Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557342/Gau-20253.inp" -scrdir="/scratch/webmo-13362/557342/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20254. 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 vinylcyclopentane Cs -------------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 6 B9 5 A8 4 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 5 D13 0 H 2 B16 1 A15 5 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.54466 B2 1.55003 B3 1.54466 B4 1.54212 B5 1.49635 B6 1.33029 B7 1.08397 B8 1.08569 B9 1.08989 B10 1.09642 B11 1.11853 B12 1.07613 B13 1.07119 B14 1.11541 B15 1.07119 B16 1.11541 B17 1.07613 B18 1.11853 A1 106.05763 A2 106.05763 A3 105.03972 A4 114.32074 A5 125.75313 A6 121.62269 A7 121.50137 A8 115.3877 A9 108.22289 A10 108.20689 A11 114.92829 A12 114.00144 A13 109.28349 A14 113.17563 A15 107.5043 A16 114.92829 A17 108.20689 D1 0. D2 -23.4526 D3 161.88012 D4 121.17951 D5 -180. D6 0. D7 -58.82049 D8 -76.55431 D9 91.49499 D10 -149.27229 D11 125.20132 D12 -115.61347 D13 149.1603 D14 -93.36255 D15 149.27229 D16 -91.49499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5447 estimate D2E/DX2 ! ! R2 R(1,5) 1.5421 estimate D2E/DX2 ! ! R3 R(1,18) 1.0761 estimate D2E/DX2 ! ! R4 R(1,19) 1.1185 estimate D2E/DX2 ! ! R5 R(2,3) 1.55 estimate D2E/DX2 ! ! R6 R(2,16) 1.0712 estimate D2E/DX2 ! ! R7 R(2,17) 1.1154 estimate D2E/DX2 ! ! R8 R(3,4) 1.5447 estimate D2E/DX2 ! ! R9 R(3,14) 1.0712 estimate D2E/DX2 ! ! R10 R(3,15) 1.1154 estimate D2E/DX2 ! ! R11 R(4,5) 1.5421 estimate D2E/DX2 ! ! R12 R(4,12) 1.1185 estimate D2E/DX2 ! ! R13 R(4,13) 1.0761 estimate D2E/DX2 ! ! R14 R(5,6) 1.4964 estimate D2E/DX2 ! ! R15 R(5,11) 1.0964 estimate D2E/DX2 ! ! R16 R(6,7) 1.3303 estimate D2E/DX2 ! ! R17 R(6,10) 1.0899 estimate D2E/DX2 ! ! R18 R(7,8) 1.084 estimate D2E/DX2 ! ! R19 R(7,9) 1.0857 estimate D2E/DX2 ! ! A1 A(2,1,5) 105.0397 estimate D2E/DX2 ! ! A2 A(2,1,18) 114.9283 estimate D2E/DX2 ! ! A3 A(2,1,19) 108.2069 estimate D2E/DX2 ! ! A4 A(5,1,18) 113.7761 estimate D2E/DX2 ! ! A5 A(5,1,19) 107.8105 estimate D2E/DX2 ! ! A6 A(18,1,19) 106.7979 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.0576 estimate D2E/DX2 ! ! A8 A(1,2,16) 113.1756 estimate D2E/DX2 ! ! A9 A(1,2,17) 107.5043 estimate D2E/DX2 ! ! A10 A(3,2,16) 114.0014 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.2835 estimate D2E/DX2 ! ! A12 A(16,2,17) 106.6276 estimate D2E/DX2 ! ! A13 A(2,3,4) 106.0576 estimate D2E/DX2 ! ! A14 A(2,3,14) 114.0014 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.2835 estimate D2E/DX2 ! ! A16 A(4,3,14) 113.1756 estimate D2E/DX2 ! ! A17 A(4,3,15) 107.5043 estimate D2E/DX2 ! ! A18 A(14,3,15) 106.6276 estimate D2E/DX2 ! ! A19 A(3,4,5) 105.0397 estimate D2E/DX2 ! ! A20 A(3,4,12) 108.2069 estimate D2E/DX2 ! ! A21 A(3,4,13) 114.9283 estimate D2E/DX2 ! ! A22 A(5,4,12) 107.8105 estimate D2E/DX2 ! ! A23 A(5,4,13) 113.7761 estimate D2E/DX2 ! ! A24 A(12,4,13) 106.7979 estimate D2E/DX2 ! ! A25 A(1,5,4) 102.4522 estimate D2E/DX2 ! ! A26 A(1,5,6) 114.3207 estimate D2E/DX2 ! ! A27 A(1,5,11) 108.2229 estimate D2E/DX2 ! ! A28 A(4,5,6) 114.3207 estimate D2E/DX2 ! ! A29 A(4,5,11) 108.2229 estimate D2E/DX2 ! ! A30 A(6,5,11) 108.9234 estimate D2E/DX2 ! ! A31 A(5,6,7) 125.7531 estimate D2E/DX2 ! ! A32 A(5,6,10) 115.3877 estimate D2E/DX2 ! ! A33 A(7,6,10) 118.8592 estimate D2E/DX2 ! ! A34 A(6,7,8) 121.6227 estimate D2E/DX2 ! ! A35 A(6,7,9) 121.5014 estimate D2E/DX2 ! ! A36 A(8,7,9) 116.8759 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 23.4526 estimate D2E/DX2 ! ! D2 D(5,1,2,16) 149.1603 estimate D2E/DX2 ! ! D3 D(5,1,2,17) -93.3626 estimate D2E/DX2 ! ! D4 D(18,1,2,3) 149.2723 estimate D2E/DX2 ! ! D5 D(18,1,2,16) -85.02 estimate D2E/DX2 ! ! D6 D(18,1,2,17) 32.4571 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -91.495 estimate D2E/DX2 ! ! D8 D(19,1,2,16) 34.2127 estimate D2E/DX2 ! ! D9 D(19,1,2,17) 151.6899 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -37.6415 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -161.8801 estimate D2E/DX2 ! ! D12 D(2,1,5,11) 76.5543 estimate D2E/DX2 ! ! D13 D(18,1,5,4) -164.1744 estimate D2E/DX2 ! ! D14 D(18,1,5,6) 71.587 estimate D2E/DX2 ! ! D15 D(18,1,5,11) -49.9785 estimate D2E/DX2 ! ! D16 D(19,1,5,4) 77.5813 estimate D2E/DX2 ! ! D17 D(19,1,5,6) -46.6573 estimate D2E/DX2 ! ! D18 D(19,1,5,11) -168.2229 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D20 D(1,2,3,14) 125.2013 estimate D2E/DX2 ! ! D21 D(1,2,3,15) -115.6135 estimate D2E/DX2 ! ! D22 D(16,2,3,4) -125.2013 estimate D2E/DX2 ! ! D23 D(16,2,3,14) 0.0 estimate D2E/DX2 ! ! D24 