 A(4,5,9) 119.361 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.2848 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.8516 estimate D2E/DX2 ! ! A26 A(1,6,7) 109.3566 estimate D2E/DX2 ! ! A27 A(1,6,8) 110.4106 estimate D2E/DX2 ! ! A28 A(5,6,7) 109.4618 estimate D2E/DX2 ! ! A29 A(5,6,8) 107.942 estimate D2E/DX2 ! ! A30 A(7,6,8) 107.7196 estimate D2E/DX2 ! ! A31 A(3,12,13) 111.5016 estimate D2E/DX2 ! ! A32 A(3,12,14) 111.1497 estimate D2E/DX2 ! ! A33 A(3,12,15) 111.0287 estimate D2E/DX2 ! ! A34 A(13,12,14) 107.8 estimate D2E/DX2 ! ! A35 A(13,12,15) 107.3388 estimate D2E/DX2 ! ! A36 A(14,12,15) 107.8412 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -63.5175 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 57.415 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 174.9382 estimate D2E/DX2 ! ! D4 D(18,1,2,3) 57.1679 estimate D2E/DX2 ! ! D5 D(18,1,2,16) 178.1004 estimate D2E/DX2 ! ! D6 D(18,1,2,17) -64.3764 estimate D2E/DX2 ! ! D7 D(19,1,2,3) 174.7617 estimate D2E/DX2 ! ! D8 D(19,1,2,16) -64.3057 estimate D2E/DX2 ! ! D9 D(19,1,2,17) 53.2175 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 45.9439 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 167.3671 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -74.2784 estimate D2E/DX2 ! ! D13 D(18,1,6,5) -74.2044 estimate D2E/DX2 ! ! D14 D(18,1,6,7) 47.2188 estimate D2E/DX2 ! ! D15 D(18,1,6,8) 165.5734 estimate D2E/DX2 ! ! D16 D(19,1,6,5) 168.0931 estimate D2E/DX2 ! ! D17 D(19,1,6,7) -70.4837 estimate D2E/DX2 ! ! D18 D(19,1,6,8) 47.8709 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 47.6301 estimate D2E/DX2 ! ! D20 D(1,2,3,11) -69.551 estimate D2E/DX2 ! ! D21 D(1,2,3,12) 171.5445 estimate D2E/DX2 ! ! D22 D(16,2,3,4) -72.6207 estimate D2E/DX2 ! ! D23 D(16,2,3,11) 170.1982 estimate D2E/DX2 ! ! D24 D(16,2,3,12) 51.2937 estimate D2E/DX2 ! ! D25 D(17,2,3,4) 169.4213 estimate D2E/DX2 ! ! D26 D(17,2,3,11) 52.2402 estimate D2E/DX2 ! ! D27 D(17,2,3,12) -66.6642 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -17.1524 estimate D2E/DX2 ! ! D29 D(2,3,4,10) 163.773 estimate D2E/DX2 ! ! D30 D(11,3,4,5) 101.4959 estimate D2E/DX2 ! ! D31 D(11,3,4,10) -77.5787 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -140.957 estimate D2E/DX2 ! ! D33 D(12,3,4,10) 39.9684 estimate D2E/DX2 ! ! D34 D(2,3,12,13) 176.1221 estimate D2E/DX2 ! ! D35 D(2,3,12,14) -63.5668 estimate D2E/DX2 ! ! D36 D(2,3,12,15) 56.4777 estimate D2E/DX2 ! ! D37 D(4,3,12,13) -59.9433 estimate D2E/DX2 ! ! D38 D(4,3,12,14) 60.3678 estimate D2E/DX2 ! ! D39 D(4,3,12,15) -179.5876 estimate D2E/DX2 ! ! D40 D(11,3,12,13) 56.6755 estimate D2E/DX2 ! ! D41 D(11,3,12,14) 176.9866 estimate D2E/DX2 ! ! D42 D(11,3,12,15) -62.9688 estimate D2E/DX2 ! ! D43 D(3,4,5,6) 0.8042 estimate D2E/DX2 ! ! D44 D(3,4,5,9) 179.3922 estimate D2E/DX2 ! ! D45 D(10,4,5,6) 179.8643 estimate D2E/DX2 ! ! D46 D(10,4,5,9) -1.5477 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -15.4867 estimate D2E/DX2 ! ! D48 D(4,5,6,7) -136.8492 estimate D2E/DX2 ! ! D49 D(4,5,6,8) 106.168 estimate D2E/DX2 ! ! D50 D(9,5,6,1) 165.898 estimate D2E/DX2 ! ! D51 D(9,5,6,7) 44.5355 estimate D2E/DX2 ! ! D52 D(9,5,6,8) -72.4474 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= 114 maximum allowed number of steps= 114. 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 1.533749 3 6 0 1.444092 0.000000 2.062772 4 6 0 2.280176 1.040912 1.357873 5 6 0 1.924967 1.611702 0.197359 6 6 0 0.643143 1.290933 -0.524391 7 1 0 0.847682 1.185184 -1.616163 8 1 0 -0.051375 2.153527 -0.391097 9 1 0 2.583197 2.373957 -0.254742 10 1 0 3.237929 1.326533 1.825690 11 1 0 1.913104 -0.989797 1.841537 12 6 0 1.468633 0.211203 3.584833 13 1 0 2.504856 0.143860 3.989987 14 1 0 1.060154 1.211121 3.858619 15 1 0 0.857506 -0.561555 4.105692 16 1 0 -0.542321 0.904985 1.897166 17 1 0 -0.547579 -0.892022 1.921970 18 1 0 0.572082 -0.886605 -0.365004 19 1 0 -1.040272 -0.095373 -0.394543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533749 0.000000 3 C 2.518021 1.537943 0.000000 4 C 2.850705 2.512694 1.509774 0.000000 5 C 2.518340 2.844120 2.511691 1.341181 0.000000 6 C 1.534642 2.513181 3.000240 2.507051 1.505619 7 H 2.176054 3.470615 3.910873 3.304201 2.152051 8 H 2.189355 2.888832 3.591041 3.119766 2.132084 9 H 3.517595 3.937928 3.507721 2.114086 1.103945 10 H 3.946773 3.511282 2.243601 1.103505 2.111078 11 H 2.833888 2.175867 1.117415 2.119540 3.077541 12 C 3.879758 2.531490 1.536841 2.511249 3.693862 13 H 4.713279 3.511140 2.204557 2.789840 4.107902 14 H 4.180871 2.827678 2.199838 2.787679 3.783277 15 H 4.231710 2.768674 2.198397 3.484595 4.597563 16 H 2.170794 1.115877 2.189123 2.876770 3.078360 17 H 2.188496 1.116361 2.186843 3.471403 3.918725 18 H 1.116501 2.172236 2.727741 3.098582 2.896220 19 H 1.116659 2.193073 3.495649 3.922688 3.472333 6 7 8 9 10 6 C 0.000000 7 H 1.115789 0.000000 8 H 1.115433 1.801881 0.000000 9 H 2.238183 2.505726 2.647291 0.000000 10 H 3.501009 4.192805 4.051862 2.419498 0.000000 11 H 3.523088 4.221535 4.327161 4.019733 2.668482 12 C 4.328161 5.327719 4.678790 4.545558 2.732939 13 H 5.016110 5.937971 5.455912 4.795539 2.572993 14 H 4.403526 5.478964 4.492628 4.537795 2.981413 15 H 4.991526 5.982543 5.330933 5.532506 3.798644 16 H 2.723640 3.788680 2.652552 4.069084 3.804353 17 H 3.488237 4.333581 3.856406 5.020603 4.388773 18 H 2.184520 2.435912 3.103511 3.832494 4.099252 19 H 2.184626 2.587770 2.456721 4.387102 5.025361 11 12 13 14 15 11 H 0.000000 12 C 2.163109 0.000000 13 H 2.500237 1.114649 0.000000 14 H 3.104865 1.114294 1.800964 0.000000 15 H 2.534577 1.114417 1.795762 1.801248 0.000000 16 H 3.102000 2.715418 3.774189 2.551263 2.997973 17 H 2.463938 2.836782 3.829766 3.280034 2.617654 18 H 2.584146 4.196452 4.874774 4.741061 4.491575 19 H 3.810837 4.714237 5.643516 4.920173 4.906221 16 17 18 19 16 H 0.000000 17 H 1.797186 0.000000 18 H 3.093396 2.546355 0.000000 19 H 2.549628 2.498726 1.796276 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254252 -1.143726 -0.275917 2 6 0 0.202005 -1.223843 0.198722 3 6 0 1.013733 -0.055254 -0.385030 4 6 0 0.284910 1.254722 -0.205597 5 6 0 -1.023968 1.339468 0.074442 6 6 0 -1.910360 0.136449 0.258686 7 1 0 -2.878895 0.303928 -0.269403 8 1 0 -2.130419 0.035300 1.347508 9 1 0 -1.486976 2.333489 0.201882 10 1 0 0.868819 2.182954 -0.328720 11 1 0 1.131141 -0.207259 -1.485814 12 6 0 2.415721 0.003369 0.241765 13 1 0 3.037883 0.803006 -0.222926 14 1 0 2.358857 0.208416 1.335553 15 1 0 2.956514 -0.961084 0.102845 16 1 0 0.223335 -1.187297 1.313796 17 1 0 0.657828 -2.195248 -0.109273 18 1 0 -1.274926 -1.145286 -1.392225 19 1 0 -1.829896 -2.038028 0.064355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4630435 2.2912845 1.6644586 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.5514423740 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 19. 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 -1.254252 -1.143726 -0.275917 2 C 2 1.9255 1.100 0.202005 -1.223843 0.198722 3 C 3 1.9255 1.100 1.013733 -0.055254 -0.385030 4 C 4 1.9255 1.100 0.284910 1.254722 -0.205597 5 C 5 1.9255 1.100 -1.023968 1.339468 0.074442 6 C 6 1.9255 1.100 -1.910360 0.136449 0.258686 7 H 7 1.4430 1.100 -2.878895 0.303928 -0.269403 8 H 8 1.4430 1.100 -2.130419 0.035300 1.347508 9 H 9 1.4430 1.100 -1.486976 2.333489 0.201882 10 H 10 1.4430 1.100 0.868819 2.182954 -0.328720 11 H 11 1.4430 1.100 1.131141 -0.207259 -1.485814 12 C 12 1.9255 1.100 2.415721 0.003369 0.241765 13 H 13 1.4430 1.100 3.037883 0.803006 -0.222926 14 H 14 1.4430 1.100 2.358857 0.208416 1.335553 15 H 15 1.4430 1.100 2.956514 -0.961084 0.102845 16 H 16 1.4430 1.100 0.223335 -1.187297 1.313796 17 H 17 1.4430 1.100 0.657828 -2.195248 -0.109273 18 H 18 1.4430 1.100 -1.274926 -1.145286 -1.392225 19 H 19 1.4430 1.100 -1.829896 -2.038028 0.064355 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 1.20D-05 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 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. 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= 5516208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 864. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1354 495. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 864. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 942 90. Error on total polarization charges = 0.01584 SCF Done: E(RB3LYP) = -274.042487019 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0061 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17688 -10.17106 -10.16783 -10.16710 -10.16584 Alpha occ. eigenvalues -- -10.16554 -10.16293 -0.83803 -0.76305 -0.73929 Alpha occ. eigenvalues -- -0.67310 -0.59779 -0.59022 -0.51298 -0.48722 Alpha occ. eigenvalues -- -0.43946 -0.43535 -0.42691 -0.39486 -0.39254 Alpha occ. eigenvalues -- -0.37348 -0.36452 -0.35254 -0.33003 -0.31194 Alpha occ. eigenvalues -- -0.30242 -0.24670 Alpha virt. eigenvalues -- -0.00406 0.01227 0.02102 0.02504 0.02774 Alpha virt. eigenvalues -- 0.04231 0.04852 0.05364 0.05765 0.06823 Alpha virt. eigenvalues -- 0.07860 0.08442 0.08761 0.09400 0.10492 Alpha virt. eigenvalues -- 0.10930 0.11077 0.12619 0.13357 0.13877 Alpha virt. eigenvalues -- 0.14423 0.15471 0.16130 0.16733 0.17680 Alpha virt. eigenvalues -- 0.18272 0.18530 0.18752 0.19353 0.19789 Alpha virt. eigenvalues -- 0.20580 0.21370 0.22089 0.23239 0.23333 Alpha virt. eigenvalues -- 0.23938 0.24505 0.25028 0.26325 0.26967 Alpha virt. eigenvalues -- 0.27253 0.28366 0.28817 0.29822 0.32658 Alpha virt. eigenvalues -- 0.33896 0.35640 0.39802 0.40590 0.41655 Alpha virt. eigenvalues -- 0.42716 0.44927 0.45866 0.47886 0.49649 Alpha virt. eigenvalues -- 0.50451 0.52596 0.53086 0.54024 0.54825 Alpha virt. eigenvalues -- 0.55692 0.56822 0.56939 0.58720 0.60576 Alpha virt. eigenvalues -- 0.61374 0.62505 0.63009 0.64243 0.64600 Alpha virt. eigenvalues -- 0.65422 0.66151 0.67496 0.69106 0.70407 Alpha virt. eigenvalues -- 0.70832 0.71246 0.72264 0.73245 0.74808 Alpha virt. eigenvalues -- 0.74923 0.77021 0.78802 0.79997 0.81865 Alpha virt. eigenvalues -- 0.83288 0.86248 0.88671 0.89340 0.91788 Alpha virt. eigenvalues -- 0.94813 0.98270 0.98853 1.01536 1.02647 Alpha virt. eigenvalues -- 1.06175 1.09206 1.10931 1.16030 1.16802 Alpha virt. eigenvalues -- 1.17328 1.17957 1.23164 1.24178 1.25223 Alpha virt. eigenvalues -- 1.26750 1.28257 1.29528 1.30670 1.32670 Alpha virt. eigenvalues -- 1.33331 1.35210 1.37041 1.38899 1.39780 Alpha virt. eigenvalues -- 1.41269 1.45447 1.47122 1.48210 1.50160 Alpha virt. eigenvalues -- 1.52132 1.56056 1.57196 1.65669 1.70699 Alpha virt. eigenvalues -- 1.75435 1.78075 1.80017 1.83152 1.84544 Alpha virt. eigenvalues -- 1.87285 1.92615 1.94378 1.96347 2.02009 Alpha virt. eigenvalues -- 2.02132 2.09025 2.12770 2.13863 2.14076 Alpha virt. eigenvalues -- 2.17766 2.20055 2.23974 2.25050 2.28051 Alpha virt. eigenvalues -- 2.28572 2.31404 2.31948 2.33472 2.34012 Alpha virt. eigenvalues -- 2.35718 2.39266 2.43005 2.45781 2.49503 Alpha virt. eigenvalues -- 2.51607 2.53330 2.57197 2.67282 2.68276 Alpha virt. eigenvalues -- 2.70729 2.71444 2.72739 2.76663 2.78582 Alpha virt. eigenvalues -- 2.80443 2.82605 2.83879 2.86074 2.87272 Alpha virt. eigenvalues -- 2.91796 2.95552 2.99839 3.01523 3.04604 Alpha virt. eigenvalues -- 3.09286 3.15451 3.17773 3.24571 3.29437 Alpha virt. eigenvalues -- 3.30450 3.32326 3.34588 3.35695 3.37566 Alpha virt. eigenvalues -- 3.40726 3.42946 3.42952 3.48035 3.49103 Alpha virt. eigenvalues -- 3.50683 3.51974 3.54309 3.56258 3.58479 Alpha virt. eigenvalues -- 3.59622 3.61274 3.62190 3.62966 3.65145 Alpha virt. eigenvalues -- 3.67611 3.68290 3.69501 3.73271 3.73882 Alpha virt. eigenvalues -- 3.75353 3.76023 3.78430 3.82546 3.83313 Alpha virt. eigenvalues -- 3.87115 3.89770 3.98742 4.01492 4.06405 Alpha virt. eigenvalues -- 4.17336 4.19859 4.20521 4.22077 4.25009 Alpha virt. eigenvalues -- 4.33020 4.41038 4.42820 4.52733 4.53338 Alpha virt. eigenvalues -- 4.57305 4.91406 23.75533 23.86565 23.90081 Alpha virt. eigenvalues -- 23.97401 23.99568 24.05544 24.22338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269215 0.071883 0.117004 -0.112839 -0.003882 0.213817 2 C 0.071883 5.397492 0.078567 0.071730 -0.068315 -0.022966 3 C 0.117004 0.078567 5.173081 0.037957 0.037031 -0.145003 4 C -0.112839 0.071730 0.037957 5.380527 0.593659 0.019187 5 C -0.003882 -0.068315 0.037031 0.593659 4.972829 0.264869 6 C 0.213817 -0.022966 -0.145003 0.019187 0.264869 5.214534 7 H -0.041693 0.022379 -0.003414 0.012903 -0.051519 0.402891 8 H -0.047880 -0.009351 0.009850 -0.017192 -0.073413 0.458876 9 H 0.013042 0.002630 -0.001606 -0.022018 0.386464 -0.044491 10 H 0.001877 0.008454 -0.037504 0.372823 -0.008493 0.005740 11 H -0.016720 -0.033236 0.464739 -0.082449 -0.003400 0.004592 12 C -0.048509 0.039146 0.103452 -0.020477 0.000703 0.006301 13 H -0.001070 0.021068 -0.045519 -0.023652 0.009573 -0.000125 14 H -0.007408 -0.009371 -0.031794 -0.015146 -0.005142 -0.001867 15 H 0.002457 -0.027493 -0.040592 0.032958 -0.004157 0.002685 16 H -0.072367 0.468854 -0.064010 -0.003245 0.007802 0.004074 17 H -0.015808 0.396065 -0.058687 0.031969 -0.011841 0.020023 18 H 0.445226 -0.066346 0.003488 -0.004081 0.005371 -0.048065 19 H 0.416992 -0.043365 0.005980 -0.001066 0.019811 -0.043896 7 8 9 10 11 12 1 C -0.041693 -0.047880 0.013042 0.001877 -0.016720 -0.048509 2 C 0.022379 -0.009351 0.002630 0.008454 -0.033236 0.039146 3 C -0.003414 0.009850 -0.001606 -0.037504 0.464739 0.103452 4 C 0.012903 -0.017192 -0.022018 0.372823 -0.082449 -0.020477 5 C -0.051519 -0.073413 0.386464 -0.008493 -0.003400 0.000703 6 C 0.402891 0.458876 -0.044491 0.005740 0.004592 0.006301 7 H 0.603760 -0.039677 -0.005577 -0.000294 0.000468 -0.000231 8 H -0.039677 0.594859 0.000774 -0.000309 -0.000545 0.002768 9 H -0.005577 0.000774 0.590738 -0.011129 -0.000432 -0.000637 10 H -0.000294 -0.000309 -0.011129 0.588933 -0.000126 -0.011650 11 H 0.000468 -0.000545 -0.000432 -0.000126 0.631164 -0.048624 12 C -0.000231 0.002768 -0.000637 -0.011650 -0.048624 5.324276 13 H -0.000005 0.000003 -0.000025 0.003752 -0.007112 0.412671 14 H 0.000008 -0.000094 -0.000063 0.000502 0.007882 0.439918 15 H 0.000000 -0.000023 0.000030 -0.000319 -0.005140 0.402986 16 H 0.000126 0.000509 -0.000253 -0.000174 0.007687 -0.006448 17 H -0.000364 -0.000278 0.000100 -0.000349 -0.008589 -0.010909 18 H -0.009110 0.007483 -0.000143 -0.000204 0.000334 0.001109 19 H -0.002778 -0.008817 -0.000369 0.000106 -0.000155 -0.001288 13 14 15 16 17 18 1 C -0.001070 -0.007408 0.002457 -0.072367 -0.015808 0.445226 2 C 0.021068 -0.009371 -0.027493 0.468854 0.396065 -0.066346 3 C -0.045519 -0.031794 -0.040592 -0.064010 -0.058687 0.003488 4 C -0.023652 -0.015146 0.032958 -0.003245 0.031969 -0.004081 5 C 0.009573 -0.005142 -0.004157 0.007802 -0.011841 0.005371 6 C -0.000125 -0.001867 0.002685 0.004074 0.020023 -0.048065 7 H -0.000005 0.000008 0.000000 0.000126 -0.000364 -0.009110 8 H 0.000003 -0.000094 -0.000023 0.000509 -0.000278 0.007483 9 H -0.000025 -0.000063 0.000030 -0.000253 0.000100 -0.000143 10 H 0.003752 0.000502 -0.000319 -0.000174 -0.000349 -0.000204 11 H -0.007112 0.007882 -0.005140 0.007687 -0.008589 0.000334 12 C 0.412671 0.439918 0.402986 -0.006448 -0.010909 0.001109 13 H 0.564654 -0.031942 -0.027465 -0.000093 -0.000211 0.000001 14 H -0.031942 0.554832 -0.030872 0.004331 -0.000067 0.000009 15 H -0.027465 -0.030872 0.568129 -0.000130 0.003977 0.000001 16 H -0.000093 0.004331 -0.000130 0.587901 -0.038882 0.007473 17 H -0.000211 -0.000067 0.003977 -0.038882 0.599584 -0.005201 18 H 0.000001 0.000009 0.000001 0.007473 -0.005201 0.594691 19 H 0.000017 0.000018 -0.000028 -0.004647 -0.006258 -0.038356 19 1 C 0.416992 2 C -0.043365 3 C 0.005980 4 C -0.001066 5 C 0.019811 6 C -0.043896 7 H -0.002778 8 H -0.008817 9 H -0.000369 10 H 0.000106 11 H -0.000155 12 C -0.001288 13 H 0.000017 14 H 0.000018 15 H -0.000028 16 H -0.004647 17 H -0.006258 18 H -0.038356 19 H 0.602529 Mulliken charges: 1 1 C -0.183338 2 C -0.297827 3 C 0.396979 4 C -0.251547 5 C -0.067953 6 C -0.311176 7 H 0.112127 8 H 0.122458 9 H 0.092967 10 H 0.088363 11 H 0.089659 12 C -0.584557 13 H 0.125480 14 H 0.126265 15 H 0.122993 16 H 0.101491 17 H 0.105726 18 H 0.106321 19 H 0.105569 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028552 2 C -0.090609 3 C 0.486638 4 C -0.163183 5 C 0.025014 6 C -0.076592 12 C -0.209820 Electronic spatial extent (au): = 812.0019 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1374 Y= -0.4706 Z= -0.0879 Tot= 0.4980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9907 YY= -45.5816 ZZ= -46.6130 XY= 0.0375 XZ= -1.0307 YZ= 0.0472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7377 YY= 0.1468 ZZ= -0.8846 XY= 0.0375 XZ= -1.0307 YZ= 0.0472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5214 YYY= 0.8353 ZZZ= 0.4942 XYY= 0.2498 XXY= 1.3815 XXZ= -1.3399 XZZ= -0.0964 YZZ= -3.0273 YYZ= -0.3875 XYZ= -0.4751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -697.2687 YYYY= -349.1452 ZZZZ= -111.5361 XXXY= -2.2062 XXXZ= -3.0875 YYYX= -1.8692 YYYZ= 0.3472 ZZZX= -1.9328 ZZZY= 1.1766 XXYY= -168.3654 XXZZ= -134.4388 YYZZ= -85.3280 XXYZ= -1.1907 YYXZ= -4.8681 ZZXY= 1.7995 N-N= 3.065514423740D+02 E-N=-1.247359496614D+03 KE= 2.723725452284D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009311261 -0.005587942 -0.004829132 2 6 -0.007433757 -0.006637405 0.000770062 3 6 0.002038400 -0.003304320 0.005425702 4 6 0.005708987 0.006406915 -0.007327537 5 6 0.008814047 0.004436256 0.004786549 6 6 -0.000470352 0.001897570 -0.010262962 7 1 -0.003653705 0.004524654 0.011568975 8 1 0.005038524 -0.008949316 -0.004795727 9 1 -0.006533818 -0.007350595 0.004451105 10 1 -0.008917983 -0.003405178 -0.003710171 11 1 -0.006696935 0.007768941 0.003734261 12 6 0.002474183 -0.001307097 0.012513010 13 1 -0.011718881 0.001361212 -0.004711439 14 1 0.004462154 -0.011113916 -0.003445048 15 1 0.006672442 0.008888633 -0.006059683 16 1 0.006583497 -0.009656300 -0.002242831 17 1 0.006518878 0.011121998 -0.003462538 18 1 -0.006573944 0.010366858 0.003235913 19 1 0.012999525 0.000539032 0.004361492 ------------------------------------------------------------------- Cartesian Forces: Max 0.012999525 RMS 0.006740478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013696737 RMS 0.004237495 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00279 0.00508 0.00599 0.01214 0.01271 Eigenvalues --- 0.01736 0.03016 0.03126 0.03959 0.04322 Eigenvalues --- 0.04659 0.04936 0.05350 0.05399 0.05446 Eigenvalues --- 0.05884 0.06279 0.07565 0.07867 0.07875 Eigenvalues --- 0.09304 0.09873 0.11955 0.14809 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.17871 Eigenvalues --- 0.19213 0.21423 0.27487 0.27955 0.28194 Eigenvalues --- 0.28801 0.30719 0.31258 0.31827 0.31905 Eigenvalues --- 0.31921 0.31936 0.31986 0.31995 0.32032 Eigenvalues --- 0.32113 0.32137 0.32150 0.33250 0.33297 Eigenvalues --- 0.54687 RFO step: Lambda=-6.71635496D-03 EMin= 2.78614555D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01959123 RMS(Int)= 0.00022886 Iteration 2 RMS(Cart)= 0.00025931 RMS(Int)= 0.00009666 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89836 -0.00153 0.00000 -0.00177 -0.00180 2.89656 R2 2.90005 -0.00115 0.00000 -0.00435 -0.00439 2.89566 R3 2.10988 -0.01266 0.00000 -0.03884 -0.03884 2.07104 R4 2.11018 -0.01370 0.00000 -0.04204 -0.04204 2.06813 R5 2.90629 -0.00206 0.00000 -0.00686 -0.00693 2.89936 R6 2.10870 -0.01176 0.00000 -0.03601 -0.03601 2.07269 R7 2.10962 -0.01329 0.00000 -0.04075 -0.04075 2.06886 R8 2.85306 0.00135 0.00000 0.00378 0.00381 2.85687 R9 2.11161 -0.01043 0.00000 -0.03210 -0.03210 2.07951 R10 2.90421 -0.00196 0.00000 -0.00664 -0.00664 2.89757 R11 2.53446 -0.00810 0.00000 -0.01487 -0.01480 2.51967 R12 2.08532 -0.01019 0.00000 -0.03001 -0.03001 2.05531 R13 2.84521 0.00093 0.00000 0.00175 0.00180 2.84701 R14 2.08615 -0.01079 0.00000 -0.03182 -0.03182 2.05433 R15 2.10854 -0.01242 0.00000 -0.03802 -0.03802 2.07052 R16 2.10786 -0.01063 0.00000 -0.03251 -0.03251 2.07536 R17 2.10638 -0.01269 0.00000 -0.03870 -0.03870 2.06768 R18 2.10571 -0.01246 0.00000 -0.03795 -0.03795 2.06776 R19 2.10594 -0.01266 0.00000 -0.03857 -0.03857 2.06737 A1 1.91952 0.00055 0.00000 0.01380 0.01359 1.93312 A2 1.90384 -0.00047 0.00000 -0.00331 -0.00315 1.90068 A3 1.93192 0.00088 0.00000 0.00666 0.00653 1.93845 A4 1.91936 -0.00052 0.00000 -0.01462 -0.01466 1.90470 A5 1.91934 -0.00024 0.00000 0.00418 0.00415 1.92349 A6 1.86921 -0.00024 0.00000 -0.00757 -0.00758 1.86163 A7 1.92195 0.00185 0.00000 0.02219 0.02197 1.94392 A8 1.90253 -0.00031 0.00000 -0.00008 0.00021 1.90273 A9 1.92597 0.00095 0.00000 0.01144 0.01132 1.93730 A10 1.92231 -0.00151 0.00000 -0.02397 -0.02406 1.89825 A11 1.91872 -0.00105 0.00000 -0.00242 -0.00266 1.91607 A12 1.87170 0.00001 0.00000 -0.00818 -0.00834 1.86336 A13 1.93841 -0.00247 0.00000 -0.00493 -0.00532 1.93309 A14 1.90288 -0.00123 0.00000 -0.02128 -0.02115 1.88173 A15 1.93442 0.00324 0.00000 0.01975 0.01980 1.95423 A16 1.86067 0.00136 0.00000 0.01359 0.01365 1.87432 A17 1.93779 0.00070 0.00000 0.00847 0.00843 1.94622 A18 1.88716 -0.00173 0.00000 -0.01705 -0.01702 1.87014 A19 2.15406 0.00236 0.00000 0.01148 0.01136 2.16541 A20 2.05009 -0.00217 0.00000 -0.01164 -0.01162 2.03847 A21 2.07892 -0.00018 0.00000 0.00036 0.00038 2.07930 A22 2.15269 0.00099 0.00000 0.00445 0.00436 2.15705 A23 2.08324 -0.00045 0.00000 -0.00178 -0.00177 2.08147 A24 2.04701 -0.00053 0.00000 -0.00240 -0.00239 2.04461 A25 1.95218 -0.00151 0.00000 -0.00060 -0.00091 1.95127 A26 1.90863 0.00209 0.00000 0.01857 0.01857 1.92721 A27 1.92703 -0.00057 0.00000 -0.00991 -0.00982 1.91721 A28 1.91047 0.00072 0.00000 0.00621 0.00613 1.91660 A29 1.88394 0.00155 0.00000 0.01613 0.01627 1.90021 A30 1.88006 -0.00232 0.00000 -0.03173 -0.03170 1.84836 A31 1.94607 0.00017 0.00000 0.00175 0.00175 1.94782 A32 1.93993 -0.00070 0.00000 -0.00586 -0.00587 1.93406 A33 1.93782 -0.00002 0.00000 0.00079 0.00078 1.93860 A34 1.88147 0.00007 0.00000 -0.00129 -0.00130 1.88017 A35 1.87342 0.00031 0.00000 0.00506 0.00505 1.87847 A36 1.88218 0.00020 0.00000 -0.00020 -0.00021 1.88197 D1 -1.10859 0.00070 0.00000 0.03551 0.03580 -1.07279 D2 1.00208 -0.00021 0.00000 0.01969 0.01984 1.02192 D3 3.05325 0.00017 0.00000 0.01637 0.01642 3.06967 D4 0.99777 0.00010 0.00000 0.02396 0.02413 1.02190 D5 3.10844 -0.00081 0.00000 0.00814 0.00817 3.11661 D6 -1.12358 -0.00042 0.00000 0.00482 0.00475 -1.11883 D7 3.05017 0.00004 0.00000 0.01663 0.01678 3.06695 D8 -1.12235 -0.00086 0.00000 0.00082 0.00082 -1.12152 D9 0.92882 -0.00048 0.00000 -0.00251 -0.00260 0.92622 D10 0.80187 -0.00158 0.00000 -0.03280 -0.03280 0.76907 D11 2.92111 -0.00025 0.00000 -0.01264 -0.01264 2.90846 D12 -1.29640 -0.00215 0.00000 -0.04606 -0.04607 -1.34248 D13 -1.29511 -0.00102 0.00000 -0.02817 -0.02810 -1.32321 D14 0.82412 0.00032 0.00000 -0.00802 -0.00794 0.81618 D15 2.88980 -0.00159 0.00000 -0.04144 -0.04137 2.84843 D16 2.93378 -0.00027 0.00000 -0.01265 -0.01261 2.92117 D17 -1.23017 0.00106 0.00000 0.00751 0.00755 -1.22262 D18 0.83550 -0.00084 0.00000 -0.02591 -0.02588 0.80963 D19 0.83130 -0.00195 0.00000 -0.04061 -0.04060 0.79071 D20 -1.21389 -0.00142 0.00000 -0.04134 -0.04142 -1.25531 D21 2.99402 -0.00049 0.00000 -0.01901 -0.01903 2.97498 D22 -1.26747 -0.00179 0.00000 -0.03938 -0.03918 -1.30665 D23 2.97052 -0.00126 0.00000 -0.04011 -0.04001 2.93051 D24 0.89524 -0.00033 0.00000 -0.01778 -0.01762 0.87762 D25 2.95696 -0.00025 0.00000 -0.01339 -0.01338 2.94358 D26 0.91176 0.00028 0.00000 -0.01411 -0.01420 0.89756 D27 -1.16351 0.00121 0.00000 0.00821 0.00819 -1.15532 D28 -0.29937 0.00167 0.00000 0.03464 0.03463 -0.26473 D29 2.85838 0.00147 0.00000 0.02033 0.02034 2.87872 D30 1.77144 -0.00035 0.00000 0.01447 0.01439 1.78583 D31 -1.35400 -0.00055 0.00000 0.00016 0.00009 -1.35391 D32 -2.46016 -0.00124 0.00000 0.00659 0.00664 -2.45353 D33 0.69758 -0.00144 0.00000 -0.00772 -0.00766 0.68992 D34 3.07391 0.00023 0.00000 -0.00058 -0.00058 3.07333 D35 -1.10945 -0.00004 0.00000 -0.00504 -0.00504 -1.11449 D36 0.98572 -0.00027 0.00000 -0.00868 -0.00868 0.97704 D37 -1.04621 -0.00012 0.00000 0.01334 0.01336 -1.03284 D38 1.05362 -0.00039 0.00000 0.00889 0.00891 1.06252 D39 -3.13439 -0.00062 0.00000 0.00524 0.00526 -3.12913 D40 0.98917 0.00089 0.00000 0.02437 0.02435 1.01352 D41 3.08900 0.00062 0.00000 0.01991 0.01989 3.10889 D42 -1.09901 0.00040 0.00000 0.01627 0.01625 -1.08277 D43 0.01404 -0.00067 0.00000 -0.02427 -0.02437 -0.01034 D44 3.13098 -0.00061 0.00000 -0.01066 -0.01073 3.12026 D45 3.13922 -0.00048 0.00000 -0.00985 -0.00987 3.12936 D46 -0.02701 -0.00042 0.00000 0.00376 0.00378 -0.02323 D47 -0.27029 0.00071 0.00000 0.02296 0.02295 -0.24735 D48 -2.38847 -0.00142 0.00000 -0.00434 -0.00431 -2.39278 D49 1.85298 0.00009 0.00000 0.02104 0.02106 1.87404 D50 2.89547 0.00065 0.00000 0.00961 0.00956 2.90503 D51 0.77729 -0.00148 0.00000 -0.01770 -0.01769 0.75960 D52 -1.26444 0.00003 0.00000 0.00769 0.00767 -1.25677 Item Value Threshold Converged? Maximum Force 0.013697 0.000450 NO RMS Force 0.004237 0.000300 NO Maximum Displacement 0.072213 0.001800 NO RMS Displacement 0.019620 0.001200 NO Predicted change in Energy=-3.510942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007593 0.010123 -0.004288 2 6 0 0.006885 -0.014991 1.528234 3 6 0 1.440553 0.003258 2.074372 4 6 0 2.275711 1.036332 1.352724 5 6 0 1.923210 1.610658 0.202196 6 6 0 0.647594 1.290550 -0.532716 7 1 0 0.849558 1.201787 -1.605949 8 1 0 -0.045631 2.135611 -0.425839 9 1 0 2.575223 2.360248 -0.239160 10 1 0 3.219944 1.313893 1.815657 11 1 0 1.889714 -0.981143 1.873995 12 6 0 1.473351 0.214628 3.592708 13 1 0 2.493075 0.158069 3.985351 14 1 0 1.068370 1.196048 3.857475 15 1 0 0.877198 -0.543967 4.108444 16 1 0 -0.525471 0.866772 1.905201 17 1 0 -0.524397 -0.892260 1.911267 18 1 0 0.546745 -0.857936 -0.378831 19 1 0 -1.028060 -0.079111 -0.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532796 0.000000 3 C 2.533378 1.534276 0.000000 4 C 2.847466 2.506722 1.511789 0.000000 5 C 2.516417 2.841376 2.514306 1.333350 0.000000 6 C 1.532318 2.522392 3.013771 2.504052 1.506573 7 H 2.172576 3.466085 3.915419 3.288622 2.142264 8 H 2.167222 2.906243 3.606484 3.124152 2.132215 9 H 3.499884 3.919413 3.492178 2.092022 1.087106 10 H 3.927979 3.488882 2.225069 1.087624 2.091135 11 H 2.847864 2.144305 1.100429 2.119180 3.084391 12 C 3.895305 2.542695 1.533328 2.517242 3.694164 13 H 4.710886 3.499788 2.187147 2.783760 4.092313 14 H 4.180590 2.831737 2.177320 2.785132 3.776734 15 H 4.243163 2.773940 2.180429 3.470904 4.582065 16 H 2.155967 1.096820 2.153955 2.860175 3.074026 17 H 2.179618 1.094795 2.165545 3.445583 3.895678 18 H 1.095947 2.153811 2.749319 3.094488 2.885517 19 H 1.094410 2.180153 3.488794 3.898023 3.451879 6 7 8 9 10 6 C 0.000000 7 H 1.095671 0.000000 8 H 1.098231 1.751014 0.000000 9 H 2.224001 2.487582 2.637079 0.000000 10 H 3.483158 4.163975 4.045183 2.394326 0.000000 11 H 3.534927 4.237584 4.330006 4.012511 2.653320 12 C 4.342650 5.328192 4.705975 4.527805 2.723395 13 H 5.010115 5.920568 5.460247 4.764749 2.563560 14 H 4.411322 5.467807 4.524440 4.517564 2.968531 15 H 4.995852 5.975174 5.347099 5.497218 3.767887 16 H 2.738451 3.785646 2.697026 4.055004 3.773072 17 H 3.480126 4.317822 3.854774 4.981043 4.346993 18 H 2.156350 2.416603 3.051957 3.806697 4.083946 19 H 2.168937 2.577947 2.423113 4.353933 4.984866 11 12 13 14 15 11 H 0.000000 12 C 2.134761 0.000000 13 H 2.473798 1.094169 0.000000 14 H 3.057608 1.094211 1.767353 0.000000 15 H 2.491801 1.094005 1.766087 1.768385 0.000000 16 H 3.041198 2.695971 3.733752 2.541678 2.968491 17 H 2.416035 2.836096 3.809220 3.268894 2.629328 18 H 2.625637 4.216884 4.885340 4.736796 4.510367 19 H 3.801400 4.711858 5.620880 4.904912 4.906926 16 17 18 19 16 H 0.000000 17 H 1.759043 0.000000 18 H 3.056316 2.528452 0.000000 19 H 2.532412 2.491703 1.756899 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264216 -1.142413 -0.262561 2 6 0 0.199735 -1.225855 0.183924 3 6 0 1.022898 -0.058889 -0.376963 4 6 0 0.281781 1.248249 -0.210702 5 6 0 -1.017634 1.339170 0.074035 6 6 0 -1.917094 0.144031 0.253976 7 1 0 -2.872349 0.318379 -0.253554 8 1 0 -2.157807 0.037887 1.320233 9 1 0 -1.467359 2.321319 0.196220 10 1 0 0.861341 2.159941 -0.336614 11 1 0 1.154073 -0.227612 -1.456440 12 6 0 2.423347 0.005906 0.244035 13 1 0 3.028690 0.796798 -0.209015 14 1 0 2.363504 0.206083 1.318114 15 1 0 2.957780 -0.939032 0.108679 16 1 0 0.241737 -1.192750 1.279439 17 1 0 0.649228 -2.176503 -0.120708 18 1 0 -1.302310 -1.149798 -1.357821 19 1 0 -1.829420 -2.015896 0.077004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5071830 2.2853292 1.6606317 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.5423096562 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 19. 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 -1.264216 -1.142413 -0.262561 2 C 2 1.9255 1.100 0.199735 -1.225855 0.183924 3 C 3 1.9255 1.100 1.022898 -0.058889 -0.376963 4 C 4 1.9255 1.100 0.281781 1.248249 -0.210702 5 C 5 1.9255 1.100 -1.017634 1.339170 0.074035 6 C 6 1.9255 1.100 -1.917094 0.144031 0.253976 7 H 7 1.4430 1.100 -2.872349 0.318379 -0.253554 8 H 8 1.4430 1.100 -2.157807 0.037887 1.320233 9 H 9 1.4430 1.100 -1.467359 2.321319 0.196220 10 H 10 1.4430 1.100 0.861341 2.159941 -0.336614 11 H 11 1.4430 1.100 1.154073 -0.227612 -1.456440 12 C 12 1.9255 1.100 2.423347 0.005906 0.244035 13 H 13 1.4430 1.100 3.028690 0.796798 -0.209015 14 H 14 1.4430 1.100 2.363504 0.206083 1.318114 15 H 15 1.4430 1.100 2.957780 -0.939032 0.108679 16 H 16 1.4430 1.100 0.241737 -1.192750 1.279439 17 H 17 1.4430 1.100 0.649228 -2.176503 -0.120708 18 H 18 1.4430 1.100 -1.302310 -1.149798 -1.357821 19 H 19 1.4430 1.100 -1.829420 -2.015896 0.077004 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 1.13D-05 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557324/Gau-14398.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000841 -0.000038 0.000799 Ang= 0.13 deg. 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. 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= 5556963. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 918 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1360 199. Error on total polarization charges = 0.01550 SCF Done: E(RB3LYP) = -274.045996420 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204315 -0.000905097 0.000378885 2 6 -0.000972878 0.000161191 -0.000882250 3 6 0.001359443 -0.000880353 0.000013096 4 6 0.000045391 -0.000117341 -0.001007628 5 6 0.000039693 0.000586236 0.000690207 6 6 0.000326401 0.000010319 0.000365950 7 1 -0.000118234 0.000387920 0.000499650 8 1 -0.000023472 0.000064772 -0.001009066 9 1 -0.000135963 -0.000122447 -0.000034828 10 1 0.000012795 -0.000279279 0.000227469 11 1 -0.000121104 0.000101087 0.000444098 12 6 -0.000053698 0.000407347 0.001370432 13 1 -0.000320158 0.000142090 -0.000867889 14 1 -0.000096444 -0.000082246 0.000027002 15 1 0.000115873 0.000153902 -0.000636037 16 1 -0.000393709 -0.000051921 0.000328640 17 1 0.000315628 0.000308348 -0.000594600 18 1 -0.000258919 -0.000098010 -0.000187527 19 1 0.000483671 0.000213481 0.000874394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370432 RMS 0.000506914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951676 RMS 0.000275432 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.51D-03 DEPred=-3.51D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 5.0454D-01 6.3598D-01 Trust test= 1.00D+00 RLast= 2.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00500 0.00580 0.01213 0.01274 Eigenvalues --- 0.01737 0.02974 0.03025 0.03873 0.04234 Eigenvalues --- 0.04697 0.04922 0.05320 0.05402 0.05471 Eigenvalues --- 0.05826 0.06253 0.07687 0.08020 0.08125 Eigenvalues --- 0.09338 0.10017 0.12061 0.14992 0.15940 Eigenvalues --- 0.15999 0.16000 0.16000 0.16016 0.18229 Eigenvalues --- 0.19373 0.21469 0.27507 0.27846 0.28175 Eigenvalues --- 0.28803 0.30723 0.31205 0.31283 0.31838 Eigenvalues --- 0.31923 0.31939 0.31975 0.32018 0.32072 Eigenvalues --- 0.32104 0.32132 0.32420 0.33254 0.33417 Eigenvalues --- 0.54622 RFO step: Lambda=-1.30181648D-04 EMin= 2.78541314D-03 Quartic linear search produced a step of 0.03012. Iteration 1 RMS(Cart)= 0.01203996 RMS(Int)= 0.00009442 Iteration 2 RMS(Cart)= 0.00010938 RMS(Int)= 0.00000965 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89656 -0.00095 -0.00005 -0.00287 -0.00292 2.89364 R2 2.89566 0.00066 -0.00013 0.00240 0.00227 2.89794 R3 2.07104 0.00001 -0.00117 0.00094 -0.00023 2.07081 R4 2.06813 -0.00078 -0.00127 -0.00152 -0.00279 2.06534 R5 2.89936 0.00079 -0.00021 0.00354 0.00333 2.90269 R6 2.07269 0.00026 -0.00108 0.00168 0.00060 2.07329 R7 2.06886 -0.00061 -0.00123 -0.00101 -0.00224 2.06662 R8 2.85687 -0.00005 0.00011 -0.00021 -0.00010 2.85676 R9 2.07951 -0.00022 -0.00097 0.00003 -0.00093 2.07858 R10 2.89757 -0.00003 -0.00020 0.00005 -0.00015 2.89742 R11 2.51967 -0.00036 -0.00045 -0.00057 -0.00101 2.51866 R12 2.05531 0.00004 -0.00090 0.00081 -0.00009 2.05522 R13 2.84701 0.00011 0.00005 -0.00021 -0.00016 2.84686 R14 2.05433 -0.00015 -0.00096 0.00027 -0.00069 2.05364 R15 2.07052 -0.00054 -0.00114 -0.00086 -0.00201 2.06851 R16 2.07536 -0.00003 -0.00098 0.00065 -0.00033 2.07503 R17 2.06768 -0.00062 -0.00117 -0.00107 -0.00224 2.06544 R18 2.06776 -0.00003 -0.00114 0.00078 -0.00036 2.06740 R19 2.06737 -0.00047 -0.00116 -0.00061 -0.00177 2.06560 A1 1.93312 0.00001 0.00041 0.00245 0.00284 1.93596 A2 1.90068 0.00012 -0.00009 0.00276 0.00266 1.90335 A3 1.93845 -0.00040 0.00020 -0.00761 -0.00741 1.93104 A4 1.90470 0.00003 -0.00044 0.00252 0.00207 1.90676 A5 1.92349 0.00021 0.00013 -0.00048 -0.00035 1.92314 A6 1.86163 0.00003 -0.00023 0.00048 0.00026 1.86188 A7 1.94392 -0.00013 0.00066 0.00294 0.00357 1.94749 A8 1.90273 0.00014 0.00001 0.00259 0.00260 1.90533 A9 1.93730 -0.00019 0.00034 -0.00592 -0.00557 1.93173 A10 1.89825 0.00010 -0.00072 0.00255 0.00181 1.90007 A11 1.91607 0.00016 -0.00008 -0.00107 -0.00114 1.91492 A12 1.86336 -0.00006 -0.00025 -0.00107 -0.00133 1.86204 A13 1.93309 -0.00003 -0.00016 0.00118 0.00098 1.93407 A14 1.88173 0.00007 -0.00064 0.00337 0.00273 1.88446 A15 1.95423 -0.00002 0.00060 -0.00308 -0.00247 1.95176 A16 1.87432 0.00007 0.00041 0.00241 0.00282 1.87715 A17 1.94622 -0.00008 0.00025 -0.00364 -0.00338 1.94283 A18 1.87014 -0.00001 -0.00051 0.00024 -0.00027 1.86987 A19 2.16541 0.00013 0.00034 0.00151 0.00182 2.16723 A20 2.03847 -0.00042 -0.00035 -0.00289 -0.00324 2.03524 A21 2.07930 0.00029 0.00001 0.00139 0.00140 2.08070 A22 2.15705 -0.00009 0.00013 -0.00013 -0.00003 2.15701 A23 2.08147 0.00015 -0.00005 0.00078 0.00071 2.08219 A24 2.04461 -0.00006 -0.00007 -0.00054 -0.00063 2.04398 A25 1.95127 -0.00002 -0.00003 0.00170 0.00164 1.95291 A26 1.92721 0.00020 0.00056 -0.00083 -0.00027 1.92694 A27 1.91721 0.00015 -0.00030 0.00391 0.00361 1.92082 A28 1.91660 -0.00011 0.00018 -0.00320 -0.00301 1.91360 A29 1.90021 0.00017 0.00049 0.00413 0.00460 1.90481 A30 1.84836 -0.00041 -0.00095 -0.00603 -0.00698 1.84138 A31 1.94782 -0.00086 0.00005 -0.00586 -0.00582 1.94200 A32 1.93406 0.00030 -0.00018 0.00236 0.00219 1.93625 A33 1.93860 -0.00052 0.00002 -0.00335 -0.00333 1.93527 A34 1.88017 0.00030 -0.00004 0.00196 0.00192 1.88209 A35 1.87847 0.00068 0.00015 0.00372 0.00386 1.88232 A36 1.88197 0.00017 -0.00001 0.00160 0.00159 1.88357 D1 -1.07279 -0.00006 0.00108 0.00841 0.00950 -1.06329 D2 1.02192 0.00007 0.00060 0.01511 0.01572 1.03764 D3 3.06967 -0.00003 0.00049 0.01192 0.01242 3.08209 D4 1.02190 0.00007 0.00073 0.01479 0.01552 1.03741 D5 3.11661 0.00020 0.00025 0.02148 0.02173 3.13834 D6 -1.11883 0.00009 0.00014 0.01829 0.01844 -1.10040 D7 3.06695 -0.00005 0.00051 0.01263 0.01313 3.08008 D8 -1.12152 0.00008 0.00002 0.01932 0.01935 -1.10218 D9 0.92622 -0.00002 -0.00008 0.01613 0.01605 0.94227 D10 0.76907 0.00017 -0.00099 -0.00736 -0.00835 0.76072 D11 2.90846 0.00016 -0.00038 -0.01087 -0.01125 2.89722 D12 -1.34248 -0.00013 -0.00139 -0.01637 -0.01777 -1.36024 D13 -1.32321 -0.00001 -0.00085 -0.01389 -0.01474 -1.33795 D14 0.81618 -0.00002 -0.00024 -0.01740 -0.01763 0.79855 D15 2.84843 -0.00031 -0.00125 -0.02290 -0.02415 2.82427 D16 2.92117 -0.00019 -0.00038 -0.01568 -0.01606 2.90511 D17 -1.22262 -0.00020 0.00023 -0.01919 -0.01896 -1.24158 D18 0.80963 -0.00049 -0.00078 -0.02469 -0.02548 0.78415 D19 0.79071 0.00009 -0.00122 -0.01004 -0.01126 0.77945 D20 -1.25531 -0.00003 -0.00125 -0.01559 -0.01684 -1.27216 D21 2.97498 -0.00005 -0.00057 -0.01622 -0.01679 2.95819 D22 -1.30665 -0.00007 -0.00118 -0.01674 -0.01792 -1.32457 D23 2.93051 -0.00018 -0.00120 -0.02230 -0.02350 2.90701 D24 0.87762 -0.00021 -0.00053 -0.02292 -0.02345 0.85418 D25 2.94358 -0.00014 -0.00040 -0.01631 -0.01672 2.92687 D26 0.89756 -0.00025 -0.00043 -0.02187 -0.02230 0.87526 D27 -1.15532 -0.00028 0.00025 -0.02250 -0.02225 -1.17758 D28 -0.26473 0.00012 0.00104 0.01388 0.01493 -0.24981 D29 2.87872 0.00003 0.00061 0.00556 0.00618 2.88490 D30 1.78583 0.00023 0.00043 0.02001 0.02044 1.80626 D31 -1.35391 0.00015 0.00000 0.01169 0.01169 -1.34221 D32 -2.45353 0.00022 0.00020 0.01973 0.01993 -2.43359 D33 0.68992 0.00014 -0.00023 0.01141 0.01119 0.70111 D34 3.07333 0.00011 -0.00002 0.02356 0.02355 3.09688 D35 -1.11449 0.00011 -0.00015 0.02372 0.02357 -1.09092 D36 0.97704 0.00017 -0.00026 0.02508 0.02482 1.00185 D37 -1.03284 -0.00001 0.00040 0.02000 0.02040 -1.01244 D38 1.06252 -0.00001 0.00027 0.02016 0.02042 1.08294 D39 -3.12913 0.00006 0.00016 0.02152 0.02167 -3.10746 D40 1.01352 0.00003 0.00073 0.02105 0.02178 1.03531 D41 3.10889 0.00003 0.00060 0.02121 0.02180 3.13069 D42 -1.08277 0.00010 0.00049 0.02257 0.02305 -1.05971 D43 -0.01034 -0.00009 -0.00073 -0.01443 -0.01518 -0.02551 D44 3.12026 0.00005 -0.00032 -0.00192 -0.00225 3.11801 D45 3.12936 -0.00000 -0.00030 -0.00593 -0.00622 3.12313 D46 -0.02323 0.00013 0.00011 0.00658 0.00670 -0.01653 D47 -0.24735 0.00013 0.00069 0.01110 0.01178 -0.23556 D48 -2.39278 -0.00004 -0.00013 0.01326 0.01313 -2.37965 D49 1.87404 0.00042 0.00063 0.01992 0.02056 1.89460 D50 2.90503 -0.00000 0.00029 -0.00117 -0.00089 2.90414 D51 0.75960 -0.00017 -0.00053 0.00098 0.00045 0.76005 D52 -1.25677 0.00028 0.00023 0.00765 0.00788 -1.24889 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.060254 0.001800 NO RMS Displacement 0.012043 0.001200 NO Predicted change in Energy=-7.189006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011119 0.014002 -0.003625 2 6 0 0.008053 -0.021619 1.527091 3 6 0 1.442990 -0.002040 2.074795 4 6 0 2.280241 1.027722 1.350957 5 6 0 1.924596 1.611743 0.206913 6 6 0 0.649626 1.293888 -0.529928 7 1 0 0.856345 1.203986 -1.601074 8 1 0 -0.042088 2.141343 -0.434615 9 1 0 2.578424 2.359288 -0.234325 10 1 0 3.226219 1.299129 1.813862 11 1 0 1.892270 -0.987887 1.884759 12 6 0 1.471359 0.222600 3.591235 13 1 0 2.493172 0.189954 3.977815 14 1 0 1.046085 1.196746 3.850192 15 1 0 0.892229 -0.545807 4.109846 16 1 0 -0.531496 0.851591 1.914521 17 1 0 -0.516953 -0.905765 1.899429 18 1 0 0.531046 -0.857044 -0.388546 19 1 0 -1.035024 -0.063263 -0.377995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531251 0.000000 3 C 2.536636 1.536036 0.000000 4 C 2.848307 2.508979 1.511735 0.000000 5 C 2.518749 2.843216 2.514999 1.332816 0.000000 6 C 1.533521 2.524579 3.015533 2.503493 1.506491 7 H 2.172647 3.465129 3.912884 3.282230 2.139216 8 H 2.170781 2.920480 3.618934 3.133948 2.135388 9 H 3.501332 3.921493 3.492437 2.091674 1.086741 10 H 3.928762 3.490445 2.222844 1.087574 2.091467 11 H 2.862283 2.147527 1.099936 2.120883 3.094234 12 C 3.894133 2.541967 1.533251 2.514231 3.686296 13 H 4.706835 3.496660 2.182024 2.765425 4.069946 14 H 4.167550 2.821121 2.178682 2.792469 3.770608 15 H 4.248538 2.779778 2.177258 3.466128 4.577520 16 H 2.156764 1.097137 2.157074 2.873063 3.086446 17 H 2.173352 1.093610 2.165375 3.444342 3.894049 18 H 1.095823 2.154326 2.762375 3.104496 2.896802 19 H 1.092933 2.172348 3.487188 3.894933 3.450668 6 7 8 9 10 6 C 0.000000 7 H 1.094609 0.000000 8 H 1.098058 1.745407 0.000000 9 H 2.223223 2.483603 2.637177 0.000000 10 H 3.483132 4.157781 4.055466 2.395546 0.000000 11 H 3.547023 4.245995 4.348944 4.020560 2.648563 12 C 4.336691 5.319909 4.709518 4.519506 2.719836 13 H 4.993704 5.901819 5.450229 4.738713 2.539748 14 H 4.399099 5.454572 4.520615 4.514736 2.984980 15 H 4.997083 5.973079 5.361516 5.491325 3.758037 16 H 2.750638 3.796010 2.724229 4.069680 3.785610 17 H 3.478672 4.311672 3.867574 4.979442 4.345137 18 H 2.158833 2.413273 3.053019 3.815800 4.094342 19 H 2.168637 2.584398 2.418556 4.352746 4.981821 11 12 13 14 15 11 H 0.000000 12 C 2.134128 0.000000 13 H 2.475737 1.092983 0.000000 14 H 3.058034 1.094019 1.767478 0.000000 15 H 2.479220 1.093068 1.766860 1.768497 0.000000 16 H 3.042894 2.686713 3.720694 2.520857 2.966339 17 H 2.410667 2.844081 3.818526 3.266361 2.645998 18 H 2.652916 4.229476 4.900127 4.738166 4.523588 19 H 3.813664 4.703026 5.611182 4.878135 4.907940 16 17 18 19 16 H 0.000000 17 H 1.757481 0.000000 18 H 3.058193 2.517043 0.000000 19 H 2.519152 2.482915 1.755783 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266644 -1.142071 -0.258824 2 6 0 0.198725 -1.229123 0.176888 3 6 0 1.024582 -0.060509 -0.381422 4 6 0 0.283607 1.247060 -0.218448 5 6 0 -1.012603 1.341210 0.077144 6 6 0 -1.915349 0.148521 0.256193 7 1 0 -2.866950 0.327418 -0.254317 8 1 0 -2.167850 0.044601 1.319760 9 1 0 -1.460595 2.323951 0.197683 10 1 0 0.865740 2.156414 -0.348888 11 1 0 1.166297 -0.229404 -1.459035 12 6 0 2.419007 0.006278 0.252595 13 1 0 3.014462 0.812593 -0.183181 14 1 0 2.350581 0.184762 1.329785 15 1 0 2.961367 -0.930507 0.100680 16 1 0 0.250568 -1.208577 1.272607 17 1 0 0.640344 -2.177874 -0.140644 18 1 0 -1.316031 -1.159378 -1.353396 19 1 0 -1.825883 -2.012205 0.094192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4950701 2.2884680 1.6618434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.5305685793 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 19. 