D(16,2,3,15) 119.1852 estimate D2E/DX2 ! ! D25 D(17,2,3,4) 115.6135 estimate D2E/DX2 ! ! D26 D(17,2,3,14) -119.1852 estimate D2E/DX2 ! ! D27 D(17,2,3,15) 0.0 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -23.4526 estimate D2E/DX2 ! ! D29 D(2,3,4,12) 91.495 estimate D2E/DX2 ! ! D30 D(2,3,4,13) -149.2723 estimate D2E/DX2 ! ! D31 D(14,3,4,5) -149.1603 estimate D2E/DX2 ! ! D32 D(14,3,4,12) -34.2127 estimate D2E/DX2 ! ! D33 D(14,3,4,13) 85.02 estimate D2E/DX2 ! ! D34 D(15,3,4,5) 93.3626 estimate D2E/DX2 ! ! D35 D(15,3,4,12) -151.6899 estimate D2E/DX2 ! ! D36 D(15,3,4,13) -32.4571 estimate D2E/DX2 ! ! D37 D(3,4,5,1) 37.6415 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 161.8801 estimate D2E/DX2 ! ! D39 D(3,4,5,11) -76.5543 estimate D2E/DX2 ! ! D40 D(12,4,5,1) -77.5813 estimate D2E/DX2 ! ! D41 D(12,4,5,6) 46.6573 estimate D2E/DX2 ! ! D42 D(12,4,5,11) 168.2229 estimate D2E/DX2 ! ! D43 D(13,4,5,1) 164.1744 estimate D2E/DX2 ! ! D44 D(13,4,5,6) -71.587 estimate D2E/DX2 ! ! D45 D(13,4,5,11) 49.9785 estimate D2E/DX2 ! ! D46 D(1,5,6,7) -121.1795 estimate D2E/DX2 ! ! D47 D(1,5,6,10) 58.8205 estimate D2E/DX2 ! ! D48 D(4,5,6,7) 121.1795 estimate D2E/DX2 ! ! D49 D(4,5,6,10) -58.8205 estimate D2E/DX2 ! ! D50 D(11,5,6,7) 0.0 estimate D2E/DX2 ! ! D51 D(11,5,6,10) 180.0 estimate D2E/DX2 ! ! D52 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D53 D(5,6,7,9) 0.0 estimate D2E/DX2 ! ! D54 D(10,6,7,8) 0.0 estimate D2E/DX2 ! ! D55 D(10,6,7,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 1.544656 3 6 0 1.489557 0.000000 1.973401 4 6 0 2.310733 0.000000 0.665108 5 6 0 1.366268 -0.592726 -0.400163 6 6 0 1.772533 -0.306714 -1.811621 7 6 0 2.040645 -1.217824 -2.743101 8 1 0 2.330056 -0.934536 -3.748579 9 1 0 1.979613 -2.280855 -2.531061 10 1 0 1.847344 0.749080 -2.071529 11 1 0 1.324563 -1.678729 -0.255271 12 1 0 2.520006 1.062166 0.383840 13 1 0 3.262364 -0.498630 0.726903 14 1 0 1.752243 0.799623 2.636013 15 1 0 1.717649 -0.949371 2.512669 16 1 0 -0.574750 0.799623 1.966225 17 1 0 -0.479877 -0.949371 1.880146 18 1 0 -0.838864 -0.498630 -0.453570 19 1 0 -0.027721 1.062166 -0.349483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544656 0.000000 3 C 2.472467 1.550033 0.000000 4 C 2.404549 2.472467 1.544656 0.000000 5 C 1.542123 2.449558 2.449558 1.542123 0.000000 6 C 2.553021 3.807957 3.807957 2.553021 1.496351 7 C 3.629316 4.902264 4.902264 3.629316 2.516921 8 H 4.511582 5.858401 5.858401 4.511581 3.501087 9 H 3.940487 5.072734 5.072734 3.940487 2.786879 10 H 2.874897 4.129237 4.129237 2.874897 2.196666 11 H 2.153546 2.795055 2.795055 2.153546 1.096419 12 H 2.761514 2.970878 2.171802 1.118527 2.164357 13 H 3.379355 3.400054 2.223788 1.076128 2.207785 14 H 3.264708 2.213778 1.071193 2.199039 3.362437 15 H 3.188280 2.188304 1.115411 2.160217 2.955547 16 H 2.199039 1.071193 2.213778 3.264708 3.362437 17 H 2.160217 1.115411 2.188304 3.188280 2.955547 18 H 1.076128 2.223788 3.400054 3.379355 2.207785 19 H 1.118527 2.171802 2.970878 2.761514 2.164357 6 7 8 9 10 6 C 0.000000 7 C 1.330286 0.000000 8 H 2.111114 1.083973 0.000000 9 H 2.111328 1.085689 1.848713 0.000000 10 H 1.089886 2.087364 2.424886 3.067437 0.000000 11 H 2.122576 2.629545 3.710532 2.443535 3.076744 12 H 2.693064 3.899475 4.593451 4.468160 2.565021 13 H 2.949666 3.748436 4.592293 3.928881 3.374950 14 H 4.583213 5.752229 6.641099 6.019941 4.708774 15 H 4.372128 5.272525 6.291144 5.223091 4.890443 16 H 4.583213 5.752229 6.641099 6.019941 4.708774 17 H 4.372128 5.272525 6.291144 5.223091 4.890443 18 H 2.949666 3.748436 4.592293 3.928881 3.374950 19 H 2.693064 3.899475 4.593451 4.468160 2.565021 11 12 13 14 15 11 H 0.000000 12 H 3.057785 0.000000 13 H 2.472321 1.762065 0.000000 14 H 3.832057 2.393882 2.758736 0.000000 15 H 2.889286 3.036770 2.403804 1.753679 0.000000 16 H 3.832057 3.485740 4.236133 2.421469 2.934736 17 H 2.889286 3.909541 3.941764 2.934736 2.286746 18 H 2.472321 3.797281 4.267738 4.236133 3.941764 19 H 3.057785 2.651164 3.797281 3.485740 3.909541 16 17 18 19 16 H 0.000000 17 H 1.753679 0.000000 18 H 2.758736 2.403804 0.000000 19 H 2.393882 3.036770 1.762065 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H4),X(C4H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296686 -0.421866 1.202275 2 6 0 0.296686 -1.906255 0.775017 3 6 0 0.296686 -1.906255 -0.775017 4 6 0 0.296686 -0.421866 -1.202275 5 6 0 -0.296040 0.340600 -0.000000 6 6 0 -0.010028 1.809363 -0.000000 7 6 0 -0.921138 2.778662 -0.000000 8 1 0 -0.637850 3.824962 -0.000000 9 1 0 -1.984169 2.558012 -0.000000 10 1 0 1.045766 2.079824 -0.000000 11 1 0 -1.382043 0.189825 -0.000000 12 1 0 1.358852 -0.093686 -1.325582 13 1 0 -0.201944 -0.218025 -2.133869 14 1 0 1.096309 -2.470354 -1.210735 15 1 0 -0.652685 -2.361392 -1.143373 16 1 0 1.096309 -2.470354 1.210735 17 1 0 -0.652685 -2.361392 1.143373 18 1 0 -0.201944 -0.218025 2.133869 19 1 0 1.358852 -0.093686 1.325582 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9619382 1.6617572 1.4268645 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 110 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 106 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 301.3918163713 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.14D+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 0.296686 -0.421866 1.202275 2 C 2 1.9255 1.100 0.296686 -1.906255 0.775017 3 C 3 1.9255 1.100 0.296686 -1.906255 -0.775017 4 C 4 1.9255 1.100 0.296686 -0.421866 -1.202275 5 C 5 1.9255 1.100 -0.296040 0.340600 -0.000000 6 C 6 1.9255 1.100 -0.010028 1.809363 -0.000000 7 C 7 1.9255 1.100 -0.921138 2.778662 -0.000000 8 H 8 1.4430 1.100 -0.637850 3.824962 -0.000000 9 H 9 1.4430 1.100 -1.984169 2.558012 -0.000000 10 H 10 1.4430 1.100 1.045766 2.079824 -0.000000 11 H 11 1.4430 1.100 -1.382043 0.189825 -0.000000 12 H 12 1.4430 1.100 1.358852 -0.093686 -1.325582 13 H 13 1.4430 1.100 -0.201944 -0.218025 -2.133869 14 H 14 1.4430 1.100 1.096309 -2.470354 -1.210735 15 H 15 1.4430 1.100 -0.652685 -2.361392 -1.143373 16 H 16 1.4430 1.100 1.096309 -2.470354 1.210735 17 H 17 1.4430 1.100 -0.652685 -2.361392 1.143373 18 H 18 1.4430 1.100 -0.201944 -0.218025 2.133869 19 H 19 1.4430 1.100 1.358852 -0.093686 1.325582 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 9.33D-06 NBF= 155 106 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 155 106 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6117552. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1426. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1301 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1426. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 963 474. Error on total polarization charges = 0.01564 SCF Done: E(RB3LYP) = -274.031822001 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0050 ********************************************************************** 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 -- -10.17402 -10.17268 -10.16297 -10.16296 -10.16204 Alpha occ. eigenvalues -- -10.16116 -10.16095 -0.84233 -0.77542 -0.70828 Alpha occ. eigenvalues -- -0.69935 -0.58834 -0.56472 -0.55507 -0.48774 Alpha occ. eigenvalues -- -0.47500 -0.44300 -0.42047 -0.41177 -0.37101 Alpha occ. eigenvalues -- -0.35692 -0.34616 -0.34126 -0.33343 -0.32187 Alpha occ. eigenvalues -- -0.30810 -0.26190 Alpha virt. eigenvalues -- -0.00185 0.00712 0.01984 0.02091 0.03055 Alpha virt. eigenvalues -- 0.04133 0.04849 0.05123 0.05665 0.06857 Alpha virt. eigenvalues -- 0.07293 0.08296 0.08931 0.09025 0.10697 Alpha virt. eigenvalues -- 0.10705 0.11198 0.12131 0.12603 0.12987 Alpha virt. eigenvalues -- 0.13304 0.15141 0.16163 0.16818 0.17650 Alpha virt. eigenvalues -- 0.18373 0.18674 0.19403 0.20261 0.21085 Alpha virt. eigenvalues -- 0.21369 0.21626 0.21948 0.22202 0.22744 Alpha virt. eigenvalues -- 0.23980 0.24869 0.26091 0.26843 0.28027 Alpha virt. eigenvalues -- 0.28513 0.28655 0.30950 0.31743 0.32427 Alpha virt. eigenvalues -- 0.32801 0.34541 0.37315 0.40409 0.42169 Alpha virt. eigenvalues -- 0.43059 0.45487 0.47411 0.47769 0.48502 Alpha virt. eigenvalues -- 0.49465 0.50442 0.51921 0.53542 0.54238 Alpha virt. eigenvalues -- 0.56182 0.56742 0.57050 0.58745 0.59156 Alpha virt. eigenvalues -- 0.61092 0.62767 0.65537 0.65624 0.65986 Alpha virt. eigenvalues -- 0.66013 0.68015 0.68244 0.68762 0.69117 Alpha virt. eigenvalues -- 0.70333 0.71317 0.72096 0.74037 0.74676 Alpha virt. eigenvalues -- 0.74991 0.76682 0.79202 0.80394 0.81618 Alpha virt. eigenvalues -- 0.84208 0.85483 0.85979 0.89982 0.93636 Alpha virt. eigenvalues -- 0.97821 0.98946 0.99927 1.02193 1.03220 Alpha virt. eigenvalues -- 1.06070 1.08255 1.10146 1.10241 1.13550 Alpha virt. eigenvalues -- 1.14700 1.16662 1.18185 1.20407 1.24427 Alpha virt. eigenvalues -- 1.26299 1.26611 1.29885 1.29972 1.32334 Alpha virt. eigenvalues -- 1.33891 1.36000 1.38773 1.39123 1.41435 Alpha virt. eigenvalues -- 1.45406 1.46464 1.46522 1.48113 1.51787 Alpha virt. eigenvalues -- 1.57966 1.58390 1.65437 1.72979 1.73134 Alpha virt. eigenvalues -- 1.73948 1.77289 1.77892 1.84866 1.86840 Alpha virt. eigenvalues -- 1.89009 1.91104 1.93509 1.94515 1.98619 Alpha virt. eigenvalues -- 2.00827 2.03283 2.11176 2.13465 2.15091 Alpha virt. eigenvalues -- 2.18055 2.20390 