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 -1.266644 -1.142071 -0.258824 2 C 2 1.9255 1.100 0.198725 -1.229123 0.176888 3 C 3 1.9255 1.100 1.024582 -0.060509 -0.381422 4 C 4 1.9255 1.100 0.283607 1.247060 -0.218448 5 C 5 1.9255 1.100 -1.012603 1.341210 0.077144 6 C 6 1.9255 1.100 -1.915349 0.148521 0.256193 7 H 7 1.4430 1.100 -2.866950 0.327418 -0.254317 8 H 8 1.4430 1.100 -2.167850 0.044601 1.319760 9 H 9 1.4430 1.100 -1.460595 2.323951 0.197683 10 H 10 1.4430 1.100 0.865740 2.156414 -0.348888 11 H 11 1.4430 1.100 1.166297 -0.229404 -1.459035 12 C 12 1.9255 1.100 2.419007 0.006278 0.252595 13 H 13 1.4430 1.100 3.014462 0.812593 -0.183181 14 H 14 1.4430 1.100 2.350581 0.184762 1.329785 15 H 15 1.4430 1.100 2.961367 -0.930507 0.100680 16 H 16 1.4430 1.100 0.250568 -1.208577 1.272607 17 H 17 1.4430 1.100 0.640344 -2.177874 -0.140644 18 H 18 1.4430 1.100 -1.316031 -1.159378 -1.353396 19 H 19 1.4430 1.100 -1.825883 -2.012205 0.094192 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 1.12D-05 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557324/Gau-14398.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000231 0.000147 0.000551 Ang= -0.07 deg. 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. 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= 5606067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1351. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1339 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1351. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1051 888. Error on total polarization charges = 0.01548 SCF Done: E(RB3LYP) = -274.046078091 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151127 0.000054020 0.000175815 2 6 0.000071799 0.000071293 -0.000332377 3 6 0.000208559 0.000214944 -0.000387726 4 6 -0.000196933 -0.000065585 -0.000177129 5 6 -0.000110003 -0.000042987 0.000006771 6 6 0.000105334 -0.000086961 0.000492900 7 1 0.000116462 -0.000009001 -0.000251118 8 1 -0.000088351 0.000046193 -0.000220090 9 1 -0.000044267 0.000148360 -0.000024475 10 1 0.000131411 -0.000153814 0.000070409 11 1 -0.000056527 -0.000010432 0.000200717 12 6 -0.000034559 0.000085531 0.000541432 13 1 0.000150521 0.000003966 -0.000017883 14 1 -0.000019815 -0.000003033 -0.000097947 15 1 -0.000086324 -0.000080940 0.000009461 16 1 0.000039442 -0.000044035 0.000046241 17 1 -0.000087429 -0.000212778 0.000013304 18 1 -0.000018042 0.000027435 -0.000069340 19 1 -0.000232404 0.000057821 0.000021035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541432 RMS 0.000161558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430360 RMS 0.000079732 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.17D-05 DEPred=-7.19D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7935D-01 Trust test= 1.14D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00284 0.00467 0.00501 0.01153 0.01275 Eigenvalues --- 0.01755 0.02976 0.03012 0.03926 0.04236 Eigenvalues --- 0.04700 0.04900 0.05277 0.05444 0.05485 Eigenvalues --- 0.05816 0.06227 0.07696 0.08054 0.08168 Eigenvalues --- 0.09363 0.10052 0.12088 0.15008 0.15653 Eigenvalues --- 0.16000 0.16000 0.16001 0.16206 0.18295 Eigenvalues --- 0.19418 0.21466 0.27442 0.27780 0.28196 Eigenvalues --- 0.29045 0.30717 0.31257 0.31798 0.31913 Eigenvalues --- 0.31937 0.31961 0.32018 0.32065 0.32101 Eigenvalues --- 0.32131 0.32407 0.33101 0.33280 0.33748 Eigenvalues --- 0.54707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.52779310D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33619 -0.33619 Iteration 1 RMS(Cart)= 0.00452910 RMS(Int)= 0.00001122 Iteration 2 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89364 -0.00012 -0.00098 0.00056 -0.00042 2.89322 R2 2.89794 -0.00003 0.00076 -0.00066 0.00010 2.89804 R3 2.07081 -0.00001 -0.00008 0.00001 -0.00007 2.07074 R4 2.06534 0.00021 -0.00094 0.00151 0.00057 2.06591 R5 2.90269 0.00010 0.00112 -0.00033 0.00079 2.90348 R6 2.07329 -0.00004 0.00020 -0.00033 -0.00013 2.07316 R7 2.06662 0.00022 -0.00075 0.00140 0.00065 2.06727 R8 2.85676 -0.00009 -0.00003 -0.00043 -0.00047 2.85630 R9 2.07858 -0.00005 -0.00031 0.00005 -0.00027 2.07831 R10 2.89742 0.00043 -0.00005 0.00184 0.00179 2.89922 R11 2.51866 0.00006 -0.00034 0.00024 -0.00009 2.51856 R12 2.05522 0.00011 -0.00003 0.00039 0.00036 2.05557 R13 2.84686 -0.00010 -0.00005 -0.00051 -0.00056 2.84630 R14 2.05364 0.00009 -0.00023 0.00047 0.00024 2.05389 R15 2.06851 0.00027 -0.00067 0.00153 0.00085 2.06936 R16 2.07503 0.00007 -0.00011 0.00034 0.00023 2.07526 R17 2.06544 0.00014 -0.00075 0.00108 0.00033 2.06577 R18 2.06740 -0.00002 -0.00012 0.00000 -0.00012 2.06728 R19 2.06560 0.00011 -0.00060 0.00085 0.00026 2.06586 A1 1.93596 0.00002 0.00095 0.00098 0.00192 1.93788 A2 1.90335 0.00001 0.00089 -0.00021 0.00068 1.90403 A3 1.93104 -0.00002 -0.00249 0.00068 -0.00180 1.92924 A4 1.90676 -0.00003 0.00069 -0.00120 -0.00051 1.90626 A5 1.92314 0.00000 -0.00012 -0.00040 -0.00052 1.92262 A6 1.86188 0.00002 0.00009 0.00008 0.00017 1.86205 A7 1.94749 0.00007 0.00120 0.00149 0.00267 1.95015 A8 1.90533 -0.00001 0.00088 -0.00079 0.00009 1.90542 A9 1.93173 -0.00002 -0.00187 0.00061 -0.00126 1.93047 A10 1.90007 -0.00006 0.00061 -0.00169 -0.00109 1.89898 A11 1.91492 -0.00000 -0.00038 0.00013 -0.00025 1.91468 A12 1.86204 0.00002 -0.00045 0.00015 -0.00030 1.86174 A13 1.93407 -0.00008 0.00033 0.00026 0.00057 1.93464 A14 1.88446 -0.00000 0.00092 -0.00071 0.00021 1.88467 A15 1.95176 0.00006 -0.00083 0.00042 -0.00040 1.95135 A16 1.87715 0.00005 0.00095 0.00055 0.00150 1.87864 A17 1.94283 0.00005 -0.00114 0.00074 -0.00039 1.94244 A18 1.86987 -0.00008 -0.00009 -0.00136 -0.00145 1.86841 A19 2.16723 0.00006 0.00061 0.00028 0.00087 2.16810 A20 2.03524 -0.00016 -0.00109 -0.00050 -0.00158 2.03365 A21 2.08070 0.00010 0.00047 0.00023 0.00070 2.08140 A22 2.15701 -0.00001 -0.00001 0.00031 0.00028 2.15729 A23 2.08219 0.00007 0.00024 0.00017 0.00041 2.08259 A24 2.04398 -0.00006 -0.00021 -0.00047 -0.00069 2.04330 A25 1.95291 0.00001 0.00055 0.00044 0.00098 1.95389 A26 1.92694 0.00004 -0.00009 -0.00048 -0.00057 1.92638 A27 1.92082 -0.00000 0.00121 -0.00028 0.00093 1.92174 A28 1.91360 -0.00003 -0.00101 -0.00076 -0.00176 1.91184 A29 1.90481 0.00005 0.00155 0.00052 0.00206 1.90687 A30 1.84138 -0.00006 -0.00235 0.00056 -0.00178 1.83960 A31 1.94200 -0.00006 -0.00196 0.00117 -0.00079 1.94121 A32 1.93625 -0.00012 0.00074 -0.00166 -0.00092 1.93533 A33 1.93527 -0.00002 -0.00112 0.00080 -0.00033 1.93494 A34 1.88209 0.00008 0.00065 -0.00001 0.00064 1.88272 A35 1.88232 0.00007 0.00130 -0.00024 0.00105 1.88337 A36 1.88357 0.00006 0.00054 -0.00007 0.00046 1.88403 D1 -1.06329 0.00004 0.00319 0.00362 0.00681 -1.05647 D2 1.03764 -0.00000 0.00528 0.00192 0.00721 1.04485 D3 3.08209 0.00001 0.00417 0.00198 0.00616 3.08825 D4 1.03741 0.00001 0.00522 0.00261 0.00783 1.04524 D5 3.13834 -0.00003 0.00731 0.00092 0.00822 -3.13662 D6 -1.10040 -0.00002 0.00620 0.00097 0.00717 -1.09322 D7 3.08008 0.00003 0.00441 0.00298 0.00740 3.08748 D8 -1.10218 -0.00000 0.00650 0.00128 0.00779 -1.09439 D9 0.94227 0.00000 0.00540 0.00134 0.00674 0.94901 D10 0.76072 -0.00003 -0.00281 -0.00265 -0.00546 0.75526 D11 2.89722 -0.00004 -0.00378 -0.00366 -0.00744 2.88978 D12 -1.36024 -0.00009 -0.00597 -0.00342 -0.00939 -1.36963 D13 -1.33795 -0.00003 -0.00495 -0.00223 -0.00719 -1.34513 D14 0.79855 -0.00004 -0.00593 -0.00324 -0.00916 0.78938 D15 2.82427 -0.00009 -0.00812 -0.00300 -0.01112 2.81316 D16 2.90511 -0.00004 -0.00540 -0.00139 -0.00679 2.89832 D17 -1.24158 -0.00005 -0.00637 -0.00240 -0.00877 -1.25035 D18 0.78415 -0.00010 -0.00856 -0.00216 -0.01073 0.77342 D19 0.77945 -0.00007 -0.00378 -0.00320 -0.00699 0.77246 D20 -1.27216 -0.00008 -0.00566 -0.00359 -0.00925 -1.28140 D21 2.95819 -0.00001 -0.00564 -0.00172 -0.00737 2.95082 D22 -1.32457 -0.00006 -0.00602 -0.00203 -0.00805 -1.33262 D23 2.90701 -0.00007 -0.00790 -0.00242 -0.01032 2.89670 D24 0.85418 -0.00001 -0.00788 -0.00056 -0.00844 0.84574 D25 2.92687 -0.00005 -0.00562 -0.00131 -0.00694 2.91993 D26 0.87526 -0.00006 -0.00750 -0.00170 -0.00920 0.86607 D27 -1.17758 0.00000 -0.00748 0.00016 -0.00732 -1.18489 D28 -0.24981 0.00007 0.00502 0.00181 0.00683 -0.24298 D29 2.88490 0.00008 0.00208 0.00352 0.00560 2.89050 D30 1.80626 0.00006 0.00687 0.00143 0.00830 1.81456 D31 -1.34221 0.00006 0.00393 0.00314 0.00707 -1.33514 D32 -2.43359 0.00002 0.00670 0.00052 0.00722 -2.42637 D33 0.70111 0.00002 0.00376 0.00223 0.00599 0.70711 D34 3.09688 0.00002 0.00792 -0.00614 0.00178 3.09865 D35 -1.09092 0.00000 0.00792 -0.00649 0.00144 -1.08949 D36 1.00185 -0.00001 0.00834 -0.00715 0.00119 1.00305 D37 -1.01244 -0.00000 0.00686 -0.00493 0.00193 -1.01051 D38 1.08294 -0.00002 0.00687 -0.00527 0.00159 1.08453 D39 -3.10746 -0.00003 0.00729 -0.00594 0.00134 -3.10612 D40 1.03531 0.00003 0.00732 -0.00468 0.00265 1.03795 D41 3.13069 0.00002 0.00733 -0.00502 0.00231 3.13300 D42 -1.05971 0.00000 0.00775 -0.00569 0.00206 -1.05765 D43 -0.02551 -0.00003 -0.00510 -0.00074 -0.00584 -0.03135 D44 3.11801 -0.00004 -0.00076 -0.00263 -0.00339 3.11462 D45 3.12313 -0.00003 -0.00209 -0.00248 -0.00457 3.11856 D46 -0.01653 -0.00005 0.00225 -0.00438 -0.00212 -0.01865 D47 -0.23556 0.00002 0.00396 0.00103 0.00499 -0.23057 D48 -2.37965 -0.00001 0.00441 0.00188 0.00629 -2.37336 D49 1.89460 0.00006 0.00691 0.00133 0.00824 1.90284 D50 2.90414 0.00004 -0.00030 0.00289 0.00259 2.90673 D51 0.76005 0.00001 0.00015 0.00373 0.00389 0.76394 D52 -1.24889 0.00007 0.00265 0.00319 0.00584 -1.24304 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.015061 0.001800 NO RMS Displacement 0.004528 0.001200 NO Predicted change in Energy=-7.667094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013031 0.016054 -0.003916 2 6 0 0.009447 -0.025753 1.526376 3 6 0 1.444375 -0.003392 2.075167 4 6 0 2.281606 1.025142 1.350075 5 6 0 1.924421 1.612479 0.208269 6 6 0 0.650143 1.295097 -0.529373 7 1 0 0.859932 1.203483 -1.600238 8 1 0 -0.041422 2.143392 -0.439186 9 1 0 2.577530 2.361320 -0.232152 10 1 0 3.229245 1.293159 1.812001 11 1 0 1.894150 -0.989780 1.889993 12 6 0 1.470888 0.225572 3.591953 13 1 0 2.492924 0.196595 3.978733 14 1 0 1.042929 1.199528 3.846898 15 1 0 0.892774 -0.542906 4.111876 16 1 0 -0.532721 0.843620 1.918558 17 1 0 -0.512614 -0.913612 1.895012 18 1 0 0.524410 -0.855478 -0.394221 19 1 0 -1.039008 -0.055954 -0.374518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531028 0.000000 3 C 2.539093 1.536453 0.000000 4 C 2.849019 2.509615 1.511488 0.000000 5 C 2.519388 2.844000 2.515311 1.332767 0.000000 6 C 1.533576 2.526111 3.016704 2.503372 1.506197 7 H 2.172624 3.465553 3.912380 3.279834 2.138016 8 H 2.171597 2.927663 3.624671 3.138216 2.136727 9 H 3.501910 3.922446 3.492796 2.091981 1.086869 10 H 3.929492 3.491162 2.221725 1.087763 2.092006 11 H 2.869832 2.147946 1.099795 2.121684 3.098526 12 C 3.895663 2.542751 1.534199 2.514477 3.684904 13 H 4.708917 3.497306 2.182434 2.764234 4.067472 14 H 4.164665 2.820323 2.178809 2.792644 3.766587 15 H 4.251195 2.780741 2.177963 3.466291 4.576912 16 H 2.156583 1.097071 2.156587 2.876902 3.090919 17 H 2.172507 1.093953 2.165816 3.444327 3.894274 18 H 1.095787 2.154605 2.769524 3.109186 2.900661 19 H 1.093234 2.171076 3.488683 3.894800 3.450394 6 7 8 9 10 6 C 0.000000 7 H 1.095060 0.000000 8 H 1.098180 1.744681 0.000000 9 H 2.222609 2.482416 2.636146 0.000000 10 H 3.483361 4.155125 4.060542 2.396719 0.000000 11 H 3.552682 4.249908 4.357554 4.024969 2.645821 12 C 4.336223 5.318686 4.713300 4.517726 2.720255 13 H 4.992552 5.899611 5.452608 4.735478 2.537588 14 H 4.394902 5.450211 4.520753 4.510367 2.988236 15 H 4.997831 5.973206 5.366664 5.490310 3.757613 16 H 2.755969 3.801435 2.736738 4.074632 3.790229 17 H 3.479661 4.310770 3.875019 4.979859 4.344909 18 H 2.158482 2.409641 3.052115 3.819601 4.098803 19 H 2.168536 2.587381 2.415881 4.352336 4.981863 11 12 13 14 15 11 H 0.000000 12 C 2.133752 0.000000 13 H 2.475651 1.093159 0.000000 14 H 3.057307 1.093955 1.767977 0.000000 15 H 2.477743 1.093204 1.767787 1.768852 0.000000 16 H 3.041690 2.682664 3.717189 2.515520 2.960597 17 H 2.407974 2.848092 3.822004 3.270311 2.650853 18 H 2.666807 4.237225 4.909647 4.741203 4.531920 19 H 3.821448 4.702311 5.611517 4.871453 4.908832 16 17 18 19 16 H 0.000000 17 H 1.757505 0.000000 18 H 3.058334 2.513839 0.000000 19 H 2.514708 2.482627 1.756105 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268425 -1.142043 -0.256292 2 6 0 0.198558 -1.230419 0.172891 3 6 0 1.025417 -0.060708 -0.382778 4 6 0 0.284076 1.246561 -0.221350 5 6 0 -1.011107 1.341754 0.078159 6 6 0 -1.915126 0.150352 0.256885 7 1 0 -2.865241 0.331211 -0.256660 8 1 0 -2.172873 0.047469 1.319420 9 1 0 -1.458362 2.324783 0.200234 10 1 0 0.866836 2.155184 -0.355604 11 1 0 1.172083 -0.229877 -1.459542 12 6 0 2.418706 0.006359 0.255982 13 1 0 3.013991 0.814614 -0.176864 14 1 0 2.345833 0.182816 1.333149 15 1 0 2.962159 -0.929944 0.104026 16 1 0 0.255045 -1.214414 1.268389 17 1 0 0.637781 -2.178816 -0.150154 18 1 0 -1.323663 -1.163268 -1.350479 19 1 0 -1.826178 -2.010895 0.103106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4912739 2.2878775 1.6612635 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.4726494433 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 19. 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 -1.268425 -1.142043 -0.256292 2 C 2 1.9255 1.100 0.198558 -1.230419 0.172891 3 C 3 1.9255 1.100 1.025417 -0.060708 -0.382778 4 C 4 1.9255 1.100 0.284076 1.246561 -0.221350 5 C 5 1.9255 1.100 -1.011107 1.341754 0.078159 6 C 6 1.9255 1.100 -1.915126 0.150352 0.256885 7 H 7 1.4430 1.100 -2.865241 0.331211 -0.256660 8 H 8 1.4430 1.100 -2.172873 0.047469 1.319420 9 H 9 1.4430 1.100 -1.458362 2.324783 0.200234 10 H 10 1.4430 1.100 0.866836 2.155184 -0.355604 11 H 11 1.4430 1.100 1.172083 -0.229877 -1.459542 12 C 12 1.9255 1.100 2.418706 0.006359 0.255982 13 H 13 1.4430 1.100 3.013991 0.814614 -0.176864 14 H 14 1.4430 1.100 2.345833 0.182816 1.333149 15 H 15 1.4430 1.100 2.962159 -0.929944 0.104026 16 H 16 1.4430 1.100 0.255045 -1.214414 1.268389 17 H 17 1.4430 1.100 0.637781 -2.178816 -0.150154 18 H 18 1.4430 1.100 -1.323663 -1.163268 -1.350479 19 H 19 1.4430 1.100 -1.826178 -2.010895 0.103106 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 1.12D-05 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557324/Gau-14398.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000034 0.000231 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5630700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1358. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1365 1358. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1358. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1365 1358. Error on total polarization charges = 0.01548 SCF Done: E(RB3LYP) = -274.046086146 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068035 0.000004239 0.000032032 2 6 0.000032531 0.000038504 0.000031761 3 6 -0.000005559 0.000016494 -0.000288921 4 6 -0.000052127 -0.000046849 0.000114053 5 6 -0.000048013 -0.000043047 -0.000047053 6 6 -0.000027016 0.000060328 0.000125616 7 1 0.000029667 -0.000045468 -0.000038483 8 1 0.000020895 0.000006393 -0.000013077 9 1 -0.000017812 0.000020292 0.000009599 10 1 0.000006151 -0.000014983 -0.000011981 11 1 0.000052583 -0.000017655 0.000035234 12 6 -0.000016905 0.000040004 0.000087433 13 1 -0.000008475 -0.000019151 0.000006287 14 1 -0.000000024 0.000010566 -0.000017817 15 1 0.000006235 -0.000002487 -0.000011200 16 1 -0.000012076 0.000012016 -0.000006335 17 1 -0.000003219 -0.000004635 0.000000590 18 1 -0.000005466 -0.000006111 -0.000007573 19 1 -0.000019404 -0.000008450 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288921 RMS 0.000052916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125031 RMS 0.000022591 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.06D-06 DEPred=-7.67D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 8.4853D-01 1.4670D-01 Trust test= 1.05D+00 RLast= 4.