2.24367 2.26039 2.28733 Alpha virt. eigenvalues -- 2.31213 2.32110 2.33224 2.33436 2.37703 Alpha virt. eigenvalues -- 2.38735 2.40497 2.41447 2.45746 2.49159 Alpha virt. eigenvalues -- 2.50510 2.57864 2.60063 2.64654 2.70027 Alpha virt. eigenvalues -- 2.72517 2.74244 2.74466 2.76551 2.78371 Alpha virt. eigenvalues -- 2.80547 2.82835 2.83168 2.84189 2.88529 Alpha virt. eigenvalues -- 2.89025 2.95380 2.95385 3.02515 3.04926 Alpha virt. eigenvalues -- 3.09823 3.14997 3.19730 3.20382 3.23482 Alpha virt. eigenvalues -- 3.25634 3.28910 3.29858 3.34050 3.36233 Alpha virt. eigenvalues -- 3.37861 3.41952 3.41955 3.46342 3.47186 Alpha virt. eigenvalues -- 3.50094 3.51788 3.55225 3.56211 3.57548 Alpha virt. eigenvalues -- 3.60960 3.60985 3.61725 3.63636 3.66253 Alpha virt. eigenvalues -- 3.66611 3.67679 3.70696 3.71283 3.74073 Alpha virt. eigenvalues -- 3.75680 3.76746 3.80338 3.81293 3.83284 Alpha virt. eigenvalues -- 3.91111 3.93717 3.94199 3.95143 4.11260 Alpha virt. eigenvalues -- 4.18227 4.20970 4.26678 4.29421 4.35691 Alpha virt. eigenvalues -- 4.41675 4.41683 4.45748 4.55354 4.55403 Alpha virt. eigenvalues -- 4.59245 4.92612 23.79344 23.88409 23.89012 Alpha virt. eigenvalues -- 24.02234 24.08359 24.08486 24.17096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.423888 0.066741 0.065807 -0.223656 0.194464 0.046895 2 C 0.066741 5.268984 0.142935 0.065807 -0.019421 -0.022994 3 C 0.065807 0.142935 5.268984 0.066741 -0.019421 -0.022994 4 C -0.223656 0.065807 0.066741 5.423888 0.194464 0.046895 5 C 0.194464 -0.019421 -0.019421 0.194464 4.822041 0.227912 6 C 0.046895 -0.022994 -0.022994 0.046895 0.227912 5.104109 7 C 0.002753 -0.000744 -0.000744 0.002753 0.018839 0.514927 8 H -0.000127 -0.000041 -0.000041 -0.000127 0.010980 -0.030360 9 H -0.001943 0.000447 0.000447 -0.001943 0.010805 -0.077461 10 H -0.012443 0.001022 0.001022 -0.012443 -0.019708 0.366998 11 H -0.033804 0.011420 0.011420 -0.033804 0.409176 -0.088408 12 H -0.029280 0.039279 -0.084758 0.500400 -0.070732 -0.031805 13 H 0.020339 -0.003417 -0.015614 0.385784 -0.025525 0.010726 14 H 0.028414 -0.072957 0.449607 -0.054924 0.007253 0.002605 15 H 0.007322 -0.040921 0.435061 -0.052938 -0.004233 -0.003398 16 H -0.054924 0.449607 -0.072957 0.028414 0.007253 0.002605 17 H -0.052938 0.435061 -0.040921 0.007322 -0.004233 -0.003398 18 H 0.385784 -0.015614 -0.003417 0.020339 -0.025525 0.010726 19 H 0.500400 -0.084758 0.039279 -0.029280 -0.070732 -0.031805 7 8 9 10 11 12 1 C 0.002753 -0.000127 -0.001943 -0.012443 -0.033804 -0.029280 2 C -0.000744 -0.000041 0.000447 0.001022 0.011420 0.039279 3 C -0.000744 -0.000041 0.000447 0.001022 0.011420 -0.084758 4 C 0.002753 -0.000127 -0.001943 -0.012443 -0.033804 0.500400 5 C 0.018839 0.010980 0.010805 -0.019708 0.409176 -0.070732 6 C 0.514927 -0.030360 -0.077461 0.366998 -0.088408 -0.031805 7 C 5.009999 0.398511 0.430600 -0.009717 0.013805 0.008542 8 H 0.398511 0.565296 -0.039030 -0.009920 -0.000085 -0.000027 9 H 0.430600 -0.039030 0.564726 0.007394 0.005276 0.000072 10 H -0.009717 -0.009920 0.007394 0.577072 0.007994 0.005400 11 H 0.013805 -0.000085 0.005276 0.007994 0.637631 0.008276 12 H 0.008542 -0.000027 0.000072 0.005400 0.008276 0.599182 13 H -0.002283 -0.000011 0.000029 -0.000390 -0.008456 -0.042756 14 H -0.000070 -0.000001 0.000002 0.000018 -0.000351 -0.012507 15 H 0.001128 -0.000000 0.000000 0.000011 0.000559 0.008574 16 H -0.000070 -0.000001 0.000002 0.000018 -0.000351 0.000155 17 H 0.001128 -0.000000 0.000000 0.000011 0.000559 -0.000819 18 H -0.002283 -0.000011 0.000029 -0.000390 -0.008456 0.000047 19 H 0.008542 -0.000027 0.000072 0.005400 0.008276 0.000100 13 14 15 16 17 18 1 C 0.020339 0.028414 0.007322 -0.054924 -0.052938 0.385784 2 C -0.003417 -0.072957 -0.040921 0.449607 0.435061 -0.015614 3 C -0.015614 0.449607 0.435061 -0.072957 -0.040921 -0.003417 4 C 0.385784 -0.054924 -0.052938 0.028414 0.007322 0.020339 5 C -0.025525 0.007253 -0.004233 0.007253 -0.004233 -0.025525 6 C 0.010726 0.002605 -0.003398 0.002605 -0.003398 0.010726 7 C -0.002283 -0.000070 0.001128 -0.000070 0.001128 -0.002283 8 H -0.000011 -0.000001 -0.000000 -0.000001 -0.000000 -0.000011 9 H 0.000029 0.000002 0.000000 0.000002 0.000000 0.000029 10 H -0.000390 0.000018 0.000011 0.000018 0.000011 -0.000390 11 H -0.008456 -0.000351 0.000559 -0.000351 0.000559 -0.008456 12 H -0.042756 -0.012507 0.008574 0.000155 -0.000819 0.000047 13 H 0.586212 0.003455 -0.012087 -0.000229 0.000030 -0.000341 14 H 0.003455 0.601660 -0.046267 -0.011172 0.006757 -0.000229 15 H -0.012087 -0.046267 0.622518 0.006757 -0.021513 0.000030 16 H -0.000229 -0.011172 0.006757 0.601660 -0.046267 0.003455 17 H 0.000030 0.006757 -0.021513 -0.046267 0.622518 -0.012087 18 H -0.000341 -0.000229 0.000030 0.003455 -0.012087 0.586212 19 H 0.000047 0.000155 -0.000819 -0.012507 0.008574 -0.042756 19 1 C 0.500400 2 C -0.084758 3 C 0.039279 4 C -0.029280 5 C -0.070732 6 C -0.031805 7 C 0.008542 8 H -0.000027 9 H 0.000072 10 H 0.005400 11 H 0.008276 12 H 0.000100 13 H 0.000047 14 H 0.000155 15 H -0.000819 16 H -0.012507 17 H 0.008574 18 H -0.042756 19 H 0.599182 Mulliken charges: 1 1 C -0.333694 2 C -0.220435 3 C -0.220435 4 C -0.333694 5 C 0.356345 6 C -0.021775 7 C -0.395616 8 H 0.105020 9 H 0.100476 10 H 0.092651 11 H 0.059323 12 H 0.102658 13 H 0.104490 14 H 0.098551 15 H 0.100218 16 H 0.098551 17 H 0.100218 18 H 0.104490 19 H 0.102658 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.126546 2 C -0.021666 3 C -0.021666 4 C -0.126546 5 C 0.415668 6 C 0.070876 7 C -0.190120 Electronic spatial extent (au): = 910.5727 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1562 Y= -0.6520 Z= 0.0000 Tot= 0.6705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7288 YY= -46.6593 ZZ= -47.6853 XY= 0.1914 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2957 YY= -0.6349 ZZ= -1.6608 XY= 0.1914 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6583 YYY= 2.8492 ZZZ= 0.0000 XYY= 1.8704 XXY= -0.1693 XXZ= -0.0000 XZZ= 0.0757 YZZ= -5.6488 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -150.0874 YYYY= -853.8289 ZZZZ= -269.9573 XXXY= 78.3062 XXXZ= -0.0000 YYYX= 80.2544 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -163.6616 XXZZ= -72.0488 YYZZ= -206.7451 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 29.9692 N-N= 3.013918163713D+02 E-N=-1.237183404238D+03 KE= 2.726755675895D+02 Symmetry A' KE= 1.917440291288D+02 Symmetry A" KE= 8.093153846078D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010987915 0.027983725 0.000878099 2 6 -0.002404230 -0.029913267 -0.004000537 3 6 0.004163117 -0.029913267 -0.002110230 4 6 -0.009773368 0.027983725 -0.005097708 5 6 -0.000538035 -0.004703922 0.001869253 6 6 0.000013166 0.000221189 -0.000045742 7 6 -0.000048832 0.000005068 0.000169654 8 1 -0.000005086 0.000039375 0.000017669 9 1 -0.000000934 -0.000021377 0.000003245 10 1 -0.000021299 0.000057399 0.000073997 11 1 0.000215442 -0.000886446 -0.000748493 12 1 -0.000609411 -0.011870107 0.001580924 13 1 0.007241376 -0.006366741 0.001904195 14 1 0.002666054 0.011066110 0.006171037 15 1 -0.003750070 0.011744636 -0.003191432 16 1 -0.005538768 0.011066110 0.003809409 17 1 0.004872877 0.011744636 -0.000709453 18 1 -0.007145619 -0.006366741 -0.002236874 19 1 -0.000324298 -0.011870107 0.001662989 ------------------------------------------------------------------- Cartesian Forces: Max 0.029913267 RMS 0.009186342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012732449 RMS 0.003309308 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 --- 0.00254 0.00408 0.00814 0.01726 0.01874 Eigenvalues --- 0.02022 0.03011 0.03011 0.03836 0.03857 Eigenvalues --- 0.04042 0.04483 0.04945 0.05205 0.05492 Eigenvalues --- 0.05664 0.05810 0.06236 0.07041 0.07111 Eigenvalues --- 0.07225 0.07307 0.09017 0.09589 0.11395 Eigenvalues --- 0.13479 0.16000 0.16000 0.16000 0.19866 Eigenvalues --- 0.20544 0.22000 0.26196 0.26372 0.27375 Eigenvalues --- 0.27958 0.28151 0.31714 0.31714 0.32034 Eigenvalues --- 0.32034 0.32763 0.34081 0.34826 0.35316 Eigenvalues --- 0.35519 0.36466 0.36466 0.37080 0.37080 Eigenvalues --- 0.59438 RFO step: Lambda=-5.30704727D-03 EMin= 2.54047681D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01092779 RMS(Int)= 0.00049215 Iteration 2 RMS(Cart)= 0.00049540 RMS(Int)= 0.00020829 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00020829 ClnCor: largest displacement from symmetrization is 3.71D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91898 -0.00059 0.00000 -0.00171 -0.00165 2.91733 R2 2.91419 -0.00041 0.00000 -0.00240 -0.00257 2.91162 R3 2.03359 0.00946 0.00000 0.02558 0.02558 2.05916 R4 2.11371 -0.01178 0.00000 -0.03654 -0.03654 2.07717 R5 2.92914 0.00112 0.00000 0.00527 0.00550 2.93463 R6 2.02426 0.01273 0.00000 0.03385 0.03385 2.05812 R7 2.10782 -0.01231 0.00000 -0.03779 -0.03779 2.07003 R8 2.91898 -0.00059 0.00000 -0.00171 -0.00165 2.91733 R9 2.02426 0.01273 0.00000 0.03385 0.03385 2.05812 R10 2.10782 -0.01231 0.00000 -0.03779 -0.03779 2.07003 R11 2.91419 -0.00041 0.00000 -0.00240 -0.00257 2.91162 R12 2.11371 -0.01178 0.00000 -0.03654 -0.03654 2.07717 R13 2.03359 0.00946 0.00000 0.02558 0.02558 2.05916 R14 2.82769 -0.00017 0.00000 -0.00051 -0.00051 2.82719 R15 