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00290 0.00452 0.00498 0.01112 0.01277 Eigenvalues --- 0.01735 0.02964 0.03001 0.03953 0.04235 Eigenvalues --- 0.04712 0.04923 0.05265 0.05459 0.05494 Eigenvalues --- 0.05810 0.06218 0.07820 0.08073 0.08203 Eigenvalues --- 0.09373 0.10074 0.12114 0.15024 0.15633 Eigenvalues --- 0.16000 0.16000 0.16011 0.16238 0.18528 Eigenvalues --- 0.19446 0.21505 0.27538 0.27619 0.28214 Eigenvalues --- 0.28985 0.30716 0.31272 0.31619 0.31898 Eigenvalues --- 0.31935 0.31960 0.31983 0.32056 0.32082 Eigenvalues --- 0.32106 0.32134 0.32883 0.33253 0.33425 Eigenvalues --- 0.54646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.64126717D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24054 -0.31409 0.07356 Iteration 1 RMS(Cart)= 0.00072770 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89322 -0.00005 0.00011 -0.00041 -0.00030 2.89293 R2 2.89804 -0.00003 -0.00014 0.00007 -0.00008 2.89796 R3 2.07074 0.00000 0.00000 -0.00002 -0.00002 2.07072 R4 2.06591 0.00002 0.00034 -0.00030 0.00004 2.06595 R5 2.90348 -0.00006 -0.00006 -0.00017 -0.00022 2.90325 R6 2.07316 0.00001 -0.00007 0.00010 0.00002 2.07318 R7 2.06727 0.00001 0.00032 -0.00033 -0.00000 2.06727 R8 2.85630 -0.00013 -0.00010 -0.00040 -0.00051 2.85579 R9 2.07831 0.00003 0.00000 0.00007 0.00008 2.07839 R10 2.89922 0.00007 0.00044 -0.00011 0.00033 2.89955 R11 2.51856 0.00000 0.00005 -0.00006 -0.00001 2.51855 R12 2.05557 -0.00000 0.00009 -0.00012 -0.00003 2.05555 R13 2.84630 -0.00007 -0.00012 -0.00013 -0.00025 2.84605 R14 2.05389 -0.00000 0.00011 -0.00013 -0.00002 2.05386 R15 2.06936 0.00005 0.00035 -0.00019 0.00016 2.06953 R16 2.07526 -0.00001 0.00008 -0.00013 -0.00005 2.07521 R17 2.06577 -0.00000 0.00024 -0.00030 -0.00005 2.06572 R18 2.06728 0.00000 -0.00000 -0.00002 -0.00002 2.06726 R19 2.06586 -0.00001 0.00019 -0.00025 -0.00006 2.06580 A1 1.93788 -0.00001 0.00025 -0.00025 0.00001 1.93789 A2 1.90403 0.00001 -0.00003 0.00015 0.00012 1.90414 A3 1.92924 -0.00000 0.00011 -0.00029 -0.00018 1.92906 A4 1.90626 0.00001 -0.00027 0.00034 0.00007 1.90633 A5 1.92262 0.00001 -0.00010 0.00014 0.00004 1.92267 A6 1.86205 -0.00001 0.00002 -0.00008 -0.00006 1.86199 A7 1.95015 -0.00002 0.00038 -0.00043 -0.00005 1.95010 A8 1.90542 0.00000 -0.00017 0.00013 -0.00004 1.90538 A9 1.93047 0.00000 0.00011 -0.00014 -0.00004 1.93043 A10 1.89898 0.00001 -0.00039 0.00049 0.00010 1.89907 A11 1.91468 0.00001 0.00002 0.00000 0.00002 1.91470 A12 1.86174 -0.00000 0.00002 -0.00001 0.00002 1.86175 A13 1.93464 0.00004 0.00007 -0.00000 0.00006 1.93470 A14 1.88467 0.00003 -0.00015 0.00092 0.00077 1.88545 A15 1.95135 -0.00005 0.00008 -0.00067 -0.00059 1.95076 A16 1.87864 -0.00000 0.00015 0.00020 0.00036 1.87900 A17 1.94244 -0.00001 0.00015 -0.00052 -0.00037 1.94207 A18 1.86841 0.00000 -0.00033 0.00017 -0.00016 1.86825 A19 2.16810 -0.00002 0.00008 -0.00018 -0.00010 2.16800 A20 2.03365 0.00001 -0.00014 0.00014 0.00000 2.03365 A21 2.08140 0.00001 0.00007 0.00004 0.00010 2.08151 A22 2.15729 0.00000 0.00007 -0.00002 0.00005 2.15734 A23 2.08259 0.00001 0.00005 0.00000 0.00005 2.08264 A24 2.04330 -0.00001 -0.00012 0.00001 -0.00010 2.04319 A25 1.95389 0.00000 0.00012 -0.00007 0.00005 1.95394 A26 1.92638 -0.00002 -0.00012 -0.00033 -0.00045 1.92593 A27 1.92174 0.00002 -0.00004 0.00052 0.00047 1.92222 A28 1.91184 -0.00000 -0.00020 -0.00017 -0.00037 1.91147 A29 1.90687 -0.00001 0.00016 0.00008 0.00024 1.90711 A30 1.83960 0.00001 0.00009 -0.00003 0.00006 1.83966 A31 1.94121 0.00001 0.00024 -0.00021 0.00003 1.94125 A32 1.93533 -0.00002 -0.00038 0.00022 -0.00017 1.93516 A33 1.93494 -0.00001 0.00017 -0.00032 -0.00015 1.93478 A34 1.88272 0.00001 0.00001 0.00016 0.00018 1.88290 A35 1.88337 -0.00001 -0.00003 -0.00001 -0.00004 1.88333 A36 1.88403 0.00002 -0.00001 0.00017 0.00017 1.88419 D1 -1.05647 -0.00001 0.00094 -0.00092 0.00002 -1.05646 D2 1.04485 0.00000 0.00058 -0.00050 0.00007 1.04492 D3 3.08825 0.00000 0.00057 -0.00052 0.00005 3.08829 D4 1.04524 -0.00000 0.00074 -0.00056 0.00019 1.04543 D5 -3.13662 0.00000 0.00038 -0.00013 0.00024 -3.13637 D6 -1.09322 0.00000 0.00037 -0.00015 0.00022 -1.09300 D7 3.08748 -0.00001 0.00081 -0.00073 0.00008 3.08755 D8 -1.09439 0.00000 0.00045 -0.00031 0.00014 -1.09425 D9 0.94901 -0.00000 0.00044 -0.00033 0.00011 0.94912 D10 0.75526 0.00001 -0.00070 0.00020 -0.00049 0.75477 D11 2.88978 -0.00001 -0.00096 -0.00029 -0.00125 2.88852 D12 -1.36963 0.00000 -0.00095 -0.00021 -0.00116 -1.37080 D13 -1.34513 0.00001 -0.00064 -0.00005 -0.00069 -1.34583 D14 0.78938 -0.00001 -0.00091 -0.00055 -0.00145 0.78793 D15 2.81316 -0.00000 -0.00090 -0.00047 -0.00136 2.81179 D16 2.89832 0.00000 -0.00045 -0.00023 -0.00069 2.89763 D17 -1.25035 -0.00001 -0.00072 -0.00073 -0.00145 -1.25180 D18 0.77342 -0.00000 -0.00071 -0.00065 -0.00136 0.77207 D19 0.77246 0.00003 -0.00085 0.00120 0.00034 0.77281 D20 -1.28140 -0.00001 -0.00099 0.00040 -0.00059 -1.28199 D21 2.95082 0.00000 -0.00054 0.00001 -0.00053 2.95029 D22 -1.33262 0.00003 -0.00062 0.00099 0.00037 -1.33225 D23 2.89670 -0.00001 -0.00075 0.00019 -0.00056 2.89614 D24 0.84574 0.00000 -0.00031 -0.00020 -0.00050 0.84523 D25 2.91993 0.00002 -0.00044 0.00072 0.00028 2.92021 D26 0.86607 -0.00001 -0.00057 -0.00008 -0.00065 0.86541 D27 -1.18489 -0.00001 -0.00012 -0.00047 -0.00059 -1.18549 D28 -0.24298 -0.00002 0.00055 -0.00064 -0.00010 -0.24307 D29 2.89050 -0.00002 0.00089 -0.00079 0.00010 2.89060 D30 1.81456 0.00003 0.00049 0.00059 0.00109 1.81565 D31 -1.33514 0.00003 0.00084 0.00044 0.00128 -1.33386 D32 -2.42637 0.00002 0.00027 0.00062 0.00090 -2.42548 D33 0.70711 0.00003 0.00062 0.00047 0.00109 0.70820 D34 3.09865 -0.00001 -0.00130 -0.00012 -0.00142 3.09723 D35 -1.08949 0.00000 -0.00139 0.00009 -0.00129 -1.09078 D36 1.00305 0.00000 -0.00154 0.00024 -0.00130 1.00175 D37 -1.01051 -0.00001 -0.00104 -0.00102 -0.00206 -1.01258 D38 1.08453 0.00000 -0.00112 -0.00081 -0.00193 1.08260 D39 -3.10612 0.00000 -0.00127 -0.00066 -0.00193 -3.10805 D40 1.03795 -0.00001 -0.00097 -0.00097 -0.00193 1.03602 D41 3.13300 -0.00001 -0.00105 -0.00075 -0.00180 3.13120 D42 -1.05765 -0.00001 -0.00120 -0.00061 -0.00180 -1.05945 D43 -0.03135 0.00001 -0.00029 -0.00018 -0.00047 -0.03182 D44 3.11462 0.00000 -0.00065 0.00008 -0.00057 3.11405 D45 3.11856 0.00001 -0.00064 -0.00002 -0.00067 3.11789 D46 -0.01865 -0.00000 -0.00100 0.00023 -0.00077 -0.01943 D47 -0.23057 -0.00001 0.00033 0.00042 0.00075 -0.22982 D48 -2.37336 0.00002 0.00055 0.00100 0.00155 -2.37182 D49 1.90284 0.00001 0.00047 0.00108 0.00155 1.90439 D50 2.90673 0.00000 0.00069 0.00017 0.00086 2.90758 D51 0.76394 0.00003 0.00090 0.00075 0.00165 0.76559 D52 -1.24304 0.00002 0.00083 0.00083 0.00166 -1.24139 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002721 0.001800 NO RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-2.766295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013069 0.016096 -0.003722 2 6 0 0.009759 -0.025983 1.526400 3 6 0 1.444731 -0.003756 2.074749 4 6 0 2.281580 1.025017 1.350114 5 6 0 1.924019 1.612773 0.208648 6 6 0 0.650018 1.295168 -0.529101 7 1 0 0.860537 1.202782 -1.599844 8 1 0 -0.041538 2.143539 -0.439913 9 1 0 2.576603 2.362284 -0.231379 10 1 0 3.229348 1.292775 1.811893 11 1 0 1.894966 -0.990093 1.890178 12 6 0 1.470808 0.225748 3.591640 13 1 0 2.492560 0.195352 3.978987 14 1 0 1.044062 1.200420 3.845838 15 1 0 0.891334 -0.541778 4.111387 16 1 0 -0.532363 0.843327 1.918821 17 1 0 -0.512219 -0.913920 1.894956 18 1 0 0.524067 -0.855433 -0.394425 19 1 0 -1.039225 -0.055751 -0.373920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530870 0.000000 3 C 2.538821 1.536334 0.000000 4 C 2.848895 2.509352 1.511220 0.000000 5 C 2.519283 2.843656 2.514998 1.332761 0.000000 6 C 1.533536 2.525956 3.016422 2.503283 1.506063 7 H 2.172330 3.465124 3.911476 3.279209 2.137692 8 H 2.171886 2.928453 3.625381 3.138815 2.136763 9 H 3.501832 3.922026 3.492492 2.091995 1.086856 10 H 3.929330 3.490899 2.221473 1.087749 2.092051 11 H 2.870516 2.148452 1.099836 2.121747 3.098919 12 C 3.895185 2.542292 1.534376 2.514084 3.684274 13 H 4.708745 3.496923 2.182594 2.764748 4.067897 14 H 4.164044 2.820220 2.178838 2.791211 3.764773 15 H 4.250092 2.779456 2.177983 3.465871 4.576014 16 H 2.156420 1.097082 2.156562 2.876580 3.090397 17 H 2.172339 1.093951 2.165728 3.444074 3.893978 18 H 1.095776 2.154546 2.769440 3.109399 2.900966 19 H 1.093255 2.170823 3.488370 3.894625 3.450242 6 7 8 9 10 6 C 0.000000 7 H 1.095146 0.000000 8 H 1.098151 1.744765 0.000000 9 H 2.222410 2.482342 2.635526 0.000000 10 H 3.483275 4.154433 4.061172 2.396849 0.000000 11 H 3.553199 4.249588 4.358786 4.025428 2.645410 12 C 4.335650 5.317756 4.713653 4.516973 2.720019 13 H 4.992736 5.899303 5.453784 4.736016 2.538404 14 H 4.393671 5.448775 4.520582 4.508028 2.986794 15 H 4.996672 5.971817 5.366144 5.489383 3.757601 16 H 2.755813 3.801366 2.737715 4.073851 3.789974 17 H 3.479499 4.310280 3.875720 4.979522 4.344620 18 H 2.158491 2.408837 3.052181 3.820104 4.098925 19 H 2.168549 2.587642 2.415907 4.352175 4.981668 11 12 13 14 15 11 H 0.000000 12 C 2.133812 0.000000 13 H 2.474980 1.093132 0.000000 14 H 3.057286 1.093945 1.768060 0.000000 15 H 2.478313 1.093172 1.767715 1.768925 0.000000 16 H 3.042067 2.681869 3.716761 2.515159 2.958508 17 H 2.408394 2.847802 3.821304 3.270839 2.649720 18 H 2.667753 4.237214 4.909771 4.740966 4.531623 19 H 3.822122 4.701614 5.611093 4.870772 4.907266 16 17 18 19 16 H 0.000000 17 H 1.757524 0.000000 18 H 3.058257 2.513678 0.000000 19 H 2.514342 2.482336 1.756074 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268327 -1.142012 -0.256108 2 6 0 0.198579 -1.230265 0.172799 3 6 0 1.025199 -0.060724 -0.383256 4 6 0 0.284227 1.246417 -0.221610 5 6 0 -1.010837 1.341656 0.078376 6 6 0 -1.914947 0.150458 0.256862 7 1 0 -2.864544 0.331457 -0.257773 8 1 0 -2.173779 0.047886 1.319134 9 1 0 -1.457930 2.324656 0.201157 10 1 0 0.867011 2.154946 -0.356281 11 1 0 1.172629 -0.229719 -1.459985 12 6 0 2.418306 0.006296 0.256331 13 1 0 3.014493 0.813374 -0.177402 14 1 0 2.344719 0.184395 1.333169 15 1 0 2.961032 -0.930654 0.106010 16 1 0 0.255201 -1.214079 1.268299 17 1 0 0.637733 -2.178721 -0.150160 18 1 0 -1.323894 -1.163657 -1.350261 19 1 0 -1.825872 -2.010843 0.103730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4915133 2.2883518 1.6616403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.4910831239 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 19. 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 -1.268327 -1.142012 -0.256108 2 C 2 1.9255 1.100 0.198579 -1.230265 0.172799 3 C 3 1.9255 1.100 1.025199 -0.060724 -0.383256 4 C 4 1.9255 1.100 0.284227 1.246417 -0.221610 5 C 5 1.9255 1.100 -1.010837 1.341656 0.078376 6 C 6 1.9255 1.100 -1.914947 0.150458 0.256862 7 H 7 1.4430 1.100 -2.864544 0.331457 -0.257773 8 H 8 1.4430 1.100 -2.173779 0.047886 1.319134 9 H 9 1.4430 1.100 -1.457930 2.324656 0.201157 10 H 10 1.4430 1.100 0.867011 2.154946 -0.356281 11 H 11 1.4430 1.100 1.172629 -0.229719 -1.459985 12 C 12 1.9255 1.100 2.418306 0.006296 0.256331 13 H 13 1.4430 1.100 3.014493 0.813374 -0.177402 14 H 14 1.4430 1.100 2.344719 0.184395 1.333169 15 H 15 1.4430 1.100 2.961032 -0.930654 0.106010 16 H 16 1.4430 1.100 0.255201 -1.214079 1.268299 17 H 17 1.4430 1.100 0.637733 -2.178721 -0.150160 18 H 18 1.4430 1.100 -1.323894 -1.163657 -1.350261 19 H 19 1.4430 1.100 -1.825872 -2.010843 0.103730 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 1.12D-05 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557324/Gau-14398.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000053 0.000024 0.000027 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5647152. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1326 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1129 490. Error on total polarization charges = 0.01548 SCF Done: E(RB3LYP) = -274.046086466 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016007 0.000010420 -0.000004252 2 6 0.000018387 -0.000026001 0.000020927 3 6 -0.000031717 0.000019266 -0.000048879 4 6 0.000020009 -0.000024448 0.000025823 5 6 -0.000008743 0.000003023 -0.000010389 6 6 -0.000000284 0.000006732 -0.000010551 7 1 0.000003944 -0.000006002 -0.000008330 8 1 0.000004019 -0.000000836 0.000005364 9 1 0.000002633 0.000013085 0.000000506 10 1 0.000005852 0.000010906 -0.000004567 11 1 -0.000003351 0.000002219 0.000001773 12 6 0.000005864 0.000006233 0.000027483 13 1 0.000007435 -0.000001480 0.000012022 14 1 -0.000001971 0.000004092 -0.000004357 15 1 -0.000005854 -0.000010716 0.000007978 16 1 0.000005278 0.000005128 0.000001954 17 1 -0.000006602 -0.000003266 0.000008690 18 1 0.000006354 -0.000003448 -0.000004163 19 1 -0.000005245 -0.000004907 -0.000017031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048879 RMS 0.000013270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041642 RMS 0.000007313 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.20D-07 DEPred=-2.77D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.91D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00279 0.00458 0.00492 0.01052 0.01279 Eigenvalues --- 0.01700 0.02983 0.03001 0.03998 0.04337 Eigenvalues --- 0.04716 0.04915 0.05268 0.05455 0.05498 Eigenvalues --- 0.05778 0.06165 0.07725 0.08085 0.08273 Eigenvalues --- 0.09374 0.10077 0.12136 0.14998 0.15723 Eigenvalues --- 0.15873 0.16000 0.16005 0.16165 0.18301 Eigenvalues --- 0.19484 0.21435 0.27064 0.27632 0.28281 Eigenvalues --- 0.28368 0.30809 0.31493 0.31768 0.31922 Eigenvalues --- 0.31947 0.31951 0.31999 0.32101 0.32113 Eigenvalues --- 0.32177 0.32406 0.33137 0.33291 0.33547 Eigenvalues --- 0.54759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.56096731D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05680 -0.05190 -0.01094 0.00605 Iteration 1 RMS(Cart)= 0.00011862 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89293 0.00003 -0.00000 0.00009 0.00009 2.89302 R2 2.89796 0.00001 -0.00002 0.00006 0.00004 2.89800 R3 2.07072 0.00001 -0.00000 0.00003 0.00003 2.07074 R4 2.06595 0.00001 0.00002 0.00001 0.00004 2.06599 R5 2.90325 -0.00001 -0.00003 -0.00002 -0.00005 2.90320 R6 2.07318 0.00000 -0.00000 0.00002 0.00002 2.07320 R7 2.06727 0.00001 0.00002 0.00001 0.00003 2.06729 R8 2.85579 0.00001 -0.00003 0.00002 -0.00001 2.85578 R9 2.07839 -0.00000 0.00001 -0.00001 -0.00000 2.07839 R10 2.89955 0.00004 0.00003 0.00012 0.00015 2.89970 R11 2.51855 0.00002 0.00000 0.00004 0.00004 2.51859 R12 2.05555 0.00001 0.00000 0.00002 0.00002 2.05557 R13 2.84605 0.00001 -0.00002 0.00003 0.00002 2.84606 R14 2.05386 0.00001 0.00000 0.00003 0.00003 2.05389 R15 2.06953 0.00001 0.00003 0.00001 0.00003 2.06956 R16 2.07521 -0.00000 0.00000 -0.00001 -0.00001 2.07520 R17 2.06572 0.00001 0.00001 0.00002 0.00003 2.06575 R18 2.06726 0.00000 0.00000 0.00001 0.00001 2.06727 R19 2.06580 0.00001 0.00001 0.00003 0.00004 2.06584 A1 1.93789 -0.00000 -0.00001 0.00001 -0.00000 1.93789 A2 1.90414 -0.00000 -0.00001 -0.00003 -0.00003 1.90411 A3 1.92906 0.00001 0.00003 0.00011 0.00013 1.92919 A4 1.90633 -0.00000 -0.00001 -0.00005 -0.00006 1.90626 A5 1.92267 -0.00000 0.00000 0.00001 0.00001 1.92268 A6 1.86199 -0.00000 -0.00000 -0.00004 -0.00005 1.86194 A7 1.95010 0.00000 -0.00001 -0.00001 -0.00002 1.95008 A8 1.90538 0.00000 -0.00002 -0.00001 -0.00003 1.90535 A9 1.93043 0.00000 0.00003 0.00007 0.00010 1.93053 A10 1.89907 -0.00001 -0.00001 -0.00008 -0.00009 1.89899 A11 1.91470 0.00000 0.00001 0.00004 0.00005 1.91475 A12 1.86175 -0.00000 0.00001 -0.00001 -0.00001 1.86175 A13 1.93470 0.00001 0.00000 0.00006 0.00006 1.93476 A14 1.88545 -0.00000 0.00003 -0.00004 -0.00001 1.88543 A15 1.95076 -0.00000 -0.00002 0.00002 -0.00000 1.95076 A16 1.87900 -0.00000 0.00001 -0.00001 -0.00000 1.87900 A17 1.94207 -0.00000 -0.00000 0.00001 0.00000 1.94207 A18 1.86825 -0.00000 -0.00001 -0.00004 -0.00005 1.86820 A19 2.16800 -0.00001 -0.00001 -0.00004 -0.00005 2.16795 A20 2.03365 0.00002 0.00001 0.00009 0.00010 2.03376 A21 2.08151 -0.00001 0.00000 -0.00005 -0.00005 2.08145 A22 2.15734 0.00000 0.00000 0.00002 0.00002 2.15737 A23 2.08264 -0.00000 0.00000 -0.00001 -0.00001 2.08263 A24 2.04319 -0.00000 -0.00001 -0.00001 -0.00001 2.04318 A25 1.95394 0.00000 -0.00000 0.00002 0.00002 1.95396 A26 1.92593 -0.00000 -0.00003 -0.00000 -0.00003 1.92590 A27 1.92222 -0.00000 0.00001 -0.00001 0.00000 1.92222 A28 1.91147 0.00000 -0.00001 0.00001 0.00000 1.91147 A29 1.90711 -0.00000 -0.00000 -0.00005 -0.00005 1.90706 A30 1.83966 0.00000 0.00004 0.00002 0.00006 1.83971 A31 1.94125 0.00001 0.00003 0.00004 0.00007 1.94132 A32 1.93516 -0.00001 -0.00003 -0.00003 -0.00006 1.93511 A33 1.93478 0.00000 0.00001 -0.00002 -0.00001 1.93478 A34 1.88290 -0.00000 0.00000 0.00001 0.00001 1.88291 A35 1.88333 -0.00001 -0.00002 -0.00002 -0.00004 1.88330 A36 1.88419 0.00000 0.00000 0.00002 0.00002 1.88421 D1 -1.05646 0.00000 -0.00002 0.00006 0.00004 -1.05642 D2 1.04492 -0.00000 -0.00006 -0.00005 -0.00011 1.04481 D3 3.08829 0.00000 -0.00004 -0.00003 -0.00008 3.08822 D4 1.04543 0.00000 -0.00004 -0.00002 -0.00006 1.04537 D5 -3.13637 -0.00001 -0.00008 -0.00013 -0.00021 -3.13658 D6 -1.09300 -0.00000 -0.00006 -0.00011 -0.00018 -1.09318 D7 3.08755 0.00000 -0.00004 -0.00003 -0.00007 3.08749 D8 -1.09425 -0.00000 -0.00007 -0.00014 -0.00021 -1.09446 D9 0.94912 -0.00000 -0.00006 -0.00012 -0.00018 0.94894 D10 0.75477 -0.00001 -0.00000 -0.00012 -0.00012 0.75465 D11 2.88852 -0.00000 -0.00004 -0.00009 -0.00012 2.88840 D12 -1.37080 -0.00000 -0.00000 -0.00007 -0.00007 -1.37087 D13 -1.34583 -0.00000 0.00001 -0.00005 -0.00004 -1.34586 D14 0.78793 -0.00000 -0.00002 -0.00002 -0.00004 0.78789 D15 2.81179 0.00000 0.00001 -0.00000 0.00001 2.81180 D16 2.89763 0.00000 0.00002 0.00003 0.00006 2.89769 D17 -1.25180 0.00000 -0.00001 0.00006 0.00005 -1.25175 D18 0.77207 0.00001 0.00002 0.00008 0.00010 0.77217 D19 0.77281 -0.00000 0.00005 -0.00002 0.00003 0.77283 D20 -1.28199 -0.00000 0.00002 -0.00002 0.00000 -1.28199 D21 2.95029 -0.00000 0.00004 0.00004 0.00008 2.95037 D22 -1.33225 0.00000 0.00009 0.00005 0.00014 -1.33212 D23 2.89614 -0.00000 0.00006 0.00005 0.00011 2.89625 D24 0.84523 0.00000 0.00007 0.00011 0.00019 0.84542 D25 2.92021 0.00000 0.00008 0.00009 0.00017 2.92038 D26 0.86541 0.00000 0.00005 0.00009 0.00014 0.86556 D27 -1.18549 0.00001 0.00006 0.00015 0.00022 -1.18527 D28 -0.24307 0.00000 -0.00006 0.00010 0.00004 -0.24304 D29 2.89060 -0.00000 -0.00000 -0.00016 -0.00017 2.89044 D30 1.81565 0.00000 -0.00002 0.00008 0.00005 1.81571 D31 -1.33386 -0.00000 0.00004 -0.00018 -0.00015 -1.33401 D32 -2.42548 -0.00000 -0.00003 0.00003 -0.00001 -2.42548 D33 0.70820 -0.00000 0.00002 -0.00023 -0.00021 0.70799 D34 3.09723 -0.00000 -0.00021 -0.00000 -0.00022 3.09701 D35 -1.09078 -0.00000 -0.00021 0.00001 -0.00020 -1.09098 D36 1.00175 -0.00001 -0.00022 0.00000 -0.00021 1.00154 D37 -1.01258 0.00000 -0.00023 0.00009 -0.00014 -1.01271 D38 1.08260 0.00000 -0.00023 0.00011 -0.00012 1.08249 D39 -3.10805 0.00000 -0.00023 0.00010 -0.00013 -3.10818 D40 1.03602 0.00000 -0.00023 0.00006 -0.00017 1.03585 D41 3.13120 0.00000 -0.00022 0.00007 -0.00015 3.13105 D42 -1.05945 -0.00000 -0.00023 0.00007 -0.00016 -1.05962 D43 -0.03182 -0.00000 0.00004 -0.00020 -0.00017 -0.03199 D44 3.11405 -0.00001 -0.00004 -0.00024 -0.00027 3.11377 D45 3.11789 -0.00000 -0.00002 0.00006 0.00004 3.11793 D46 -0.01943 -0.00000 -0.00009 0.00003 -0.00007 -0.01949 D47 -0.22982 0.00000 -0.00000 0.00019 0.00019 -0.22964 D48 -2.37182 0.00000 0.00004 0.00017 0.00021 -2.37161 D49 1.90439 -0.00000 0.00000 0.00017 0.00017 1.90456 D50 2.90758 0.00000 0.00007 0.00022 0.00029 2.90787 D51 0.76559 0.00000 0.00011 0.00020 0.00031 0.76591 D52 -1.24139 0.00000 0.00007 0.00020 0.00027 -1.24111 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.779713D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5335 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5363 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,17) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5112 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0998 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5344 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3328 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5061 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0951 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0982 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0931 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0939 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.0329 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.0994 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.5268 -DE/DX = 0.0 ! ! A4 A(6,1,18) 109.2246 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.1608 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.6842 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7326 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.17 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.6057 -DE/DX = 0.0 ! ! A10 A(3,2,16) 108.809 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.7042 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.6706 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8502 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.0282 -DE/DX = 0.0 ! ! A15 A(2,3,12) 111.7706 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.6588 -DE/DX = 0.0 ! ! A17 A(4,3,12) 111.2725 -DE/DX = 0.0 ! ! A18 A(11,3,12) 107.0428 -DE/DX = 0.0 ! ! A19 A(3,4,5) 124.2172 -DE/DX = 0.0 ! ! A20 A(3,4,10) 116.5197 -DE/DX = 0.0 ! ! A21 A(5,4,10) 119.2616 -DE/DX = 0.0 ! ! A22 A(4,5,6) 123.6067 -DE/DX = 0.0 ! ! A23 A(4,5,9) 119.3266 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.0663 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.9524 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.3477 -DE/DX = 0.0 ! ! A27 A(1,6,8) 110.135 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.5189 -DE/DX = 0.0 ! ! A29 A(5,6,8) 109.2693 -DE/DX = 0.0 ! ! A30 A(7,6,8) 105.4046 -DE/DX = 0.0 ! ! A31 A(3,12,13) 111.2253 -DE/DX = 0.0 ! ! A32 A(3,12,14) 110.8767 -DE/DX = 0.0 ! ! A33 A(3,12,15) 110.855 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.8822 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.9071 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.9564 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.5306 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 59.8696 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 176.9461 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 59.8988 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -179.701 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -62.6245 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 176.9038 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -62.696 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 54.3805 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 43.245 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 165.5001 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -78.5409 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) -77.1102 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 45.1449 -DE/DX = 0.0 ! ! D15 D(18,1,6,8) 161.1039 -DE/DX = 0.0 ! ! D16 D(19,1,6,5) 166.0222 -DE/DX = 0.0 ! ! D17 D(19,1,6,7) -71.7227 -DE/DX = 0.0 ! ! D18 D(19,1,6,8) 44.2363 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 44.2785 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) -73.4526 -DE/DX = 0.0 ! ! D21 D(1,2,3,12) 169.0394 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -76.3326 -DE/DX = 0.0 ! ! D23 D(16,2,3,11) 165.9363 -DE/DX = 0.0 ! ! D24 D(16,2,3,12) 48.4283 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 167.3156 -DE/DX = 0.0 ! ! D26 D(17,2,3,11) 49.5845 -DE/DX = 0.0 ! ! D27 D(17,2,3,12) -67.9235 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -13.9271 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 165.6193 -DE/DX = 0.0 ! ! D30 D(11,3,4,5) 104.0292 -DE/DX = 0.0 ! ! D31 D(11,3,4,10) -76.4245 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -138.9695 -DE/DX = 0.0 ! ! D33 D(12,3,4,10) 40.5769 -DE/DX = 0.0 ! ! D34 D(2,3,12,13) 177.4581 -DE/DX = 0.0 ! ! D35 D(2,3,12,14) -62.497 -DE/DX = 0.0 ! ! D36 D(2,3,12,15) 57.3962 -DE/DX = 0.0 ! ! D37 D(4,3,12,13) -58.0163 -DE/DX = 0.0 ! ! D38 D(4,3,12,14) 62.0286 -DE/DX = 0.0 ! ! D39 D(4,3,12,15) -178.0782 -DE/DX = 0.0 ! ! D40 D(11,3,12,13) 59.3596 -DE/DX = 0.0 ! ! D41 D(11,3,12,14) 179.4045 -DE/DX = 0.0 ! ! D42 D(11,3,12,15) -60.7022 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -1.8232 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) 178.4217 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 178.6421 -DE/DX = 0.0 ! ! D46 D(10,4,5,9) -1.1131 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -13.168 -DE/DX = 0.0 ! ! D48 D(4,5,6,7) -135.895 -DE/DX = 0.0 ! ! D49 D(4,5,6,8) 109.1134 -DE/DX = 0.0 ! ! D50 D(9,5,6,1) 166.5923 -DE/DX = 0.0 ! ! D51 D(9,5,6,7) 43.8652 -DE/DX = 0.0 ! ! D52 D(9,5,6,8) -71.1263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013069 0.016096 -0.003722 2 6 0 0.009759 -0.025983 1.526400 3 6 0 1.444731 -0.003756 2.074749 4 6 0 2.281580 1.025017 1.350114 5 6 0 1.924019 1.612773 0.208648 6 6 0 0.650018 1.295168 -0.529101 7 1 0 0.860537 1.202782 -1.599844 8 1 0 -0.041538 2.143539 -0.439913 9 1 0 2.576603 2.362284 -0.231379 10 1 0 3.229348 1.292775 1.811893 11 1 0 1.894966 -0.990093 1.890178 12 6 0 1.470808 0.225748 3.591640 13 1 0 2.492560 0.195352 3.978987 14 1 0 1.044062 1.200420 3.845838 15 1 0 0.891334 -0.541778 4.111387 16 1 0 -0.532363 0.843327 1.918821 17 1 0 -0.512219 -0.913920 1.894956 18 1 0 0.524067 -0.855433 -0.394425 19 1 0 -1.039225 -0.055751 -0.373920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530870 0.000000 3 C 2.538821 1.536334 0.000000 4 C 2.848895 2.509352 1.511220 0.000000 5 C 2.519283 2.843656 2.514998 1.332761 0.000000 6 C 1.533536 2.525956 3.016422 2.503283 1.506063 7 H 2.172330 3.465124 3.911476 3.279209 2.137692 8 H 2.171886 2.928453 3.625381 3.138815 2.136763 9 H 3.501832 3.922026 3.492492 2.091995 1.086856 10 H 3.929330 3.490899 2.221473 1.087749 2.092051 11 H 2.870516 2.148452 1.099836 2.121747 3.098919 12 C 3.895185 2.542292 1.534376 2.514084 3.684274 13 H 4.708745 3.496923 2.182594 2.764748 4.067897 14 H 4.164044 2.820220 2.178838 2.791211 3.764773 15 H 4.250092 2.779456 2.177983 3.465871 4.576014 16 H 2.156420 1.097082 2.156562 2.876580 3.090397 17 H 2.172339 1.093951 2.165728 3.444074 3.893978 18 H 1.095776 2.154546 2.769440 3.109399 2.900966 19 H 1.093255 2.170823 3.488370 3.894625 3.450242 6 7 8 9 10 6 C 0.000000 7 H 1.095146 0.000000 8 H 1.098151 1.744765 0.000000 9 H 2.222410 2.482342 2.635526 0.000000 10 H 3.483275 4.154433 4.061172 2.396849 0.000000 11 H 3.553199 4.249588 4.358786 4.025428 2.645410 12 C 4.335650 5.317756 4.713653 4.516973 2.720019 13 H 4.992736 5.899303 5.453784 4.736016 2.538404 14 H 4.393671 5.448775 4.520582 4.508028 2.986794 15 H 4.996672 5.971817 5.366144 5.489383 3.757601 16 H 2.755813 3.801366 2.737715 4.073851 3.789974 17 H 3.479499 4.310280 3.875720 4.979522 4.344620 18 H 2.158491 2.408837 3.052181 3.820104 4.098925 19 H 2.168549 2.587642 2.415907 4.352175 4.981668 11 12 13 14 15 11 H 0.000000 12 C 2.133812 0.000000 13 H 2.474980 1.093132 0.000000 14 H 3.057286 1.093945 1.768060 0.000000 15 H 2.478313 1.093172 1.767715 1.768925 0.000000 16 H 3.042067 2.681869 3.716761 2.515159 2.958508 17 H 2.408394 2.847802 3.821304 3.270839 2.649720 18 H 2.667753 4.237214 4.909771 4.740966 4.531623 19 H 3.822122 4.701614 5.611093 4.870772 4.907266 16 17 18 19 16 H 0.000000 17 H 1.757524 0.000000 18 H 3.058257 2.513678 0.000000 19 H 2.514342 2.482336 1.756074 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268327 -1.142012 -0.256108 2 6 0 0.198579 -1.230265 0.172799 3 6 0 1.025199 -0.060724 -0.383256 4 6 0 0.284227 1.246417 -0.221610 5 6 0 -1.010837 1.341656 0.078376 6 6 0 -1.914947 0.150458 0.256862 7 1 0 -2.864544 0.331457 -0.257773 8 1 0 -2.173779 0.047886 1.319134 9 1 0 -1.457930 2.324656 0.201157 10 1 0 0.867011 2.154946 -0.356281 11 1 0 1.172629 -0.229719 -1.459985 12 6 0 2.418306 0.006296 0.256331 13 1 0 3.014493 0.813374 -0.177402 14 1 0 2.344719 0.184395 1.333169 15 1 0 2.961032 -0.930654 0.106010 16 1 0 0.255201 -1.214079 1.268299 17 1 0 0.637733 -2.178721 -0.150160 18 1 0 -1.323894 -1.163657 -1.350261 19 1 0 -1.825872 -2.010843 0.103730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4915133 2.2883518 1.6616403 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17294 -10.16600 -10.16453 -10.16205 -10.16159 Alpha occ. eigenvalues -- -10.16002 -10.15618 -0.83819 -0.76539 -0.74179 Alpha occ. eigenvalues -- -0.67766 -0.60172 -0.59418 -0.51466 -0.49079 Alpha occ. eigenvalues -- -0.44190 -0.43786 -0.43035 -0.39574 -0.39381 Alpha occ. eigenvalues -- -0.37401 -0.36773 -0.35475 -0.32764 -0.31516 Alpha occ. eigenvalues -- -0.30277 -0.24750 Alpha virt. eigenvalues -- -0.00172 0.01302 0.02221 0.02655 0.02902 Alpha virt. eigenvalues -- 0.04311 0.04898 0.05452 0.05819 0.06858 Alpha virt. eigenvalues -- 0.08032 0.08537 0.08917 0.09558 0.10674 Alpha virt. eigenvalues -- 0.11018 0.11359 0.12740 0.13479 0.14092 Alpha virt. eigenvalues -- 0.14672 0.15624 0.16306 0.17014 0.17876 Alpha virt. eigenvalues -- 0.18535 0.18787 0.19039 0.19495 0.20056 Alpha virt. eigenvalues -- 0.20763 0.21698 0.22507 0.23438 0.23793 Alpha virt. eigenvalues -- 0.24341 0.24797 0.25346 0.26494 0.27382 Alpha virt. eigenvalues -- 0.27497 0.28642 0.29049 0.29781 0.32684 Alpha virt. eigenvalues -- 0.34359 0.35533 0.39927 0.40767 0.41926 Alpha virt. eigenvalues -- 0.42624 0.44943 0.46007 0.48206 0.49911 Alpha virt. eigenvalues -- 0.50570 0.52909 0.53155 0.54158 0.54818 Alpha virt. eigenvalues -- 0.55742 0.57023 0.57226 0.59195 0.60866 Alpha virt. eigenvalues -- 0.61575 0.62519 0.63302 0.64885 0.65086 Alpha virt. eigenvalues -- 0.65971 0.66684 0.67883 0.69709 0.71052 Alpha virt. eigenvalues -- 0.71489 0.72255 0.72534 0.74208 0.75569 Alpha virt. eigenvalues -- 0.76116 0.77339 0.78590 0.80290 0.81859 Alpha virt. eigenvalues -- 0.83334 0.86665 0.88517 0.89703 0.91630 Alpha virt. eigenvalues -- 0.95181 0.98265 0.99762 1.01709 1.02528 Alpha virt. eigenvalues -- 1.06518 1.08955 1.10643 1.15480 1.17046 Alpha virt. eigenvalues -- 1.17365 1.18499 1.23299 1.23969 1.25094 Alpha virt. eigenvalues -- 1.26881 1.28327 1.29818 1.30669 1.33313 Alpha virt. eigenvalues -- 1.33518 1.35236 1.37543 1.39532 1.40415 Alpha virt. eigenvalues -- 1.41664 1.46093 1.47946 1.49397 1.50527 Alpha virt. eigenvalues -- 1.52661 1.56367 1.57809 1.67317 1.71834 Alpha virt. eigenvalues -- 1.76598 1.79515 1.81831 1.84483 1.85875 Alpha virt. eigenvalues -- 1.88925 1.93563 1.95354 1.97097 2.03178 Alpha virt. eigenvalues -- 2.03550 2.10636 2.14100 2.15265 2.15861 Alpha virt. eigenvalues -- 2.19621 2.22780 2.26432 2.27804 2.30915 Alpha virt. eigenvalues -- 2.32192 2.34081 2.34261 2.36591 2.37241 Alpha virt. eigenvalues -- 2.39214 2.42004 2.45991 2.49195 2.51602 Alpha virt. eigenvalues -- 2.53504 2.55185 2.61247 2.67472 2.68815 Alpha virt. eigenvalues -- 2.70654 2.72336 2.73360 2.76827 2.78866 Alpha virt. eigenvalues -- 2.80443 2.82666 2.84372 2.85835 2.87570 Alpha virt. eigenvalues -- 2.92636 2.95740 2.99938 3.02824 3.05351 Alpha virt. eigenvalues -- 3.10151 3.16262 3.18038 3.24716 3.29211 Alpha virt. eigenvalues -- 3.30761 3.32061 3.34953 3.35226 3.36900 Alpha virt. eigenvalues -- 3.40426 3.42655 3.43480 3.47501 3.49381 Alpha virt. eigenvalues -- 3.50272 3.51622 3.53423 3.56044 3.59124 Alpha virt. eigenvalues -- 3.59720 3.60876 3.61635 3.62921 3.64989 Alpha virt. eigenvalues -- 3.67663 3.68497 3.69648 3.73389 3.74748 Alpha virt. eigenvalues -- 3.75364 3.76135 3.78619 3.82753 3.84909 Alpha virt. eigenvalues -- 3.87863 3.91185 3.98721 4.02803 4.06796 Alpha virt. eigenvalues -- 4.21992 4.24506 4.24838 4.26605 4.30048 Alpha virt. eigenvalues -- 4.36983 4.43334 4.45807 4.54002 4.55663 Alpha virt. eigenvalues -- 4.60139 4.93789 23.76944 23.89598 23.93391 Alpha virt. eigenvalues -- 24.00382 24.02927 24.09504 24.26281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228206 0.095379 0.133285 -0.132615 -0.003454 0.212528 2 C 0.095379 5.350320 0.075160 0.085712 -0.079266 -0.013309 3 C 0.133285 0.075160 5.176729 0.019541 0.048683 -0.159588 4 C -0.132615 0.085712 0.019541 5.393960 0.576522 0.037431 5 C -0.003454 -0.079266 0.048683 0.576522 4.961281 0.277997 6 C 0.212528 -0.013309 -0.159588 0.037431 0.277997 5.179888 7 H -0.035911 0.020372 -0.005483 0.014828 -0.055843 0.409772 8 H -0.044364 -0.008901 0.012056 -0.019663 -0.060185 0.446190 9 H 0.012362 0.003318 0.000458 -0.024677 0.392213 -0.048132 10 H 0.002055 0.008541 -0.040409 0.375992 -0.010259 0.006540 11 H -0.011773 -0.036014 0.448139 -0.065186 -0.004338 0.006459 12 C -0.048626 0.043935 0.121755 -0.018615 0.002861 0.008086 13 H -0.000964 0.018774 -0.042331 -0.025501 0.010119 -0.000199 14 H -0.006371 -0.008367 -0.035837 -0.011987 -0.004669 -0.001504 15 H 0.001984 -0.026569 -0.035918 0.031961 -0.004298 0.002466 16 H -0.070958 0.469119 -0.072466 0.000036 0.005929 0.008784 17 H -0.016258 0.399332 -0.053850 0.030192 -0.010482 0.016912 18 H 0.445950 -0.062546 0.003274 -0.005771 0.007244 -0.051518 19 H 0.422277 -0.042823 0.004827 -0.000546 0.019684 -0.044275 7 8 9 10 11 12 1 C -0.035911 -0.044364 0.012362 0.002055 -0.011773 -0.048626 2 C 0.020372 -0.008901 0.003318 0.008541 -0.036014 0.043935 3 C -0.005483 0.012056 0.000458 -0.040409 0.448139 0.121755 4 C 0.014828 -0.019663 -0.024677 0.375992 -0.065186 -0.018615 5 C -0.055843 -0.060185 0.392213 -0.010259 -0.004338 0.002861 6 C 0.409772 0.446190 -0.048132 0.006540 0.006459 0.008086 7 H 0.603786 -0.043914 -0.005352 -0.000293 0.000449 -0.000382 8 H -0.043914 0.599672 0.000846 -0.000307 -0.000497 0.002691 9 H -0.005352 0.000846 0.592914 -0.011647 -0.000443 -0.000637 10 H -0.000293 -0.000307 -0.011647 0.593607 -0.000384 -0.010847 11 H 0.000449 -0.000497 -0.000443 -0.000384 0.639443 -0.054177 12 C -0.000382 0.002691 -0.000637 -0.010847 -0.054177 5.273080 13 H -0.000005 0.000002 -0.000033 0.003923 -0.006974 0.417129 14 H 0.000009 -0.000093 -0.000066 0.000453 0.008596 0.439574 15 H 0.000001 -0.000022 0.000032 -0.000357 -0.005988 0.404471 16 H 0.000036 0.000489 -0.000233 -0.000229 0.008691 -0.007819 17 H -0.000319 -0.000303 0.000104 -0.000368 -0.009918 -0.009994 18 H -0.010376 0.008009 -0.000182 -0.000178 0.000447 0.001270 19 H -0.002051 -0.009572 -0.000370 0.000109 -0.000240 -0.001310 13 14 15 16 17 18 1 C -0.000964 -0.006371 0.001984 -0.070958 -0.016258 0.445950 2 C 0.018774 -0.008367 -0.026569 0.469119 0.399332 -0.062546 3 C -0.042331 -0.035837 -0.035918 -0.072466 -0.053850 0.003274 4 C -0.025501 -0.011987 0.031961 0.000036 0.030192 -0.005771 5 C 0.010119 -0.004669 -0.004298 0.005929 -0.010482 0.007244 6 C -0.000199 -0.001504 0.002466 0.008784 0.016912 -0.051518 7 H -0.000005 0.000009 0.000001 0.000036 -0.000319 -0.010376 8 H 0.000002 -0.000093 -0.000022 0.000489 -0.000303 0.008009 9 H -0.000033 -0.000066 0.000032 -0.000233 0.000104 -0.000182 10 H 0.003923 0.000453 -0.000357 -0.000229 -0.000368 -0.000178 11 H -0.006974 0.008596 -0.005988 0.008691 -0.009918 0.000447 12 C 0.417129 0.439574 0.404471 -0.007819 -0.009994 0.001270 13 H 0.562810 -0.032435 -0.027625 -0.000068 -0.000258 0.000001 14 H -0.032435 0.556958 -0.031443 0.005050 -0.000154 0.000010 15 H -0.027625 -0.031443 0.566671 -0.000250 0.003712 -0.000002 16 H -0.000068 0.005050 -0.000250 0.595859 -0.040593 0.008024 17 H -0.000258 -0.000154 0.003712 -0.040593 0.599981 -0.006072 18 H 0.000001 0.000010 -0.000002 0.008024 -0.006072 0.598577 19 H 0.000018 0.000011 -0.000024 -0.005591 -0.005774 -0.040136 19 1 C 0.422277 2 C -0.042823 3 C 0.004827 4 C -0.000546 5 C 0.019684 6 C -0.044275 7 H -0.002051 8 H -0.009572 9 H -0.000370 10 H 0.000109 11 H -0.000240 12 C -0.001310 13 H 0.000018 14 H 0.000011 15 H -0.000024 16 H -0.005591 17 H -0.005774 18 H -0.040136 19 H 0.601723 Mulliken charges: 1 1 C -0.182733 2 C -0.292165 3 C 0.401975 4 C -0.261614 5 C -0.069740 6 C -0.294529 7 H 0.110675 8 H 0.117867 9 H 0.089524 10 H 0.084056 11 H 0.083708 12 C -0.562446 13 H 0.123617 14 H 0.122265 15 H 0.121197 16 H 0.096192 17 H 0.104110 18 H 0.103976 19 H 0.104065 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025307 2 C -0.091864 3 C 0.485683 4 C -0.177557 5 C 0.019784 6 C -0.065987 12 C -0.195367 Electronic spatial extent (au): = 810.2945 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1345 Y= -0.4946 Z= -0.0893 Tot= 0.5203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3765 YY= -45.3082 ZZ= -46.5558 XY= 0.0172 XZ= -1.0781 YZ= 0.0648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0370 YY= 0.1053 ZZ= -1.1423 XY= 0.0172 XZ= -1.0781 YZ= 0.0648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5898 YYY= 0.5519 ZZZ= 0.4718 XYY= 0.1932 XXY= 1.2134 XXZ= -1.1462 XZZ= -0.0441 YZZ= -3.0816 YYZ= -0.4555 XYZ= -0.4568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -690.0909 YYYY= -346.0218 ZZZZ= -109.4058 XXXY= -2.1764 XXXZ= -3.9769 YYYX= -1.6773 YYYZ= 0.3718 ZZZX= -1.8300 ZZZY= 1.2579 XXYY= -167.0492 XXZZ= -133.3007 YYZZ= -83.8474 XXYZ= -1.1178 YYXZ= -4.8271 ZZXY= 1.6609 N-N= 3.074910831239D+02 E-N=-1.249513563031D+03 KE= 2.727009685075D+02 B after Tr= -0.000896 0.000125 -0.000672 Rot= 1.000000 0.000107 -0.000059 -0.000266 Ang= 0.03 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,B8,6,A7,1,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,4,A9,5,D8,0 C,3,B11,4,A10,5,D9,0 H,12,B12,3,A11,4,D10,0 H,12,B13,3,A12,4,D11,0 H,12,B14,3,A13,4,D12,0 H,2,B15,1,A14,6,D13,0 H,2,B16,1,A15,6,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.53087031 B2=1.53633435 B3=1.51121987 B4=1.33276077 B5=1.53353595 B6=1.09514579 B7=1.09815148 B8=1.08685637 B9=1.08774929 B10=1.0998364 B11=1.53437621 B12=1.093132 B13=1.09394473 B14=1.09317164 B15=1.09708216 B16=1.09395066 B17=1.09577633 B18=1.09325521 A1=111.73262489 A2=110.85023681 A3=124.21717394 A4=111.03288966 A5=110.34769026 A6=110.13504054 A7=117.06627933 A8=119.2615561 A9=107.65877666 A10=111.27248233 A11=111.22525187 A12=110.87665594 A13=110.85499731 A14=109.17000041 A15=110.60565914 A16=109.09944743 A17=110.52678696 D1=44.27847748 D2=-13.92705865 D3=-60.53057714 D4=165.5001342 D5=-78.54091367 D6=166.59227512 D7=178.64206952 D8=104.02918342 D9=-138.96950621 D10=-58.01633278 D11=62.02858086 D12=-178.07819903 D13=59.869585 D14=176.94613614 D15=59.89880693 D16=176.90383282 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C7H12\BESSELMAN\29-Jan- 2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom= Connectivity\\C7H12 3-methylcyclohexene\\0,1\C,-0.0130685731,0.0160955 521,-0.0037215723\C,0.0097593434,-0.0259825199,1.5264000622\C,1.444730 787,-0.0037555854,2.0747486343\C,2.2815797708,1.0250172994,1.350113805 3\C,1.9240188376,1.6127725079,0.2086475227\C,0.6500175809,1.2951677295 ,-0.5291010874\H,0.8605369691,1.2027815479,-1.5998441363\H,-0.04153798 66,2.143538532,-0.4399127412\H,2.5766026035,2.3622840956,-0.2313792732 \H,3.2293476502,1.2927754871,1.8118931038\H,1.8949656548,-0.9900933585 ,1.8901775769\C,1.4708084356,0.2257480065,3.5916396651\H,2.4925595595, 0.1953520993,3.9789874315\H,1.0440619837,1.2004200299,3.8458383665\H,0 .8913336591,-0.541777865,4.1113869615\H,-0.5323625433,0.8433267912,1.9 18821317\H,-0.5122190055,-0.9139200093,1.8949562658\H,0.5240666961,-0. 8554331375,-0.3944250651\H,-1.0392254213,-0.0557508515,-0.3739204004\\ Version=ES64L-G16RevC.01\State=1-A\HF=-274.0460865\RMSD=3.097e-09\RMSF =1.327e-05\Dipole=-0.1542627,-0.124743,-0.0504651\Quadrupole=0.005185, -0.1438463,0.1386613,0.1325482,0.6556202,-0.9156572\PG=C01 [X(C7H12)]\ \@ The archive entry for this job was punched. I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 52 minutes 30.