2.07193 0.00077 0.00000 0.00223 0.00223 2.07416 R16 2.51388 -0.00016 0.00000 -0.00026 -0.00026 2.51361 R17 2.05959 0.00004 0.00000 0.00010 0.00010 2.05968 R18 2.04841 -0.00001 0.00000 -0.00002 -0.00002 2.04839 R19 2.05165 0.00002 0.00000 0.00007 0.00007 2.05172 A1 1.83329 0.00001 0.00000 -0.00808 -0.00866 1.82463 A2 2.00588 -0.00199 0.00000 -0.02672 -0.02700 1.97887 A3 1.88857 0.00236 0.00000 0.03526 0.03535 1.92391 A4 1.98577 -0.00005 0.00000 -0.01335 -0.01388 1.97188 A5 1.88165 -0.00017 0.00000 0.01157 0.01150 1.89315 A6 1.86397 0.00008 0.00000 0.00614 0.00645 1.87043 A7 1.85105 -0.00055 0.00000 -0.00634 -0.00655 1.84450 A8 1.97529 -0.00134 0.00000 -0.02352 -0.02400 1.95128 A9 1.87630 0.00290 0.00000 0.04257 0.04248 1.91878 A10 1.98970 -0.00029 0.00000 -0.01929 -0.01988 1.96982 A11 1.90736 -0.00021 0.00000 0.01028 0.00997 1.91733 A12 1.86100 -0.00025 0.00000 0.00133 0.00172 1.86273 A13 1.85105 -0.00055 0.00000 -0.00634 -0.00655 1.84450 A14 1.98970 -0.00029 0.00000 -0.01929 -0.01988 1.96982 A15 1.90736 -0.00021 0.00000 0.01028 0.00997 1.91733 A16 1.97529 -0.00134 0.00000 -0.02352 -0.02400 1.95128 A17 1.87630 0.00290 0.00000 0.04257 0.04248 1.91878 A18 1.86100 -0.00025 0.00000 0.00133 0.00172 1.86273 A19 1.83329 0.00001 0.00000 -0.00808 -0.00866 1.82463 A20 1.88857 0.00236 0.00000 0.03526 0.03535 1.92391 A21 2.00588 -0.00199 0.00000 -0.02672 -0.02700 1.97887 A22 1.88165 -0.00017 0.00000 0.01157 0.01150 1.89315 A23 1.98577 -0.00005 0.00000 -0.01335 -0.01388 1.97188 A24 1.86397 0.00008 0.00000 0.00614 0.00645 1.87043 A25 1.78813 -0.00092 0.00000 -0.01506 -0.01539 1.77274 A26 1.99527 -0.00003 0.00000 -0.00333 -0.00332 1.99195 A27 1.88885 0.00076 0.00000 0.01164 0.01175 1.90060 A28 1.99527 -0.00003 0.00000 -0.00333 -0.00332 1.99195 A29 1.88885 0.00076 0.00000 0.01164 0.01175 1.90060 A30 1.90107 -0.00045 0.00000 -0.00036 -0.00042 1.90065 A31 2.19481 -0.00009 0.00000 -0.00042 -0.00042 2.19439 A32 2.01390 -0.00004 0.00000 -0.00034 -0.00034 2.01356 A33 2.07448 0.00014 0.00000 0.00076 0.00076 2.07524 A34 2.12272 -0.00006 0.00000 -0.00033 -0.00033 2.12238 A35 2.12060 0.00003 0.00000 0.00017 0.00017 2.12077 A36 2.03987 0.00003 0.00000 0.00017 0.00017 2.04004 D1 0.40933 0.00151 0.00000 0.03210 0.03194 0.44127 D2 2.60334 -0.00016 0.00000 -0.01269 -0.01260 2.59074 D3 -1.62948 0.00063 0.00000 0.00288 0.00260 -1.62689 D4 2.60529 0.00011 0.00000 -0.00911 -0.00896 2.59633 D5 -1.48388 -0.00155 0.00000 -0.05390 -0.05350 -1.53738 D6 0.56648 -0.00076 0.00000 -0.03833 -0.03830 0.52818 D7 -1.59689 0.00064 0.00000 0.00695 0.00682 -1.59006 D8 0.59712 -0.00103 0.00000 -0.03783 -0.03772 0.55941 D9 2.64749 -0.00024 0.00000 -0.02227 -0.02252 2.62497 D10 -0.65697 -0.00236 0.00000 -0.05124 -0.05111 -0.70808 D11 -2.82534 -0.00167 0.00000 -0.03470 -0.03466 -2.86000 D12 1.33612 -0.00163 0.00000 -0.04056 -0.04054 1.29559 D13 -2.86538 0.00021 0.00000 -0.00226 -0.00227 -2.86765 D14 1.24943 0.00090 0.00000 0.01427 0.01418 1.26361 D15 -0.87229 0.00094 0.00000 0.00842 0.00831 -0.86398 D16 1.35405 0.00026 0.00000 -0.00967 -0.00959 1.34446 D17 -0.81432 0.00095 0.00000 0.00686 0.00686 -0.80746 D18 -2.93604 0.00099 0.00000 0.00101 0.00099 -2.93506 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 2.18518 -0.00233 0.00000 -0.04773 -0.04751 2.13767 D21 -2.01784 -0.00298 0.00000 -0.05131 -0.05129 -2.06912 D22 -2.18518 0.00233 0.00000 0.04773 0.04751 -2.13767 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 2.08017 -0.00065 0.00000 -0.00358 -0.00378 2.07640 D25 2.01784 0.00298 0.00000 0.05131 0.05129 2.06912 D26 -2.08017 0.00065 0.00000 0.00358 0.00378 -2.07640 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.40933 -0.00151 0.00000 -0.03210 -0.03194 -0.44127 D29 1.59689 -0.00064 0.00000 -0.00695 -0.00682 1.59006 D30 -2.60529 -0.00011 0.00000 0.00911 0.00896 -2.59633 D31 -2.60334 0.00016 0.00000 0.01269 0.01260 -2.59074 D32 -0.59712 0.00103 0.00000 0.03783 0.03772 -0.55941 D33 1.48388 0.00155 0.00000 0.05390 0.05350 1.53738 D34 1.62948 -0.00063 0.00000 -0.00288 -0.00260 1.62689 D35 -2.64749 0.00024 0.00000 0.02227 0.02252 -2.62497 D36 -0.56648 0.00076 0.00000 0.03833 0.03830 -0.52818 D37 0.65697 0.00236 0.00000 0.05124 0.05111 0.70808 D38 2.82534 0.00167 0.00000 0.03470 0.03466 2.86000 D39 -1.33612 0.00163 0.00000 0.04056 0.04054 -1.29559 D40 -1.35405 -0.00026 0.00000 0.00967 0.00959 -1.34446 D41 0.81432 -0.00095 0.00000 -0.00686 -0.00686 0.80746 D42 2.93604 -0.00099 0.00000 -0.00101 -0.00099 2.93506 D43 2.86538 -0.00021 0.00000 0.00226 0.00227 2.86765 D44 -1.24943 -0.00090 0.00000 -0.01427 -0.01418 -1.26361 D45 0.87229 -0.00094 