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 25.2 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 14:53:53 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-13362/557324/Gau-14398.chk" ------------------------- C7H12 3-methylcyclohexene ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0130685731,0.0160955521,-0.0037215723 C,0,0.0097593434,-0.0259825199,1.5264000622 C,0,1.444730787,-0.0037555854,2.0747486343 C,0,2.2815797708,1.0250172994,1.3501138053 C,0,1.9240188376,1.6127725079,0.2086475227 C,0,0.6500175809,1.2951677295,-0.5291010874 H,0,0.8605369691,1.2027815479,-1.5998441363 H,0,-0.0415379866,2.143538532,-0.4399127412 H,0,2.5766026035,2.3622840956,-0.2313792732 H,0,3.2293476502,1.2927754871,1.8118931038 H,0,1.8949656548,-0.9900933585,1.8901775769 C,0,1.4708084356,0.2257480065,3.5916396651 H,0,2.4925595595,0.1953520993,3.9789874315 H,0,1.0440619837,1.2004200299,3.8458383665 H,0,0.8913336591,-0.541777865,4.1113869615 H,0,-0.5323625433,0.8433267912,1.918821317 H,0,-0.5122190055,-0.9139200093,1.8949562658 H,0,0.5240666961,-0.8554331375,-0.3944250651 H,0,-1.0392254213,-0.0557508515,-0.3739204004 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5335 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5363 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.094 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5112 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0998 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5344 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3328 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5061 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0982 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0931 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0939 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.0329 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 109.0994 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.5268 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 109.2246 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 110.1608 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 106.6842 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7326 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 109.17 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.6057 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 108.809 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 109.7042 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.6706 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.8502 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 108.0282 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 111.7706 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 107.6588 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 111.2725 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 107.0428 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 124.2172 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 116.5197 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 119.2616 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 123.6067 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 119.3266 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.0663 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 111.9524 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 110.3477 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 110.135 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 109.5189 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 109.2693 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 105.4046 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 111.2253 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 110.8767 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 110.855 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.8822 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 107.9071 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 107.9564 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -60.5306 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 59.8696 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 176.9461 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) 59.8988 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,16) -179.701 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,17) -62.6245 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 176.9038 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,16) -62.696 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,17) 54.3805 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 43.245 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 165.5001 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -78.5409 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) -77.1102 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,7) 45.1449 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,8) 161.1039 calculate D2E/DX2 analytically ! ! D16 D(19,1,6,5) 166.0222 calculate D2E/DX2 analytically ! ! D17 D(19,1,6,7) -71.7227 calculate D2E/DX2 analytically ! ! D18 D(19,1,6,8) 44.2363 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 44.2785 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,11) -73.4526 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,12) 169.0394 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) -76.3326 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,11) 165.9363 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,12) 48.4283 calculate D2E/DX2 analytically ! ! D25 D(17,2,3,4) 167.3156 calculate D2E/DX2 analytically ! ! D26 D(17,2,3,11) 49.5845 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,12) -67.9235 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -13.9271 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) 165.6193 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,5) 104.0292 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,10) -76.4245 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -138.9695 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,10) 40.5769 calculate D2E/DX2 analytically ! ! D34 D(2,3,12,13) 177.4581 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,14) -62.497 calculate D2E/DX2 analytically ! ! D36 D(2,3,12,15) 57.3962 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,13) -58.0163 calculate D2E/DX2 analytically ! ! D38 D(4,3,12,14) 62.0286 calculate D2E/DX2 analytically ! ! D39 D(4,3,12,15) -178.0782 calculate D2E/DX2 analytically ! ! D40 D(11,3,12,13) 59.3596 calculate D2E/DX2 analytically ! ! D41 D(11,3,12,14) 179.4045 calculate D2E/DX2 analytically ! ! D42 D(11,3,12,15) -60.7022 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -1.8232 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) 178.4217 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 178.6421 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,9) -1.1131 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -13.168 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,7) -135.895 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,8) 109.1134 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,1) 166.5923 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,7) 43.8652 calculate D2E/DX2 analytically ! ! D52 D(9,5,6,8) -71.1263 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 -0.013069 0.016096 -0.003722 2 6 0 0.009759 -0.025983 1.526400 3 6 0 1.444731 -0.003756 2.074749 4 6 0 2.281580 1.025017 1.350114 5 6 0 1.924019 1.612773 0.208648 6 6 0 0.650018 1.295168 -0.529101 7 1 0 0.860537 1.202782 -1.599844 8 1 0 -0.041538 2.143539 -0.439913 9 1 0 2.576603 2.362284 -0.231379 10 1 0 3.229348 1.292775 1.811893 11 1 0 1.894966 -0.990093 1.890178 12 6 0 1.470808 0.225748 3.591640 13 1 0 2.492560 0.195352 3.978987 14 1 0 1.044062 1.200420 3.845838 15 1 0 0.891334 -0.541778 4.111387 16 1 0 -0.532363 0.843327 1.918821 17 1 0 -0.512219 -0.913920 1.894956 18 1 0 0.524067 -0.855433 -0.394425 19 1 0 -1.039225 -0.055751 -0.373920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530870 0.000000 3 C 2.538821 1.536334 0.000000 4 C 2.848895 2.509352 1.511220 0.000000 5 C 2.519283 2.843656 2.514998 1.332761 0.000000 6 C 1.533536 2.525956 3.016422 2.503283 1.506063 7 H 2.172330 3.465124 3.911476 3.279209 2.137692 8 H 2.171886 2.928453 3.625381 3.138815 2.136763 9 H 3.501832 3.922026 3.492492 2.091995 1.086856 10 H 3.929330 3.490899 2.221473 1.087749 2.092051 11 H 2.870516 2.148452 1.099836 2.121747 3.098919 12 C 3.895185 2.542292 1.534376 2.514084 3.684274 13 H 4.708745 3.496923 2.182594 2.764748 4.067897 14 H 4.164044 2.820220 2.178838 2.791211 3.764773 15 H 4.250092 2.779456 2.177983 3.465871 4.576014 16 H 2.156420 1.097082 2.156562 2.876580 3.090397 17 H 2.172339 1.093951 2.165728 3.444074 3.893978 18 H 1.095776 2.154546 2.769440 3.109399 2.900966 19 H 1.093255 2.170823 3.488370 3.894625 3.450242 6 7 8 9 10 6 C 0.000000 7 H 1.095146 0.000000 8 H 1.098151 1.744765 0.000000 9 H 2.222410 2.482342 2.635526 0.000000 10 H 3.483275 4.154433 4.061172 2.396849 0.000000 11 H 3.553199 4.249588 4.358786 4.025428 2.645410 12 C 4.335650 5.317756 4.713653 4.516973 2.720019 13 H 4.992736 5.899303 5.453784 4.736016 2.538404 14 H 4.393671 5.448775 4.520582 4.508028 2.986794 15 H 4.996672 5.971817 5.366144 5.489383 3.757601 16 H 2.755813 3.801366 2.737715 4.073851 3.789974 17 H 3.479499 4.310280 3.875720 4.979522 4.344620 18 H 2.158491 2.408837 3.052181 3.820104 4.098925 19 H 2.168549 2.587642 2.415907 4.352175 4.981668 11 12 13 14 15 11 H 0.000000 12 C 2.133812 0.000000 13 H 2.474980 1.093132 0.000000 14 H 3.057286 1.093945 1.768060 0.000000 15 H 2.478313 1.093172 1.767715 1.768925 0.000000 16 H 3.042067 2.681869 3.716761 2.515159 2.958508 17 H 2.408394 2.847802 3.821304 3.270839 2.649720 18 H 2.667753 4.237214 4.909771 4.740966 4.531623 19 H 3.822122 4.701614 5.611093 4.870772 4.907266 16 17 18 19 16 H 0.000000 17 H 1.757524 0.000000 18 H 3.058257 2.513678 0.000000 19 H 2.514342 2.482336 1.756074 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268327 -1.142012 -0.256108 2 6 0 0.198579 -1.230265 0.172799 3 6 0 1.025199 -0.060724 -0.383256 4 6 0 0.284227 1.246417 -0.221610 5 6 0 -1.010837 1.341656 0.078376 6 6 0 -1.914947 0.150458 0.256862 7 1 0 -2.864544 0.331457 -0.257773 8 1 0 -2.173779 0.047886 1.319134 9 1 0 -1.457930 2.324656 0.201157 10 1 0 0.867011 2.154946 -0.356281 11 1 0 1.172629 -0.229719 -1.459985 12 6 0 2.418306 0.006296 0.256331 13 1 0 3.014493 0.813374 -0.177402 14 1 0 2.344719 0.184395 1.333169 15 1 0 2.961032 -0.930654 0.106010 16 1 0 0.255201 -1.214079 1.268299 17 1 0 0.637733 -2.178721 -0.150160 18 1 0 -1.323894 -1.163657 -1.350261 19 1 0 -1.825872 -2.010843 0.103730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4915133 2.2883518 1.6616403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.4910831239 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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= 19. 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 -1.268327 -1.142012 -0.256108 2 C 2 1.9255 1.100 0.198579 -1.230265 0.172799 3 C 3 1.9255 1.100 1.025199 -0.060724 -0.383256 4 C 4 1.9255 1.100 0.284227 1.246417 -0.221610 5 C 5 1.9255 1.100 -1.010837 1.341656 0.078376 6 C 6 1.9255 1.100 -1.914947 0.150458 0.256862 7 H 7 1.4430 1.100 -2.864544 0.331457 -0.257773 8 H 8 1.4430 1.100 -2.173779 0.047886 1.319134 9 H 9 1.4430 1.100 -1.457930 2.324656 0.201157 10 H 10 1.4430 1.100 0.867011 2.154946 -0.356281 11 H 11 1.4430 1.100 1.172629 -0.229719 -1.459985 12 C 12 1.9255 1.100 2.418306 0.006296 0.256331 13 H 13 1.4430 1.100 3.014493 0.813374 -0.177402 14 H 14 1.4430 1.100 2.344719 0.184395 1.333169 15 H 15 1.4430 1.100 2.961032 -0.930654 0.106010 16 H 16 1.4430 1.100 0.255201 -1.214079 1.268299 17 H 17 1.4430 1.100 0.637733 -2.178721 -0.150160 18 H 18 1.4430 1.100 -1.323894 -1.163657 -1.350261 19 H 19 1.4430 1.100 -1.825872 -2.010843 0.103730 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 1.12D-05 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557324/Gau-14398.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5647152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1044 504. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1354 227. Error on total polarization charges = 0.01548 SCF Done: E(RB3LYP) = -274.046086466 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 261 NBasis= 261 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 261 NOA= 27 NOB= 27 NVA= 234 NVB= 234 **** Warning!!: The largest alpha MO coefficient is 0.77186244D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=597773695. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.05D-14 1.67D-09 XBig12= 8.02D+01 3.97D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.05D-14 1.67D-09 XBig12= 1.06D+01 7.52D-01. 57 vectors produced by pass 2 Test12= 1.05D-14 1.67D-09 XBig12= 1.52D-01 7.59D-02. 57 vectors produced by pass 3 Test12= 1.05D-14 1.67D-09 XBig12= 3.55D-04 3.55D-03. 57 vectors produced by pass 4 Test12= 1.05D-14 1.67D-09 XBig12= 5.16D-07 7.25D-05. 30 vectors produced by pass 5 Test12= 1.05D-14 1.67D-09 XBig12= 6.13D-10 2.58D-06. 7 vectors produced by pass 6 Test12= 1.05D-14 1.67D-09 XBig12= 7.40D-13 9.00D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.67D-09 XBig12= 7.57D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 324 with 60 vectors. Isotropic polarizability for W= 0.000000 109.51 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17294 -10.16600 -10.16453 -10.16205 -10.16159 Alpha occ. eigenvalues -- -10.16002 -10.15618 -0.83819 -0.76539 -0.74179 Alpha occ. eigenvalues -- -0.67766 -0.60172 -0.59418 -0.51466 -0.49079 Alpha occ. eigenvalues -- -0.44190 -0.43786 -0.43035 -0.39574 -0.39381 Alpha occ. eigenvalues -- -0.37401 -0.36773 -0.35475 -0.32764 -0.31516 Alpha occ. eigenvalues -- -0.30277 -0.24750 Alpha virt. eigenvalues -- -0.00172 0.01302 0.02221 0.02655 0.02902 Alpha virt. eigenvalues -- 0.04311 0.04898 0.05452 0.05819 0.06858 Alpha virt. eigenvalues -- 0.08032 0.08537 0.08917 0.09558 0.10674 Alpha virt. eigenvalues -- 0.11018 0.11359 0.12740 0.13479 0.14092 Alpha virt. eigenvalues -- 0.14672 0.15624 0.16306 0.17014 0.17876 Alpha virt. eigenvalues -- 0.18535 0.18787 0.19039 0.19495 0.20056 Alpha virt. eigenvalues -- 0.20763 0.21698 0.22507 0.23438 0.23793 Alpha virt. eigenvalues -- 0.24341 0.24797 0.25346 0.26494 0.27382 Alpha virt. eigenvalues -- 0.27497 0.28642 0.29049 0.29781 0.32684 Alpha virt. eigenvalues -- 0.34359 0.35533 0.39927 0.40767 0.41926 Alpha virt. eigenvalues -- 0.42624 0.44943 0.46007 0.48206 0.49911 Alpha virt. eigenvalues -- 0.50570 0.52909 0.53155 0.54158 0.54818 Alpha virt. eigenvalues -- 0.55742 0.57023 0.57226 0.59195 0.60866 Alpha virt. eigenvalues -- 0.61575 0.62519 0.63302 0.64885 0.65086 Alpha virt. eigenvalues -- 0.65971 0.66684 0.67883 0.69709 0.71052 Alpha virt. eigenvalues -- 0.71489 0.72255 0.72534 0.74208 0.75569 Alpha virt. eigenvalues -- 0.76116 0.77339 0.78590 0.80290 0.81859 Alpha virt. eigenvalues -- 0.83334 0.86665 0.88517 0.89703 0.91630 Alpha virt. eigenvalues -- 0.95181 0.98265 0.99762 1.01709 1.02528 Alpha virt. eigenvalues -- 1.06518 1.08955 1.10643 1.15480 1.17046 Alpha virt. eigenvalues -- 1.17365 1.18499 1.23299 1.23969 1.25094 Alpha virt. eigenvalues -- 1.26881 1.28327 1.29818 1.30669 1.33313 Alpha virt. eigenvalues -- 1.33518 1.35236 1.37543 1.39532 1.40415 Alpha virt. eigenvalues -- 1.41664 1.46093 1.47946 1.49397 1.50527 Alpha virt. eigenvalues -- 1.52661 1.56367 1.57809 1.67317 1.71834 Alpha virt. eigenvalues -- 1.76598 1.79515 1.81831 1.84483 1.85875 Alpha virt. eigenvalues -- 1.88925 1.93563 1.95354 1.97097 2.03178 Alpha virt. eigenvalues -- 2.03550 2.10636 2.14100 2.15265 2.15861 Alpha virt. eigenvalues -- 2.19621 2.22780 2.26432 2.27804 2.30915 Alpha virt. eigenvalues -- 2.32192 2.34081 2.34261 2.36591 2.37241 Alpha virt. eigenvalues -- 2.39214 2.42004 2.45991 2.49195 2.51602 Alpha virt. eigenvalues -- 2.53504 2.55185 2.61247 2.67472 2.68815 Alpha virt. eigenvalues -- 2.70654 2.72336 2.73360 2.76827 2.78866 Alpha virt. eigenvalues -- 2.80443 2.82666 2.84372 2.85835 2.87570 Alpha virt. eigenvalues -- 2.92636 2.95740 2.99938 3.02824 3.05351 Alpha virt. eigenvalues -- 3.10151 3.16262 3.18038 3.24716 3.29211 Alpha virt. eigenvalues -- 3.30761 3.32061 3.34953 3.35226 3.36900 Alpha virt. eigenvalues -- 3.40426 3.42655 3.43480 3.47501 3.49381 Alpha virt. eigenvalues -- 3.50272 3.51622 3.53423 3.56044 3.59124 Alpha virt. eigenvalues -- 3.59720 3.60876 3.61635 3.62921 3.64989 Alpha virt. eigenvalues -- 3.67663 3.68497 3.69648 3.73389 3.74748 Alpha virt. eigenvalues -- 3.75364 3.76135 3.78619 3.82753 3.84909 Alpha virt. eigenvalues -- 3.87863 3.91185 3.98721 4.02803 4.06796 Alpha virt. eigenvalues -- 4.21992 4.24506 4.24838 4.26605 4.30048 Alpha virt. eigenvalues -- 4.36983 4.43334 4.45807 4.54002 4.55663 Alpha virt. eigenvalues -- 4.60139 4.93789 23.76944 23.89598 23.93391 Alpha virt. eigenvalues -- 24.00382 24.02927 24.09504 24.26281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228207 0.095379 0.133285 -0.132615 -0.003454 0.212528 2 C 0.095379 5.350320 0.075160 0.085712 -0.079266 -0.013309 3 C 0.133285 0.075160 5.176729 0.019541 0.048683 -0.159588 4 C -0.132615 0.085712 0.019541 5.393960 0.576522 0.037431 5 C -0.003454 -0.079266 0.048683 0.576522 4.961281 0.277997 6 C 0.212528 -0.013309 -0.159588 0.037431 0.277997 5.179888 7 H -0.035911 0.020372 -0.005483 0.014828 -0.055843 0.409772 8 H -0.044364 -0.008901 0.012056 -0.019663 -0.060185 0.446190 9 H 0.012362 0.003318 0.000458 -0.024677 0.392213 -0.048132 10 H 0.002055 0.008541 -0.040409 0.375992 -0.010259 0.006540 11 H -0.011773 -0.036014 0.448139 -0.065186 -0.004338 0.006459 12 C -0.048626 0.043935 0.121755 -0.018615 0.002861 0.008086 13 H -0.000964 0.018774 -0.042331 -0.025501 0.010119 -0.000199 14 H -0.006371 -0.008367 -0.035837 -0.011987 -0.004669 -0.001504 15 H 0.001984 -0.026569 -0.035918 0.031961 -0.004298 0.002466 16 H -0.070958 0.469119 -0.072466 0.000036 0.005929 0.008784 17 H -0.016258 0.399332 -0.053850 0.030192 -0.010482 0.016912 18 H 0.445950 -0.062546 0.003274 -0.005771 0.007244 -0.051518 19 H 0.422277 -0.042823 0.004827 -0.000546 0.019684 -0.044275 7 8 9 10 11 12 1 C -0.035911 -0.044364 0.012362 0.002055 -0.011773 -0.048626 2 C 0.020372 -0.008901 0.003318 0.008541 -0.036014 0.043935 3 C -0.005483 0.012056 0.000458 -0.040409 0.448139 0.121755 4 C 0.014828 -0.019663 -0.024677 0.375992 -0.065186 -0.018615 5 C -0.055843 -0.060185 0.392213 -0.010259 -0.004338 0.002861 6 C 0.409772 0.446190 -0.048132 0.006540 0.006459 0.008086 7 H 0.603786 -0.043914 -0.005352 -0.000293 0.000449 -0.000382 8 H -0.043914 0.599672 0.000846 -0.000307 -0.000497 0.002691 9 H -0.005352 0.000846 0.592914 -0.011647 -0.000443 -0.000637 10 H -0.000293 -0.000307 -0.011647 0.593607 -0.000384 -0.010847 11 H 0.000449 -0.000497 -0.000443 -0.000384 0.639443 -0.054177 12 C -0.000382 0.002691 -0.000637 -0.010847 -0.054177 5.273080 13 H -0.000005 0.000002 -0.000033 0.003923 -0.006974 0.417129 14 H 0.000009 -0.000093 -0.000066 0.000453 0.008596 0.439574 15 H 0.000001 -0.000022 0.000032 -0.000357 -0.005988 0.404471 16 H 0.000036 0.000489 -0.000233 -0.000229 0.008691 -0.007819 17 H -0.000319 -0.000303 0.000104 -0.000368 -0.009918 -0.009994 18 H -0.010376 0.008009 -0.000182 -0.000178 0.000447 0.001270 19 H -0.002051 -0.009572 -0.000370 0.000109 -0.000240 -0.001310 13 14 15 16 17 18 1 C -0.000964 -0.006371 0.001984 -0.070958 -0.016258 0.445950 2 C 0.018774 -0.008367 -0.026569 0.469119 0.399332 -0.062546 3 C -0.042331 -0.035837 -0.035918 -0.072466 -0.053850 0.003274 4 C -0.025501 -0.011987 0.031961 0.000036 0.030192 -0.005771 5 C 0.010119 -0.004669 -0.004298 0.005929 -0.010482 0.007244 6 C -0.000199 -0.001504 0.002466 0.008784 0.016912 -0.051518 7 H -0.000005 0.000009 0.000001 0.000036 -0.000319 -0.010376 8 H 0.000002 -0.000093 -0.000022 0.000489 -0.000303 0.008009 9 H -0.000033 -0.000066 0.000032 -0.000233 0.000104 -0.000182 10 H 0.003923 0.000453 -0.000357 -0.000229 -0.000368 -0.000178 11 H -0.006974 0.008596 -0.005988 0.008691 -0.009918 0.000447 12 C 0.417129 0.439574 0.404471 -0.007819 -0.009994 0.001270 13 H 0.562810 -0.032435 -0.027625 -0.000068 -0.000258 0.000001 14 H -0.032435 0.556958 -0.031443 0.005050 -0.000154 0.000010 15 H -0.027625 -0.031443 0.566671 -0.000250 0.003712 -0.000002 16 H -0.000068 0.005050 -0.000250 0.595859 -0.040593 0.008024 17 H -0.000258 -0.000154 0.003712 -0.040593 0.599981 -0.006072 18 H 0.000001 0.000010 -0.000002 0.008024 -0.006072 0.598577 19 H 0.000018 0.000011 -0.000024 -0.005591 -0.005774 -0.040136 19 1 C 0.422277 2 C -0.042823 3 C 0.004827 4 C -0.000546 5 C 0.019684 6 C -0.044275 7 H -0.002051 8 H -0.009572 9 H -0.000370 10 H 0.000109 11 H -0.000240 12 C -0.001310 13 H 0.000018 14 H 0.000011 15 H -0.000024 16 H -0.005591 17 H -0.005774 18 H -0.040136 19 H 0.601723 Mulliken charges: 1 1 C -0.182733 2 C -0.292166 3 C 0.401975 4 C -0.261614 5 C -0.069739 6 C -0.294529 7 H 0.110675 8 H 0.117867 9 H 0.089524 10 H 0.084056 11 H 0.083708 12 C -0.562446 13 H 0.123617 14 H 0.122265 15 H 0.121197 16 H 0.096192 17 H 0.104110 18 H 0.103976 19 H 0.104065 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025307 2 C -0.091864 3 C 0.485683 4 C -0.177557 5 C 0.019785 6 C -0.065987 12 C -0.195367 APT charges: 1 1 C 0.130334 2 C 0.119411 3 C 0.136001 4 C -0.046200 5 C -0.013687 6 C 0.114870 7 H -0.049697 8 H -0.053619 9 H -0.005784 10 H -0.004735 11 H -0.088192 12 C 0.115655 13 H -0.042755 14 H -0.028875 15 H -0.045772 16 H -0.056766 17 H -0.060230 18 H -0.058263 19 H -0.061697 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010374 2 C 0.002415 3 C 0.047809 4 C -0.050935 5 C -0.019471 6 C 0.011555 12 C -0.001747 Electronic spatial extent (au): = 810.2945 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1345 Y= -0.4946 Z= -0.0893 Tot= 0.5203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3765 YY= -45.3082 ZZ= -46.5558 XY= 0.0172 XZ= -1.0781 YZ= 0.0648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0370 YY= 0.1053 ZZ= -1.1423 XY= 0.0172 XZ= -1.0781 YZ= 0.0648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5898 YYY= 0.5519 ZZZ= 0.4718 XYY= 0.1932 XXY= 1.2134 XXZ= -1.1462 XZZ= -0.0441 YZZ= -3.0816 YYZ= -0.4555 XYZ= -0.4568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -690.0909 YYYY= -346.0218 ZZZZ= -109.4058 XXXY= -2.1764 XXXZ= -3.9769 YYYX= -1.6773 YYYZ= 0.3718 ZZZX= -1.8300 ZZZY= 1.2579 XXYY= -167.0492 XXZZ= -133.3006 YYZZ= -83.8474 XXYZ= -1.1178 YYXZ= -4.8271 ZZXY= 1.6609 N-N= 3.074910831239D+02 E-N=-1.249513564941D+03 KE= 2.727009690005D+02 Exact polarizability: 128.587 -1.222 105.528 -4.497 0.326 94.428 Approx polarizability: 134.096 -1.752 108.891 -7.070 0.453 105.738 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.4797 -7.6516 -0.0005 0.0001 0.0003 4.4229 Low frequencies --- 111.8506 234.2129 267.0957 Diagonal vibrational polarizability: 2.3578093 1.2166572 5.9229305 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 -- 111.8418 234.2128 267.0954 Red. masses -- 2.3210 1.1017 1.6465 Frc consts -- 0.0171 0.0356 0.0692 IR Inten -- 0.3615 0.0805 0.1287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.01 0.02 -0.05 -0.03 -0.07 0.14 2 6 0.00 -0.04 -0.13 -0.01 0.00 0.02 0.05 -0.02 -0.12 3 6 0.02 -0.01 -0.04 -0.01 -0.02 -0.01 0.01 0.04 -0.05 4 6 -0.01 -0.02 -0.15 0.00 -0.01 -0.01 0.02 0.03 0.04 5 6 0.02 0.00 -0.04 0.01 -0.01 0.05 0.01 0.01 0.00 6 6 0.07 -0.00 0.17 0.00 -0.01 0.01 -0.02 0.03 -0.07 7 1 -0.06 -0.00 0.41 0.01 0.02 0.01 0.07 0.02 -0.23 8 1 0.33 -0.04 0.24 -0.00 -0.07 -0.00 -0.20 0.15 -0.10 9 1 0.02 0.01 -0.11 0.03 -0.01 0.11 0.02 0.01 0.07 10 1 -0.04 -0.02 -0.31 0.00 -0.01 0.01 0.03 0.04 0.16 11 1 0.18 -0.01 -0.02 -0.01 -0.06 -0.00 0.05 0.13 -0.06 12 6 -0.07 0.04 0.17 -0.01 0.03 -0.01 -0.03 -0.01 0.04 13 1 -0.02 0.04 0.24 0.16 -0.31 -0.41 0.11 -0.15 -0.04 14 1 -0.26 0.07 0.15 0.00 0.59 -0.10 -0.11 0.18 0.00 15 1 -0.03 0.05 0.28 -0.19 -0.15 0.47 -0.13 -0.10 0.25 16 1 0.06 -0.17 -0.14 -0.06 0.04 0.02 0.23 -0.17 -0.13 17 1 -0.04 -0.02 -0.26 -0.00 -0.01 0.07 0.01 0.02 -0.31 18 1 -0.13 0.14 -0.01 0.07 0.09 -0.06 -0.24 -0.34 0.15 19 1 -0.02 0.01 -0.04 -0.01 -0.01 -0.14 0.05 0.01 0.44 4 5 6 A A A Frequencies -- 291.0412 338.7227 444.5976 Red. masses -- 2.1560 2.2779 3.5974 Frc consts -- 0.1076 0.1540 0.4190 IR Inten -- 0.1527 0.5599 0.6227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.05 -0.03 -0.00 -0.08 0.11 0.03 2 6 -0.03 -0.06 0.01 0.02 0.15 0.04 0.01 0.10 -0.06 3 6 -0.00 -0.11 -0.06 -0.01 0.06 -0.14 0.18 0.01 -0.01 4 6 0.04 -0.10 -0.05 -0.01 0.05 -0.12 -0.07 -0.11 -0.10 5 6 0.10 -0.02 0.14 0.04 -0.03 0.13 -0.06 -0.13 0.07 6 6 -0.01 0.05 -0.05 0.02 -0.05 -0.01 -0.23 0.01 0.04 7 1 0.11 0.16 -0.24 0.08 0.01 -0.11 -0.11 0.08 -0.17 8 1 -0.25 0.03 -0.11 -0.11 -0.11 -0.05 -0.46 0.02 -0.01 9 1 0.21 0.00 0.33 0.03 -0.06 0.33 0.03 -0.07 -0.02 10 1 0.11 -0.13 0.01 -0.06 0.08 -0.12 -0.24 -0.01 -0.24 11 1 0.04 -0.18 -0.05 0.03 -0.03 -0.12 0.29 0.01 0.01 12 6 -0.05 0.18 0.00 -0.10 -0.12 0.05 0.24 -0.02 0.05 13 1 -0.28 0.40 0.10 0.09 -0.13 0.28 0.29 -0.06 0.04 14 1 -0.17 0.10 0.01 -0.28 -0.27 0.06 0.29 -0.04 0.06 15 1 0.26 0.36 -0.02 -0.20 -0.17 0.02 0.18 -0.06 0.02 16 1 -0.03 0.01 0.01 -0.03 0.45 0.04 0.04 0.08 -0.06 17 1 -0.09 -0.11 0.07 0.12 0.10 0.32 -0.14 0.04 -0.06 18 1 -0.02 -0.03 0.00 0.07 -0.09 -0.00 -0.12 0.18 0.03 19 1 -0.08 0.04 0.02 0.11 -0.05 0.04 0.06 -0.00 -0.02 7 8 9 A A A Frequencies -- 468.4140 542.0895 674.7425 Red. masses -- 2.2411 2.5039 1.9292 Frc consts -- 0.2897 0.4335 0.5175 IR Inten -- 2.9980 4.9348 30.3069 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.10 0.05 0.08 0.12 0.05 0.01 -0.02 -0.04 2 6 0.12 -0.12 0.03 0.09 0.05 0.00 0.01 -0.07 0.00 3 6 -0.05 -0.03 0.03 0.04 -0.07 -0.16 0.03 -0.05 -0.03 4 6 -0.11 -0.02 -0.08 -0.01 -0.13 0.14 -0.12 0.01 -0.08 5 6 -0.07 0.09 0.07 -0.07 -0.03 -0.13 -0.11 0.14 0.02 6 6 -0.01 0.06 -0.01 -0.07 0.04 0.03 0.03 0.05 -0.05 7 1 0.12 -0.04 -0.30 -0.17 -0.14 0.14 -0.14 -0.09 0.22 8 1 -0.32 0.06 -0.09 0.12 0.14 0.09 0.32 -0.04 0.01 9 1 -0.05 0.10 -0.01 0.09 0.02 0.02 0.01 0.13 0.57 10 1 -0.09 -0.05 -0.27 0.07 -0.12 0.55 0.01 -0.02 0.36 11 1 -0.07 -0.07 0.04 -0.03 0.01 -0.18 0.12 -0.13 0.00 12 6 -0.05 -0.05 -0.01 -0.07 -0.01 -0.01 0.11 -0.01 0.04 13 1 -0.01 -0.08 0.01 -0.03 0.03 0.13 0.12 -0.02 0.03 14 1 -0.03 -0.09 0.00 -0.36 0.02 -0.03 0.13 -0.03 0.04 15 1 -0.12 -0.08 -0.05 0.03 0.02 0.16 0.09 -0.02 0.02 16 1 0.28 -0.37 0.03 0.18 0.25 -0.01 -0.09 0.06 0.01 17 1 0.05 -0.05 -0.27 -0.04 -0.06 0.14 0.01 -0.12 0.16 18 1 0.33 0.27 0.03 0.14 0.23 0.04 -0.08 -0.27 -0.03 19 1 0.04 0.07 -0.20 0.10 0.05 -0.09 -0.04 0.11 0.21 10 11 12 A A A Frequencies -- 729.0869 782.6797 858.2546 Red. masses -- 1.5356 2.2831 2.6576 Frc consts -- 0.4809 0.8240 1.1534 IR Inten -- 25.1942 3.9399 8.2185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.06 -0.08 -0.10 0.02 0.03 0.17 0.07 2 6 -0.03 -0.01 0.06 -0.01 -0.15 0.05 -0.14 0.01 0.01 3 6 -0.01 0.05 0.01 0.05 -0.00 -0.15 0.01 -0.03 -0.06 4 6 0.04 0.08 -0.10 0.03 0.16 0.05 -0.06 0.05 0.04 5 6 0.03 -0.09 -0.07 -0.02 0.08 -0.00 -0.06 -0.12 0.02 6 6 -0.03 -0.04 -0.01 -0.04 -0.01 0.05 0.23 -0.06 -0.07 7 1 -0.06 -0.06 0.03 0.05 0.00 -0.11 0.28 -0.11 -0.18 8 1 0.04 0.13 0.03 -0.22 0.08 0.02 0.08 -0.05 -0.10 9 1 0.09 -0.13 0.51 -0.17 0.04 -0.20 -0.35 -0.25 -0.06 10 1 0.09 0.13 0.46 -0.02 0.17 -0.08 -0.23 0.14 -0.04 11 1 0.02 -0.14 0.05 -0.08 0.06 -0.17 -0.10 -0.03 -0.07 12 6 -0.00 0.01 0.00 0.10 -0.00 -0.00 0.07 -0.02 0.00 13 1 0.04 -0.02 0.01 0.20 0.04 0.22 0.05 0.05 0.09 14 1 0.05 -0.04 0.01 -0.27 0.01 -0.03 -0.13 0.04 -0.02 15 1 -0.07 -0.02 -0.06 0.20 0.02 0.23 0.20 0.04 0.16 16 1 0.14 -0.30 0.06 0.04 0.08 0.04 -0.06 -0.07 0.00 17 1 -0.09 0.08 -0.28 0.01 -0.20 0.22 -0.40 -0.08 -0.09 18 1 0.18 0.23 0.04 0.12 0.25 0.00 -0.01 0.05 0.08 19 1 -0.09 -0.07 -0.24 -0.26 -0.15 -0.38 -0.11 0.31 0.19 13 14 15 A A A Frequencies -- 876.1163 898.0661 964.6986 Red. masses -- 1.3732 2.1398 2.5083 Frc consts -- 0.6210 1.0168 1.3753 IR Inten -- 4.8779 1.0345 7.2632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.09 -0.01 -0.02 0.00 0.11 -0.05 2 6 0.02 0.02 0.10 0.07 -0.10 0.05 0.12 -0.13 0.00 3 6 0.02 0.00 -0.03 0.01 0.13 -0.01 0.11 -0.05 0.05 4 6 0.02 0.01 0.02 -0.06 -0.11 0.02 0.03 0.18 -0.02 5 6 0.02 -0.01 0.06 0.00 -0.12 -0.00 -0.00 -0.12 0.02 6 6 -0.08 0.01 -0.09 0.09 0.11 -0.04 -0.08 0.03 0.00 7 1 -0.27 0.12 0.32 0.06 0.28 0.06 -0.11 0.15 0.10 8 1 0.32 -0.25 -0.01 0.14 0.17 -0.01 0.01 -0.03 0.02 9 1 0.02 0.02 -0.14 0.05 -0.11 -0.00 -0.19 -0.19 -0.07 10 1 -0.07 0.03 -0.24 -0.20 -0.03 -0.03 -0.15 0.32 0.09 11 1 -0.18 -0.09 -0.04 0.05 0.23 -0.02 0.22 -0.09 0.07 12 6 0.02 0.00 -0.03 -0.01 0.08 -0.01 -0.12 -0.05 -0.03 13 1 0.12 0.03 0.16 0.35 -0.12 0.13 -0.34 0.02 -0.20 14 1 -0.26 -0.02 -0.04 0.03 -0.16 0.03 0.00 0.08 -0.04 15 1 0.05 -0.01 0.13 -0.42 -0.14 -0.16 0.06 0.05 -0.05 16 1 0.21 -0.30 0.09 0.06 0.07 0.05 -0.11 0.09 0.01 17 1 -0.11 0.09 -0.27 0.20 -0.09 0.18 0.09 -0.24 0.29 18 1 0.17 -0.28 -0.03 -0.03 0.03 -0.02 -0.26 -0.12 -0.03 19 1 -0.01 0.07 0.11 -0.36 0.15 -0.07 0.03 0.22 0.26 16 17 18 A A A Frequencies -- 987.3185 993.7675 1003.2048 Red. masses -- 1.3166 1.5632 1.2691 Frc consts -- 0.7562 0.9095 0.7525 IR Inten -- 6.3848 7.6069 0.0602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.07 -0.04 -0.06 -0.05 -0.03 -0.03 -0.00 2 6 0.01 0.03 -0.02 0.08 0.07 0.00 0.02 0.04 0.01 3 6 0.01 -0.02 -0.04 -0.05 -0.03 0.04 0.00 -0.01 -0.01 4 6 -0.01 0.00 0.04 -0.04 0.00 0.02 -0.05 -0.01 -0.08 5 6 -0.01 0.01 0.03 -0.03 -0.06 -0.04 0.01 0.00 0.09 6 6 0.02 0.00 -0.08 0.05 0.09 0.02 0.04 0.02 0.00 7 1 -0.09 0.04 0.13 0.10 0.29 -0.01 0.06 0.15 0.01 8 1 0.23 0.02 -0.03 -0.03 0.29 0.03 0.00 -0.03 -0.01 9 1 -0.07 -0.02 0.06 -0.06 -0.11 0.26 -0.17 0.01 -0.63 10 1 -0.07 0.00 -0.24 -0.16 0.06 -0.11 0.08 0.01 0.66 11 1 0.31 0.16 -0.02 -0.28 -0.13 0.02 0.04 -0.11 0.01 12 6 -0.03 -0.05 0.06 0.05 -0.08 -0.01 0.00 -0.02 0.01 13 1 -0.34 0.00 -0.28 -0.19 0.11 0.02 -0.06 0.01 -0.04 14 1 0.33 0.11 0.05 -0.19 0.12 -0.05 0.04 0.02 0.00 15 1 0.12 0.07 -0.12 0.40 0.09 0.24 0.06 0.02 -0.00 16 1 0.35 0.19 -0.04 0.04 -0.06 0.00 0.11 -0.02 0.01 17 1 -0.05 -0.00 -0.00 0.34 0.23 -0.11 0.06 0.09 -0.09 18 1 0.28 0.11 0.05 -0.10 0.04 -0.05 0.05 0.01 -0.01 19 1 -0.21 -0.04 -0.22 -0.01 -0.08 -0.07 -0.06 -0.04 -0.06 19 20 21 A A A Frequencies -- 1063.4767 1077.7279 1116.2478 Red. masses -- 1.9495 2.5402 1.9309 Frc consts -- 1.2991 1.7384 1.4175 IR Inten -- 1.5653 0.2988 1.6939 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.01 -0.04 -0.09 -0.04 0.01 -0.03 0.08 2 6 -0.13 -0.04 -0.04 -0.04 0.08 0.07 -0.04 -0.02 -0.05 3 6 -0.03 0.01 -0.04 0.26 -0.03 -0.00 0.11 0.09 0.13 4 6 -0.02 0.02 0.01 -0.03 -0.03 0.06 -0.03 -0.05 -0.06 5 6 0.01 -0.08 0.02 -0.07 0.08 -0.03 0.02 0.02 0.06 6 6 -0.04 0.14 0.01 0.08 0.01 0.05 -0.00 0.00 -0.08 7 1 -0.07 0.34 0.14 0.19 0.16 -0.11 -0.13 -0.32 0.06 8 1 0.12 0.34 0.07 -0.15 0.07 -0.00 0.21 0.16 -0.01 9 1 0.03 -0.06 -0.09 -0.09 0.05 0.14 0.19 0.11 -0.04 10 1 -0.21 0.14 0.04 -0.24 0.09 -0.07 -0.10 0.02 0.06 11 1 0.02 0.06 -0.04 0.45 -0.29 0.07 -0.02 0.36 0.07 12 6 0.02 0.01 0.02 -0.12 0.02 -0.07 -0.03 -0.06 -0.11 13 1 0.02 -0.01 -0.02 -0.03 -0.03 -0.05 -0.13 0.12 0.10 14 1 0.10 0.00 0.03 -0.17 -0.06 -0.07 -0.46 0.09 -0.16 15 1 -0.00 0.00 -0.03 -0.24 -0.04 -0.12 0.20 0.02 0.23 16 1 -0.21 -0.02 -0.03 -0.04 -0.30 0.07 -0.22 0.06 -0.04 17 1 -0.29 -0.14 0.03 -0.24 0.08 -0.22 0.01 -0.06 0.13 18 1 0.33 -0.15 0.00 0.02 -0.06 -0.05 0.03 0.21 0.07 19 1 0.43 -0.27 -0.04 0.09 -0.18 -0.06 -0.08 -0.06 -0.13 22 23 24 A A A Frequencies -- 1128.0189 1166.7706 1228.7079 Red. masses -- 1.4632 1.1634 1.4039 Frc consts -- 1.0969 0.9332 1.2488 IR Inten -- 5.2050 6.1461 0.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.05 -0.03 0.01 -0.00 -0.01 0.02 -0.05 2 6 -0.05 -0.03 0.06 0.03 0.00 -0.02 0.02 -0.02 0.11 3 6 0.01 0.10 -0.04 0.00 -0.01 0.08 0.01 0.08 -0.08 4 6 -0.01 -0.04 -0.01 -0.01 0.00 -0.04 0.00 -0.04 -0.01 5 6 0.00 -0.01 -0.06 -0.01 0.01 -0.04 -0.00 0.02 0.03 6 6 0.00 0.02 0.09 0.01 -0.02 0.02 -0.00 -0.03 -0.02 7 1 0.10 0.00 -0.10 0.10 0.45 0.02 -0.02 -0.07 -0.00 8 1 -0.23 -0.35 -0.01 -0.09 -0.21 -0.02 0.06 0.40 0.04 9 1 0.38 0.15 0.01 -0.24 -0.12 0.16 -0.26 -0.10 0.01 10 1 -0.17 0.09 0.13 0.29 -0.18 0.04 0.31 -0.24 -0.06 11 1 0.06 0.34 -0.07 -0.04 0.37 0.01 0.03 0.36 -0.12 12 6 -0.00 -0.07 0.02 0.00 -0.00 -0.04 -0.01 -0.04 0.03 13 1 -0.25 0.05 -0.11 0.04 0.03 0.07 -0.15 0.00 -0.09 14 1 0.05 0.14 -0.01 -0.15 -0.01 -0.04 0.10 0.11 0.01 15 1 0.24 0.08 0.04 0.00 -0.02 0.08 0.13 0.05 -0.04 16 1 0.09 -0.06 0.05 0.25 0.17 -0.03 -0.16 -0.28 0.12 17 1 -0.00 0.03 -0.06 -0.34 -0.20 0.07 -0.11 -0.03 -0.04 18 1 0.18 -0.29 -0.05 0.18 -0.12 -0.01 -0.34 0.09 -0.03 19 1 -0.21 0.23 0.12 0.15 -0.11 -0.02 0.26 -0.11 0.06 25 26 27 A A A Frequencies -- 1246.7801 1278.3782 1323.4302 Red. masses -- 1.2183 1.2388 1.2949 Frc consts -- 1.1158 1.1928 1.3363 IR Inten -- 0.3312 2.1945 3.5615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 -0.01 -0.02 -0.10 -0.00 0.03 -0.02 2 6 0.07 -0.00 0.02 0.00 0.03 0.02 -0.02 -0.03 0.03 3 6 -0.02 -0.01 -0.00 -0.01 -0.05 0.04 -0.12 0.01 0.01 4 6 -0.04 0.00 0.00 0.00 0.03 -0.01 -0.01 0.01 0.02 5 6 0.04 0.02 -0.01 0.01 -0.02 0.03 0.01 -0.00 -0.00 6 6 0.03 -0.05 -0.03 0.00 0.01 0.04 0.00 -0.03 -0.01 7 1 0.06 0.11 -0.02 -0.02 -0.47 -0.09 0.03 0.07 -0.01 8 1 0.05 -0.07 -0.04 -0.02 0.52 0.09 0.03 0.05 0.00 9 1 0.43 0.21 -0.06 0.06 0.01 -0.05 0.12 0.06 -0.05 10 1 -0.38 0.23 0.07 -0.06 0.07 -0.00 -0.04 0.02 -0.01 11 1 -0.24 0.01 -0.03 -0.05 0.12 0.01 0.83 -0.05 0.15 12 6 -0.00 -0.00 0.03 0.00 0.02 -0.01 0.04 -0.01 -0.06 13 1 -0.03 -0.01 -0.04 0.06 -0.00 0.03 0.06 0.08 0.14 14 1 0.10 0.01 0.03 -0.01 -0.05 0.00 -0.17 0.00 -0.07 15 1 0.00 0.01 -0.03 -0.06 -0.02 0.03 0.07 -0.03 0.15 16 1 0.09 0.01 0.02 0.46 0.18 -0.01 0.19 0.06 0.02 17 1 -0.31 -0.19 0.05 -0.29 -0.09 -0.05 0.11 0.06 -0.02 18 1 -0.27 0.19 0.01 0.04 -0.24 -0.10 -0.14 0.06 -0.01 19 1 0.35 -0.26 -0.04 -0.11 0.10 0.03 0.21 -0.08 0.05 28 29 30 A A A Frequencies -- 1343.6396 1366.4741 1368.8791 Red. masses -- 1.3594 1.5314 1.4195 Frc consts -- 1.4460 1.6848 1.5671 IR Inten -- 8.5072 1.1339 0.2343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.11 0.12 0.00 0.01 -0.00 -0.02 2 6 -0.07 -0.01 0.04 -0.02 -0.07 -0.02 -0.09 -0.07 0.01 3 6 0.02 -0.13 0.00 0.02 0.04 -0.01 0.04 0.11 0.01 4 6 0.02 0.00 -0.03 0.01 -0.04 0.00 0.03 -0.04 0.00 5 6 0.02 0.00 -0.00 0.03 0.05 0.00 -0.01 0.00 -0.00 6 6 0.00 0.05 -0.01 0.01 -0.09 0.01 0.01 0.08 -0.00 7 1 -0.03 -0.15 -0.02 0.04 0.01 -0.01 -0.03 -0.19 -0.03 8 1 0.01 -0.22 -0.04 -0.01 0.33 0.05 0.01 -0.25 -0.04 9 1 -0.14 -0.08 0.06 -0.11 -0.01 0.01 -0.23 -0.11 0.05 10 1 -0.20 0.16 0.07 -0.17 0.08 0.03 0.03 -0.05 -0.02 11 1 -0.04 0.60 -0.12 -0.10 -0.14 0.00 -0.20 -0.42 0.06 12 6 -0.01 0.04 0.00 -0.01 -0.01 0.01 -0.02 -0.03 0.00 13 1 0.10 -0.07 -0.03 -0.02 -0.00 -0.00 -0.04 0.03 0.06 14 1 0.04 -0.13 0.03 0.03 0.04 0.00 0.06 0.13 -0.01 15 1 -0.07 -0.00 0.01 0.03 0.02 -0.03 0.06 0.03 -0.03 16 1 0.14 -0.06 0.03 -0.08 0.10 -0.02 0.54 0.27 -0.03 17 1 0.43 0.25 -0.04 0.35 0.09 0.02 0.06 -0.01 0.02 18 1 -0.10 0.10 0.01 0.55 -0.41 -0.02 -0.27 0.09 -0.01 19 1 0.25 -0.14 0.03 0.33 -0.16 0.01 0.24 -0.16 -0.03 31 32 33 A A A Frequencies -- 1376.5200 1399.8881 1427.7455 Red. masses -- 1.5806 1.2550 1.4570 Frc consts -- 1.7646 1.4490 1.7499 IR Inten -- 0.1375 2.8469 0.5029 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.01 -0.02 0.00 0.00 -0.04 0.02 -0.00 2 6 -0.10 -0.03 0.00 0.01 0.00 -0.00 -0.05 -0.02 -0.00 3 6 0.06 -0.02 0.01 0.02 -0.01 0.00 0.06 -0.02 -0.01 4 6 -0.02 -0.01 -0.00 -0.02 0.03 0.01 -0.07 0.10 0.02 5 6 -0.00 0.04 0.00 -0.02 -0.03 0.01 -0.08 -0.09 0.02 6 6 -0.04 -0.15 -0.02 0.01 0.01 -0.00 0.04 0.02 -0.01 7 1 0.06 0.59 0.05 0.01 -0.04 -0.01 0.05 -0.01 -0.03 8 1 0.09 0.36 0.06 0.00 -0.02 -0.01 0.03 0.01 -0.01 9 1 0.10 0.10 -0.01 0.16 0.06 -0.03 0.53 0.20 -0.12 10 1 -0.04 0.02 0.01 0.16 -0.10 -0.04 0.51 -0.29 -0.12 11 1 -0.17 0.03 -0.03 0.01 -0.00 0.00 -0.08 -0.03 -0.03 12 6 -0.02 0.01 -0.00 -0.12 -0.00 -0.06 0.03 0.01 0.03 13 1 0.06 -0.04 0.02 0.41 -0.17 0.32 -0.09 -0.01 -0.17 14 1 0.08 -0.03 0.01 0.54 -0.03 0.01 -0.21 -0.02 0.01 15 1 0.02 0.03 0.01 0.42 0.24 0.27 -0.11 -0.04 -0.15 16 1 0.32 0.16 -0.02 -0.05 -0.02 -0.00 0.14 -0.03 -0.01 17 1 0.22 0.14 -0.05 0.02 0.01 -0.00 0.22 0.08 0.07 18 1 -0.27 0.10 0.01 0.07 -0.01 -0.00 0.10 0.00 -0.00 19 1 -0.22 0.24 0.06 0.04 -0.04 -0.00 0.20 -0.11 0.04 34 35 36 A A A Frequencies -- 1469.6272 1483.2900 1487.1547 Red. masses -- 1.0888 1.0863 1.0451 Frc consts -- 1.3855 1.4082 1.3618 IR Inten -- 6.0668 5.2147 11.1239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 2 6 0.00 0.02 -0.01 -0.02 0.05 -0.04 -0.01 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.02 4 6 -0.02 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 5 6 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 6 6 -0.07 0.01 0.04 -0.00 -0.01 0.00 -0.00 -0.00 0.00 7 1 0.30 0.02 -0.60 -0.02 0.00 0.02 0.02 0.00 -0.03 8 1 0.63 -0.10 0.17 -0.03 0.04 -0.00 0.03 0.01 0.01 9 1 -0.03 -0.02 0.01 -0.04 -0.01 0.01 0.01 0.01 -0.01 10 1 0.00 -0.01 -0.00 -0.06 0.03 0.02 0.04 -0.02 -0.01 11 1 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.06 -0.02 -0.03 12 6 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.02 0.00 -0.04 13 1 0.01 -0.01 -0.00 0.10 0.00 0.17 -0.37 0.39 0.18 14 1 -0.00 0.00 -0.00 -0.01 0.28 -0.05 0.37 -0.16 0.03 15 1 0.01 0.01 -0.00 0.01 0.03 -0.22 -0.33 -0.28 0.50 16 1 0.03 -0.15 -0.00 0.24 -0.46 -0.03 0.03 -0.07 -0.00 17 1 0.01 -0.03 0.14 0.07 -0.12 0.51 0.03 -0.01 0.07 18 1 -0.06 -0.17 0.01 0.22 0.28 -0.04 0.09 0.11 -0.01 19 1 -0.04 -0.04 -0.17 0.04 0.11 0.35 0.04 0.03 0.13 37 38 39 A A A Frequencies -- 1489.5240 1490.6392 1694.6945 Red. masses -- 1.0704 1.0924 6.5066 Frc consts -- 1.3992 1.4302 11.0101 IR Inten -- 9.8582 1.9328 9.1049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.03 -0.05 -0.04 0.02 -0.00 -0.00 2 6 0.02 -0.03 0.02 0.01 -0.03 0.01 -0.02 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.03 0.00 0.07 -0.02 -0.02 4 6 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.47 0.09 0.11 5 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.49 0.03 -0.11 6 6 -0.01 0.01 0.00 -0.02 0.00 0.01 -0.06 -0.00 0.01 7 1 0.06 0.01 -0.11 0.08 -0.00 -0.17 -0.15 -0.20 0.11 8 1 0.12 -0.02 0.03 0.18 -0.02 0.05 -0.16 -0.10 -0.03 9 1 0.03 0.01 -0.01 -0.04 -0.01 0.01 -0.21 -0.37 0.05 10 1 0.02 0.00 -0.00 -0.01 0.00 -0.00 0.14 -0.38 -0.05 11 1 -0.02 0.07 -0.02 -0.01 -0.05 0.01 0.06 -0.12 0.01 12 6 0.00 -0.04 -0.00 -0.01 0.02 0.01 0.01 -0.01 -0.00 13 1 0.03 0.17 0.40 0.02 -0.16 -0.29 -0.03 0.01 -0.01 14 1 0.08 0.54 -0.09 -0.11 -0.31 0.05 -0.02 0.01 -0.01 15 1 -0.18 -0.08 -0.31 0.15 0.08 0.11 0.00 -0.02 0.00 16 1 -0.17 0.32 0.02 -0.06 0.22 0.01 0.01 0.02 0.00 17 1 -0.03 0.09 -0.36 -0.06 0.02 -0.20 0.05 0.05 -0.05 18 1 0.09 0.15 -0.01 0.28 0.44 -0.05 -0.01 0.02 -0.01 19 1 0.02 0.03 0.16 0.09 0.12 0.51 -0.05 0.06 0.04 40 41 42 A A A Frequencies -- 2960.0711 2986.4873 2996.8362 Red. masses -- 1.0810 1.0714 1.0666 Frc consts -- 5.5804 5.6304 5.6441 IR Inten -- 36.0065 49.7425 38.1379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.02 2 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.02 -0.06 3 6 0.01 -0.01 -0.08 -0.00 0.00 0.00 0.00 -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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.03 0.00 -0.07 -0.01 0.00 -0.00 7 1 -0.00 0.00 -0.00 -0.17 0.04 -0.12 0.08 -0.01 0.05 8 1 -0.00 -0.00 0.01 -0.21 -0.10 0.93 0.00 0.00 -0.03 9 1 -0.00 0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 10 1 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 11 1 -0.13 0.16 0.96 0.00 -0.00 -0.01 -0.01 0.02 0.10 12 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.03 -0.01 -0.00 -0.01 0.00 -0.03 -0.04 0.02 14 1 0.01 -0.01 -0.07 0.00 -0.00 -0.01 0.01 -0.01 -0.09 15 1 0.01 -0.03 -0.00 -0.00 0.01 0.00 -0.03 0.05 0.01 16 1 -0.01 -0.00 -0.14 0.00 -0.00 0.01 0.04 0.02 0.87 17 1 0.02 -0.03 -0.01 -0.01 0.02 0.01 0.13 -0.28 -0.11 18 1 0.00 0.00 -0.01 -0.01 -0.00 -0.15 -0.01 -0.00 -0.31 19 1 -0.01 -0.01 0.01 0.03 0.05 -0.02 -0.01 -0.00 0.01 43 44 45 A A A Frequencies -- 3007.8709 3013.3464 3028.2668 Red. masses -- 1.0641 1.0351 1.0875 Frc consts -- 5.6723 5.5378 5.8757 IR Inten -- 46.6300 70.0636 77.8815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 2 6 -0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 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 0.03 -0.00 0.01 -0.00 0.00 -0.00 -0.06 0.01 -0.05 7 1 -0.30 0.05 -0.17 0.01 -0.00 0.01 0.78 -0.15 0.43 8 1 0.00 -0.00 0.03 -0.00 -0.00 0.01 -0.07 -0.02 0.20 9 1 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.04 0.01 10 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 0.03 -0.00 0.00 0.02 0.00 -0.00 -0.01 12 6 0.00 -0.00 0.00 -0.04 -0.00 -0.03 0.00 -0.00 0.00 13 1 -0.01 -0.01 0.01 0.29 0.40 -0.22 -0.01 -0.01 0.00 14 1 0.00 -0.01 -0.03 -0.06 0.10 0.62 0.00 -0.00 -0.01 15 1 -0.01 0.02 0.00 0.26 -0.47 -0.08 -0.01 0.01 0.00 16 1 0.01 0.01 0.21 0.00 0.00 0.11 -0.00 0.00 -0.05 17 1 0.11 -0.24 -0.09 0.01 -0.03 -0.01 0.06 -0.13 -0.04 18 1 0.03 0.00 0.77 0.00 -0.00 0.00 0.01 0.00 0.26 19 1 0.20 0.31 -0.15 0.02 0.03 -0.01 0.10 0.16 -0.07 46 47 48 A A A Frequencies -- 3046.1233 3052.9577 3072.9354 Red. masses -- 1.0964 1.0994 1.1017 Frc consts -- 5.9938 6.0371 6.1294 IR Inten -- 93.7063 93.6454 73.7059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.04 -0.06 0.06 -0.00 -0.00 -0.00 2 6 0.03 -0.06 -0.05 0.00 -0.00 0.01 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -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 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 7 1 0.07 -0.01 0.04 -0.04 0.01 -0.02 0.00 -0.00 0.00 8 1 -0.00 -0.00 0.01 0.03 0.01 -0.13 -0.00 0.00 0.00 9 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 11 1 -0.01 0.01 0.08 0.00 -0.00 -0.01 -0.01 0.01 0.09 12 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.04 -0.01 -0.08 13 1 0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.26 -0.37 0.19 14 1 0.01 -0.01 -0.07 -0.00 -0.00 -0.01 -0.05 0.12 0.74 15 1 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.19 0.35 0.04 16 1 0.02 -0.01 0.36 -0.01 -0.00 -0.14 0.00 -0.00 0.04 17 1 -0.36 0.77 0.27 -0.01 0.03 0.01 -0.02 0.05 0.02 18 1 0.01 0.00 0.19 -0.03 -0.02 -0.41 0.00 0.00 0.01 19 1 0.06 0.10 -0.04 0.45 0.70 -0.29 0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 3077.2535 3112.9749 3137.4918 Red. masses -- 1.1020 1.0841 1.0951 Frc consts -- 6.1486 6.1897 6.3511 IR Inten -- 55.6401 21.4078 63.