0.00000 -0.00842 -0.00831 0.86398 D46 -2.11498 -0.00063 0.00000 -0.01248 -0.01258 -2.12757 D47 1.02661 -0.00063 0.00000 -0.01248 -0.01258 1.01403 D48 2.11498 0.00063 0.00000 0.01248 0.01258 2.12757 D49 -1.02661 0.00063 0.00000 0.01248 0.01258 -1.01403 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D54 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.012732 0.000450 NO RMS Force 0.003309 0.000300 NO Maximum Displacement 0.053581 0.001800 NO RMS Displacement 0.011006 0.001200 NO Predicted change in Energy=-2.789682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009238 0.022456 -0.001290 2 6 0 -0.000641 -0.028354 1.541625 3 6 0 1.491711 -0.028354 1.971175 4 6 0 2.303595 0.022456 0.659105 5 6 0 1.366182 -0.588926 -0.399864 6 6 0 1.772624 -0.307641 -1.811936 7 6 0 2.039799 -1.222140 -2.740160 8 1 0 2.329461 -0.942275 -3.746510 9 1 0 1.977755 -2.284441 -2.524606 10 1 0 1.848269 0.747430 -2.074743 11 1 0 1.323602 -1.675675 -0.251932 12 1 0 2.510655 1.065358 0.380360 13 1 0 3.263214 -0.489645 0.724274 14 1 0 1.741360 0.799309 2.633599 15 1 0 1.721667 -0.949655 2.517299 16 1 0 -0.564249 0.799309 1.969965 17 1 0 -0.485742 -0.949655 1.881931 18 1 0 -0.838187 -0.489645 -0.456250 19 1 0 -0.017951 1.065358 -0.347459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543782 0.000000 3 C 2.467980 1.552942 0.000000 4 C 2.387508 2.467980 1.543782 0.000000 5 C 1.540762 2.439636 2.439636 1.540762 0.000000 6 C 2.548908 3.803792 3.803792 2.548908 1.496082 7 C 3.629547 4.891033 4.891033 3.629547 2.516288 8 H 4.510080 5.850555 5.850555 4.510080 3.500400 9 H 3.945119 5.053535 5.053535 3.945119 2.786274 10 H 2.864756 4.135024 4.135024 2.864756 2.196241 11 H 2.161950 2.772027 2.772027 2.161950 1.097598 12 H 2.736857 2.975121 2.182920 1.099189 2.157597 13 H 3.372989 3.396116 2.214898 1.089663 2.207323 14 H 3.247519 2.216303 1.089108 2.195047 3.357060 15 H 3.196983 2.183364 1.095412 2.176356 2.960800 16 H 2.195047 1.089108 2.216303 3.247519 3.357060 17 H 2.176356 1.095412 2.183364 3.196983 2.960800 18 H 1.089663 2.214898 3.396116 3.372989 2.207323 19 H 1.099189 2.182920 2.975121 2.736857 2.157597 6 7 8 9 10 6 C 0.000000 7 C 1.330147 0.000000 8 H 2.110783 1.083960 0.000000 9 H 2.111331 1.085724 1.848826 0.000000 10 H 1.089938 2.087743 2.425171 3.067799 0.000000 11 H 2.122910 2.628671 3.709677 2.442040 3.077231 12 H 2.689977 3.897692 4.592873 4.465867 2.562687 13 H 2.947430 3.746411 4.589627 3.927966 3.371486 14 H 4.581385 5.749140 6.639636 6.014356 4.709841 15 H 4.376877 5.274119 6.293233 5.221882 4.897241 16 H 4.581385 5.749140 6.639636 6.014356 4.709841 17 H 4.376877 5.274119 6.293233 5.221882 4.897241 18 H 2.947430 3.746411 4.589627 3.927966 3.371486 19 H 2.689977 3.897692 4.592873 4.465867 2.562687 11 12 13 14 15 11 H 0.000000 12 H 3.053220 0.000000 13 H 2.474215 1.761436 0.000000 14 H 3.824442 2.395763 2.760972 0.000000 15 H 2.890364 3.041264 2.408925 1.752936 0.000000 16 H 3.824442 3.471694 4.226420 2.399217 2.929822 17 H 2.890364 3.910676 3.950500 2.929822 2.297029 18 H 2.474215 3.785854 4.267918 4.226420 3.950500 19 H 3.053220 2.631267 3.785854 3.471694 3.910676 16 17 18 19 16 H 0.000000 17 H 1.752936 0.000000 18 H 2.760972 2.408925 0.000000 19 H 2.395763 3.041264 1.761436 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H4),X(C4H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334505 -0.407802 1.193754 2 6 0 0.334505 -1.894119 0.776471 3 6 0 0.334505 -1.894119 -0.776471 4 6 0 0.334505 -0.407802 -1.193754 5 6 0 -0.302445 0.329214 -0.000000 6 6 0 -0.071557 1.807373 -0.000000 7 6 0 -1.018542 2.741457 -0.000000 8 1 0 -0.774639 3.797620 -0.000000 9 1 0 -2.072554 2.480967 -0.000000 10 1 0 0.973549 2.116758 -0.000000 11 1 0 -1.383297 0.138216 -0.000000 12 1 0 1.365682 -0.047197 -1.315634 13 1 0 -0.184231 -0.222618 -2.133959 14 1 0 1.181085 -2.433018 -1.199609 15 1 0 -0.570491 -2.386555 -1.148515 16 1 0 1.181085 -2.433018 1.199609 17 1 0 -0.570491 -2.386555 1.148515 18 1 0 -0.184231 -0.222618 2.133959 19 1 0 1.365682 -0.047197 1.315634 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9683810 1.6644260 1.4326600 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 110 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 106 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 301.6894851976 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.14D+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 0.334505 -0.407802 1.193754 2 C 2 1.9255 1.100 0.334505 -1.894119 0.776471 3 C 3 1.9255 1.100 0.334505 -1.894119 -0.776471 4 C 4 1.9255 1.100 0.334505 -0.407802 -1.193754 5 C 5 1.9255 1.100 -0.302445 