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.04 -0.06 0.01 -0.03 -0.04 0.01 5 6 0.00 -0.00 0.00 -0.02 0.04 0.00 0.03 -0.06 -0.01 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.04 0.00 -0.02 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 9 1 -0.00 0.00 0.00 0.23 -0.50 -0.06 -0.34 0.75 0.09 10 1 -0.01 -0.01 0.00 0.44 0.69 -0.10 0.30 0.46 -0.07 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 12 6 -0.00 -0.09 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.37 0.49 -0.28 0.01 0.02 -0.01 0.01 0.01 -0.00 14 1 -0.00 -0.01 0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 -0.36 0.62 0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 18 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 19 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 Molecular mass: 96.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 401.811387 788.664243 1086.120283 X 0.999974 0.007016 0.001548 Y -0.007019 0.999974 0.001856 Z -0.001535 -0.001867 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21556 0.10982 0.07975 Rotational constants (GHZ): 4.49151 2.28835 1.66164 Zero-point vibrational energy 454498.3 (Joules/Mol) 108.62770 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.92 336.98 384.29 418.74 487.35 (Kelvin) 639.68 673.94 779.95 970.80 1048.99 1126.10 1234.84 1260.54 1292.12 1387.99 1420.53 1429.81 1443.39 1530.11 1550.61 1606.03 1622.97 1678.72 1767.84 1793.84 1839.30 1904.12 1933.20 1966.05 1969.51 1980.51 2014.13 2054.21 2114.47 2134.12 2139.68 2143.09 2144.70 2438.29 4258.88 4296.89 4311.78 4327.66 4335.53 4357.00 4382.69 4392.53 4421.27 4427.48 4478.88 4514.15 Zero-point correction= 0.173109 (Hartree/Particle) Thermal correction to Energy= 0.180032 Thermal correction to Enthalpy= 0.180976 Thermal correction to Gibbs Free Energy= 0.142618 Sum of electronic and zero-point Energies= -273.872977 Sum of electronic and thermal Energies= -273.866054 Sum of electronic and thermal Enthalpies= -273.865110 Sum of electronic and thermal Free Energies= -273.903468 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.972 27.195 80.732 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.599 Rotational 0.889 2.981 27.334 Vibrational 111.194 21.234 13.799 Vibration 1 0.607 1.940 3.237 Vibration 2 0.654 1.789 1.846 Vibration 3 0.672 1.734 1.615 Vibration 4 0.687 1.690 1.468 Vibration 5 0.719 1.598 1.218 Vibration 6 0.804 1.373 0.812 Vibration 7 0.826 1.320 0.742 Vibration 8 0.897 1.157 0.561 Q Log10(Q) Ln(Q) Total Bot 0.251353D-65 -65.599715 -151.048926 Total V=0 0.105912D+15 14.024944 32.293628 Vib (Bot) 0.323255D-78 -78.490455 -180.730951 Vib (Bot) 1 0.183054D+01 0.262579 0.604611 Vib (Bot) 2 0.839375D+00 -0.076044 -0.175098 Vib (Bot) 3 0.724633D+00 -0.139882 -0.322090 Vib (Bot) 4 0.656692D+00 -0.182638 -0.420541 Vib (Bot) 5 0.548633D+00 -0.260718 -0.600325 Vib (Bot) 6 0.387399D+00 -0.411842 -0.948301 Vib (Bot) 7 0.360577D+00 -0.443002 -1.020051 Vib (Bot) 8 0.291689D+00 -0.535080 -1.232068 Vib (V=0) 0.136209D+02 1.134205 2.611604 Vib (V=0) 1 0.239760D+01 0.379776 0.874467 Vib (V=0) 2 0.147701D+01 0.169384 0.390020 Vib (V=0) 3 0.138039D+01 0.140003 0.322369 Vib (V=0) 4 0.132538D+01 0.122339 0.281696 Vib (V=0) 5 0.124229D+01 0.094224 0.216959 Vib (V=0) 6 0.113252D+01 0.054045 0.124443 Vib (V=0) 7 0.111645D+01 0.047841 0.110158 Vib (V=0) 8 0.107886D+01 0.032966 0.075908 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.370252D+08 7.568498 17.427110 Rotational 0.210011D+06 5.322242 12.254915 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016007 0.000010424 -0.000004269 2 6 0.000018390 -0.000026002 0.000020948 3 6 -0.000031678 0.000019279 -0.000048866 4 6 0.000020003 -0.000024423 0.000025786 5 6 -0.000008710 0.000003009 -0.000010338 6 6 -0.000000258 0.000006745 -0.000010557 7 1 0.000003938 -0.000006006 -0.000008332 8 1 0.000004005 -0.000000828 0.000005363 9 1 0.000002619 0.000013077 0.000000508 10 1 0.000005833 0.000010899 -0.000004574 11 1 -0.000003356 0.000002214 0.000001775 12 6 0.000005861 0.000006229 0.000027470 13 1 0.000007432 -0.000001480 0.000012019 14 1 -0.000001972 0.000004093 -0.000004357 15 1 -0.000005855 -0.000010718 0.000007979 16 1 0.000005270 0.000005136 0.000001956 17 1 -0.000006613 -0.000003277 0.000008693 18 1 0.000006360 -0.000003459 -0.000004168 19 1 -0.000005262 -0.000004911 -0.000017037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048866 RMS 0.000013265 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041628 RMS 0.000007312 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 --- 0.00233 0.00270 0.00426 0.00904 0.01327 Eigenvalues --- 0.01754 0.02785 0.03121 0.03757 0.03883 Eigenvalues --- 0.03931 0.04214 0.04302 0.04491 0.04511 Eigenvalues --- 0.05006 0.05779 0.06104 0.07015 0.07617 Eigenvalues --- 0.08034 0.09109 0.10164 0.11260 0.11857 Eigenvalues --- 0.11939 0.12319 0.14337 0.15243 0.17557 Eigenvalues --- 0.18941 0.20704 0.24164 0.24738 0.25610 Eigenvalues --- 0.27812 0.28598 0.29087 0.31592 0.31809 Eigenvalues --- 0.31996 0.32206 0.32801 0.32918 0.32959 Eigenvalues --- 0.33036 0.33471 0.33950 0.34526 0.34726 Eigenvalues --- 0.56527 Angle between quadratic step and forces= 71.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020249 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89293 0.00003 0.00000 0.00010 0.00010 2.89302 R2 2.89796 0.00001 0.00000 0.00005 0.00005 2.89801 R3 2.07072 0.00001 0.00000 0.00003 0.00003 2.07074 R4 2.06595 0.00001 0.00000 0.00003 0.00003 2.06598 R5 2.90325 -0.00001 0.00000 -0.00006 -0.00006 2.90319 R6 2.07318 0.00000 0.00000 0.00002 0.00002 2.07320 R7 2.06727 0.00001 0.00000 0.00002 0.00002 2.06728 R8 2.85579 0.00001 0.00000 -0.00000 -0.00000 2.85579 R9 2.07839 -0.00000 0.00000 -0.00001 -0.00001 2.07838 R10 2.89955 0.00004 0.00000 0.00016 0.00016 2.89972 R11 2.51855 0.00002 0.00000 0.00004 0.00004 2.51860 R12 2.05555 0.00001 0.00000 0.00001 0.00001 2.05556 R13 2.84605 0.00001 0.00000 0.00002 0.00002 2.84606 R14 2.05386 0.00001 0.00000 0.00003 0.00003 2.05389 R15 2.06953 0.00001 0.00000 0.00003 0.00003 2.06955 R16 2.07521 -0.00000 0.00000 -0.00001 -0.00001 2.07520 R17 2.06572 0.00001 0.00000 0.00003 0.00003 2.06575 R18 2.06726 0.00000 0.00000 0.00001 0.00001 2.06726 R19 2.06580 0.00001 0.00000 0.00004 0.00004 2.06583 A1 1.93789 -0.00000 0.00000 0.00000 0.00000 1.93789 A2 1.90414 -0.00000 0.00000 -0.00005 -0.00005 1.90410 A3 1.92906 0.00001 0.00000 0.00016 0.00016 1.92922 A4 1.90633 -0.00000 0.00000 -0.00007 -0.00007 1.90626 A5 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A6 1.86199 -0.00000 0.00000 -0.00005 -0.00005 1.86194 A7 1.95010 0.00000 0.00000 -0.00005 -0.00005 1.95005 A8 1.90538 0.00000 0.00000 -0.00002 -0.00002 1.90535 A9 1.93043 0.00000 0.00000 0.00010 0.00010 1.93053 A10 1.89907 -0.00001 0.00000 -0.00008 -0.00008 1.89899 A11 1.91470 0.00000 0.00000 0.00005 0.00005 1.91475 A12 1.86175 -0.00000 0.00000 0.00000 0.00000 1.86176 A13 1.93470 0.00001 0.00000 0.00004 0.00004 1.93474 A14 1.88545 -0.00000 0.00000 -0.00003 -0.00003 1.88542 A15 1.95076 -0.00000 0.00000 0.00001 0.00001 1.95077 A16 1.87900 -0.00000 0.00000 0.00004 0.00004 1.87904 A17 1.94207 -0.00000 0.00000 -0.00000 -0.00000 1.94207 A18 1.86825 -0.00000 0.00000 -0.00006 -0.00006 1.86819 A19 2.16800 -0.00001 0.00000 -0.00007 -0.00007 2.16793 A20 2.03365 0.00002 0.00000 0.00014 0.00014 2.03380 A21 2.08151 -0.00001 0.00000 -0.00007 -0.00007 2.08143 A22 2.15734 0.00000 0.00000 0.00004 0.00004 2.15738 A23 2.08264 -0.00000 0.00000 -0.00001 -0.00001 2.08263 A24 2.04319 -0.00000 0.00000 -0.00003 -0.00003 2.04317 A25 1.95394 0.00000 0.00000 0.00003 0.00003 1.95397 A26 1.92593 -0.00000 0.00000 -0.00004 -0.00004 1.92589 A27 1.92222 -0.00000 0.00000 0.00001 0.00001 1.92223 A28 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A29 1.90711 -0.00000 0.00000 -0.00007 -0.00007 1.90704 A30 1.83966 0.00000 0.00000 0.00006 0.00006 1.83972 A31 1.94125 0.00001 0.00000 0.00006 0.00006 1.94131 A32 1.93516 -0.00001 0.00000 -0.00007 -0.00007 1.93510 A33 1.93478 0.00000 0.00000 -0.00002 -0.00002 1.93477 A34 1.88290 -0.00000 0.00000 0.00002 0.00002 1.88292 A35 1.88333 -0.00001 0.00000 -0.00003 -0.00003 1.88331 A36 1.88419 0.00000 0.00000 0.00003 0.00003 1.88423 D1 -1.05646 0.00000 0.00000 -0.00001 -0.00001 -1.05646 D2 1.04492 -0.00000 0.00000 -0.00015 -0.00015 1.04477 D3 3.08829 0.00000 0.00000 -0.00011 -0.00011 3.08819 D4 1.04543 0.00000 0.00000 -0.00012 -0.00012 1.04531 D5 -3.13637 -0.00001 0.00000 -0.00027 -0.00027 -3.13665 D6 -1.09300 -0.00000 0.00000 -0.00023 -0.00023 -1.09323 D7 3.08755 0.00000 0.00000 -0.00012 -0.00012 3.08744 D8 -1.09425 -0.00000 0.00000 -0.00027 -0.00027 -1.09452 D9 0.94912 -0.00000 0.00000 -0.00022 -0.00022 0.94890 D10 0.75477 -0.00001 0.00000 -0.00022 -0.00022 0.75455 D11 2.88852 -0.00000 0.00000 -0.00022 -0.00022 2.88830 D12 -1.37080 -0.00000 0.00000 -0.00016 -0.00016 -1.37096 D13 -1.34583 -0.00000 0.00000 -0.00011 -0.00011 -1.34594 D14 0.78793 -0.00000 0.00000 -0.00012 -0.00012 0.78781 D15 2.81179 0.00000 0.00000 -0.00006 -0.00006 2.81174 D16 2.89763 0.00000 0.00000 -0.00001 -0.00001 2.89762 D17 -1.25180 0.00000 0.00000 -0.00001 -0.00001 -1.25181 D18 0.77207 0.00001 0.00000 0.00005 0.00005 0.77211 D19 0.77281 -0.00000 0.00000 0.00019 0.00019 0.77299 D20 -1.28199 -0.00000 0.00000 0.00014 0.00014 -1.28185 D21 2.95029 -0.00000 0.00000 0.00022 0.00022 2.95052 D22 -1.33225 0.00000 0.00000 0.00030 0.00030 -1.33195 D23 2.89614 -0.00000 0.00000 0.00025 0.00025 2.89639 D24 0.84523 0.00000 0.00000 0.00034 0.00034 0.84557 D25 2.92021 0.00000 0.00000 0.00032 0.00032 2.92053 D26 0.86541 0.00000 0.00000 0.00027 0.00027 0.86568 D27 -1.18549 0.00001 0.00000 0.00035 0.00035 -1.18514 D28 -0.24307 0.00000 0.00000 -0.00012 -0.00012 -0.24319 D29 2.89060 -0.00000 0.00000 -0.00033 -0.00033 2.89028 D30 1.81565 0.00000 0.00000 -0.00011 -0.00011 1.81555 D31 -1.33386 -0.00000 0.00000 -0.00031 -0.00031 -1.33417 D32 -2.42548 -0.00000 0.00000 -0.00016 -0.00016 -2.42563 D33 0.70820 -0.00000 0.00000 -0.00037 -0.00037 0.70783 D34 3.09723 -0.00000 0.00000 -0.00017 -0.00017 3.09706 D35 -1.09078 -0.00000 0.00000 -0.00015 -0.00015 -1.09093 D36 1.00175 -0.00001 0.00000 -0.00016 -0.00016 1.00159 D37 -1.01258 0.00000 0.00000 -0.00011 -0.00011 -1.01269 D38 1.08260 0.00000 0.00000 -0.00009 -0.00009 1.08251 D39 -3.10805 0.00000 0.00000 -0.00011 -0.00011 -3.10816 D40 1.03602 0.00000 0.00000 -0.00010 -0.00010 1.03592 D41 3.13120 0.00000 0.00000 -0.00008 -0.00008 3.13112 D42 -1.05945 -0.00000 0.00000 -0.00010 -0.00010 -1.05955 D43 -0.03182 -0.00000 0.00000 -0.00016 -0.00016 -0.03198 D44 3.11405 -0.00001 0.00000 -0.00027 -0.00027 3.11377 D45 3.11789 -0.00000 0.00000 0.00005 0.00005 3.11795 D46 -0.01943 -0.00000 0.00000 -0.00006 -0.00006 -0.01949 D47 -0.22982 0.00000 0.00000 0.00031 0.00031 -0.22952 D48 -2.37182 0.00000 0.00000 0.00034 0.00034 -2.37148 D49 1.90439 -0.00000 0.00000 0.00029 0.00029 1.90468 D50 2.90758 0.00000 0.00000 0.00042 0.00042 2.90801 D51 0.76559 0.00000 0.00000 0.00045 0.00045 0.76604 D52 -1.24139 0.00000 0.00000 0.00041 0.00041 -1.24098 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000679 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-2.037605D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5335 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5363 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,17) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5112 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0998 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5344 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3328 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5061 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0951 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0982 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0931 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0939 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.0329 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.0994 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.5268 -DE/DX = 0.0 ! ! A4 A(6,1,18) 109.2246 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.1608 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.6842 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7326 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.17 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.6057 -DE/DX = 0.0 ! ! A10 A(3,2,16) 108.809 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.7042 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.6706 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8502 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.0282 -DE/DX = 0.0 ! ! A15 A(2,3,12) 111.7706 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.6588 -DE/DX = 0.0 ! ! A17 A(4,3,12) 111.2725 -DE/DX = 0.0 ! ! A18 A(11,3,12) 107.0428 -DE/DX = 0.0 ! ! A19 A(3,4,5) 124.2172 -DE/DX = 0.0 ! ! A20 A(3,4,10) 116.5197 -DE/DX = 0.0 ! ! A21 A(5,4,10) 119.2616 -DE/DX = 0.0 ! ! A22 A(4,5,6) 123.6067 -DE/DX = 0.0 ! ! A23 A(4,5,9) 119.3266 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.0663 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.9524 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.3477 -DE/DX = 0.0 ! ! A27 A(1,6,8) 110.135 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.5189 -DE/DX = 0.0 ! ! A29 A(5,6,8) 109.2693 -DE/DX = 0.0 ! ! A30 A(7,6,8) 105.4046 -DE/DX = 0.0 ! ! A31 A(3,12,13) 111.2253 -DE/DX = 0.0 ! ! A32 A(3,12,14) 110.8767 -DE/DX = 0.0 ! ! A33 A(3,12,15) 110.855 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.8822 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.9071 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.9564 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.5306 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 59.8696 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 176.9461 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 59.8988 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -179.701 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -62.6245 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 176.9038 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -62.696 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 54.3805 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 43.245 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 165.5001 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -78.5409 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) -77.1102 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 45.1449 -DE/DX = 0.0 ! ! D15 D(18,1,6,8) 161.1039 -DE/DX = 0.0 ! ! D16 D(19,1,6,5) 166.0222 -DE/DX = 0.0 ! ! D17 D(19,1,6,7) -71.7227 -DE/DX = 0.0 ! ! D18 D(19,1,6,8) 44.2363 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 44.2785 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) -73.4526 -DE/DX = 0.0 ! ! D21 D(1,2,3,12) 169.0394 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -76.3326 -DE/DX = 0.0 ! ! D23 D(16,2,3,11) 165.9363 -DE/DX = 0.0 ! ! D24 D(16,2,3,12) 48.4283 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 167.3156 -DE/DX = 0.0 ! ! D26 D(17,2,3,11) 49.5845 -DE/DX = 0.0 ! ! D27 D(17,2,3,12) -67.9235 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -13.9271 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 165.6193 -DE/DX = 0.0 ! ! D30 D(11,3,4,5) 104.0292 -DE/DX = 0.0 ! ! D31 D(11,3,4,10) -76.4245 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -138.9695 -DE/DX = 0.0 ! ! D33 D(12,3,4,10) 40.5769 -DE/DX = 0.0 ! ! D34 D(2,3,12,13) 177.4581 -DE/DX = 0.0 ! ! D35 D(2,3,12,14) -62.497 -DE/DX = 0.0 ! ! D36 D(2,3,12,15) 57.3962 -DE/DX = 0.0 ! ! D37 D(4,3,12,13) -58.0163 -DE/DX = 0.0 ! ! D38 D(4,3,12,14) 62.0286 -DE/DX = 0.0 ! ! D39 D(4,3,12,15) -178.0782 -DE/DX = 0.0 ! ! D40 D(11,3,12,13) 59.3596 -DE/DX = 0.0 ! ! D41 D(11,3,12,14) 179.4045 -DE/DX = 0.0 ! ! D42 D(11,3,12,15) -60.7022 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -1.8232 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) 178.4217 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 178.6421 -DE/DX = 0.0 ! ! D46 D(10,4,5,9) -1.1131 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -13.168 -DE/DX = 0.0 ! ! D48 D(4,5,6,7) -135.895 -DE/DX = 0.0 ! ! D49 D(4,5,6,8) 109.1134 -DE/DX = 0.0 ! ! D50 D(9,5,6,1) 166.5923 -DE/DX = 0.0 ! ! D51 D(9,5,6,7) 43.8652 -DE/DX = 0.0 ! ! D52 D(9,5,6,8) -71.1263 -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 0.204705D+00 0.520309D+00 0.173557D+01 x -0.154262D+00 -0.392095D+00 -0.130789D+01 y -0.124743D+00 -0.317065D+00 -0.105761D+01 z -0.504650D-01 -0.128269D+00 -0.427860D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.109514D+03 0.162284D+02 0.180565D+02 aniso 0.312469D+02 0.463031D+01 0.515191D+01 xx 0.103924D+03 0.153999D+02 0.171347D+02 yx 0.233901D+01 0.346606D+00 0.385651D+00 yy 0.101913D+03 0.151019D+02 0.168032D+02 zx 0.758725D+01 0.112431D+01 0.125097D+01 zy -0.114405D+02 -0.169531D+01 -0.188629D+01 zz 0.122706D+03 0.181832D+02 0.202315D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01935062 -0.03473871 0.00180927 6 -2.14555963 1.79900310 -0.69507295 6 -1.46559476 3.39994933 -3.01961296 6 -0.28890586 1.78312922 -5.05844646 6 0.55957202 -0.56007530 -4.69432241 6 0.52056595 -1.87516409 -2.17063492 1 2.32627247 -2.83905263 -1.86521866 1 -0.90853598 -3.37949500 -2.20431351 1 1.33579942 -1.60691593 -6.28175437 1 -0.15783472 2.61944553 -6.93159194 1 -0.05288816 4.80949289 -2.43896654 6 -3.75868581 4.86038997 -4.02770098 1 -3.23793893 6.05808235 -5.62818689 1 -5.23825992 3.56285630 -4.66079962 1 -4.56068351 6.07383034 -2.56077523 1 -3.86732107 0.72011237 -1.10693166 1 -2.58927183 3.03812470 0.89906964 1 1.69637938 1.04560321 0.42252472 1 -0.49787344 -1.08009770 1.71831793 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.204705D+00 0.520309D+00 0.173557D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.204705D+00 0.520309D+00 0.173557D+01 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 0.109514D+03 0.162284D+02 0.180565D+02 aniso 0.312469D+02 0.463031D+01 0.515191D+01 xx 0.100801D+03 0.149372D+02 0.166199D+02 yx -0.134308D+02 -0.199024D+01 -0.221444D+01 yy 0.121893D+03 0.180627D+02 0.200975D+02 zx -0.910679D-01 -0.134949D-01 -0.150151D-01 zy -0.487467D+01 -0.722351D+00 -0.803724D+00 zz 0.105849D+03 0.156851D+02 0.174521D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C7H12\BESSELMAN\29-Jan- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C7H12 3-methylcyclohexene\\0,1\C,-0.0130685731,0.01609555 21,-0.0037215723\C,0.0097593434,-0.0259825199,1.5264000622\C,1.4447307 87,-0.0037555854,2.0747486343\C,2.2815797708,1.0250172994,1.3501138053 \C,1.9240188376,1.6127725079,0.2086475227\C,0.6500175809,1.2951677295, 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SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 1 hours 20 minutes 16.0 seconds. Elapsed time: 0 days 0 hours 6 minutes 42.3 seconds. File lengths (MBytes): RWF= 143 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:00:36 2021.