0.329214 -0.000000 6 C 6 1.9255 1.100 -0.071557 1.807373 -0.000000 7 C 7 1.9255 1.100 -1.018542 2.741457 -0.000000 8 H 8 1.4430 1.100 -0.774639 3.797620 -0.000000 9 H 9 1.4430 1.100 -2.072554 2.480967 -0.000000 10 H 10 1.4430 1.100 0.973549 2.116758 -0.000000 11 H 11 1.4430 1.100 -1.383297 0.138216 -0.000000 12 H 12 1.4430 1.100 1.365682 -0.047197 -1.315634 13 H 13 1.4430 1.100 -0.184231 -0.222618 -2.133959 14 H 14 1.4430 1.100 1.181085 -2.433018 -1.199609 15 H 15 1.4430 1.100 -0.570491 -2.386555 -1.148515 16 H 16 1.4430 1.100 1.181085 -2.433018 1.199609 17 H 17 1.4430 1.100 -0.570491 -2.386555 1.148515 18 H 18 1.4430 1.100 -0.184231 -0.222618 2.133959 19 H 19 1.4430 1.100 1.365682 -0.047197 1.315634 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 8.56D-06 NBF= 155 106 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 155 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/557342/Gau-20254.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999870 -0.000000 0.000000 -0.016141 Ang= -1.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') 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= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1373 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1384. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1408 280. Error on total polarization charges = 0.01563 SCF Done: E(RB3LYP) = -274.034796635 A.U. after 10 cycles NFock= 10 Conv=0.34D-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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276906 0.003690745 0.000322832 2 6 -0.001870541 -0.003469998 -0.000957539 3 6 0.002093363 -0.003469998 0.000183408 4 6 -0.000406159 0.003690745 0.000126222 5 6 0.000333081 -0.001120321 -0.001157199 6 6 0.000013532 0.000044905 -0.000047015 7 6 0.000036971 0.000043117 -0.000128447 8 1 0.000007832 -0.000026984 -0.000027211 9 1 -0.000002633 -0.000009054 0.000009146 10 1 0.000023855 0.000006103 -0.000082877 11 1 -0.000017150 0.000577740 0.000059584 12 1 -0.000141349 -0.002031480 0.000869432 13 1 0.000884500 -0.001140957 0.000284608 14 1 -0.000162661 0.001470015 0.000544866 15 1 -0.000025969 0.001723923 -0.000619364 16 1 -0.000151893 0.001470015 0.000547965 17 1 0.000351264 0.001723923 -0.000510783 18 1 -0.000900459 -0.001140957 -0.000229164 19 1 -0.000342491 -0.002031480 0.000811536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690745 RMS 0.001252445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002174521 RMS 0.000533829 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= -2.97D-03 DEPred=-2.79D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.2079D-01 Trust test= 1.07D+00 RLast= 2.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00436 0.00814 0.01726 0.01931 Eigenvalues --- 0.02028 0.03011 0.03011 0.04032 0.04101 Eigenvalues --- 0.04293 0.04422 0.04912 0.05119 0.05496 Eigenvalues --- 0.05593 0.05738 0.06341 0.06999 0.07011 Eigenvalues --- 0.07173 0.07179 0.08964 0.09405 0.11303 Eigenvalues --- 0.13233 0.16000 0.16000 0.16001 0.19725 Eigenvalues --- 0.20324 0.22000 0.26138 0.26316 0.27068 Eigenvalues --- 0.27234 0.28149 0.29697 0.31714 0.31933 Eigenvalues --- 0.32034 0.32772 0.34111 0.34826 0.35316 Eigenvalues --- 0.35519 0.35904 0.36466 0.36874 0.37080 Eigenvalues --- 0.59439 RFO step: Lambda=-2.00519432D-04 EMin= 2.58058389D-03 Quartic linear search produced a step of 0.13106. Iteration 1 RMS(Cart)= 0.01932795 RMS(Int)= 0.00017851 Iteration 2 RMS(Cart)= 0.00020216 RMS(Int)= 0.00004444 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004444 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91733 -0.00047 -0.00022 -0.00190 -0.00209 2.91523 R2 2.91162 0.00118 -0.00034 0.00546 0.00507 2.91668 R3 2.05916 0.00133 0.00335 0.00162 0.00497 2.06414 R4 2.07717 -0.00217 -0.00479 -0.00415 -0.00894 2.06822 R5 2.93463 0.00160 0.00072 0.00532 0.00611 2.94074 R6 2.05812 0.00141 0.00444 0.00098 0.00542 2.06353 R7 2.07003 -0.00176 -0.00495 -0.00250 -0.00746 2.06257 R8 2.91733 -0.00047 -0.00022 -0.00190 -0.00209 2.91523 R9 2.05812 0.00141 0.00444 0.00098 0.00542 2.06353 R10 2.07003 -0.00176 -0.00495 -0.00250 -0.00746 2.06257 R11 2.91162 0.00118 -0.00034 0.00546 0.00507 2.91668 R12 2.07717 -0.00217 -0.00479 -0.00415 -0.00894 2.06822 R13 2.05916 0.00133 0.00335 0.00162 0.00497 2.06414 R14 2.82719 0.00029 -0.00007 0.00106 0.00099 2.82818 R15 2.07416 -0.00056 0.00029 -0.00209 -0.00180 2.07236 R16 2.51361 0.00011 -0.00003 0.00023 0.00019 2.51381 R17 2.05968 0.00003 0.00001 0.00008 0.00009 2.05978 R18 2.04839 0.00002 -0.00000 0.00007 0.00006 2.04845 R19 2.05172 0.00001 0.00001 0.00003 0.00004 2.05176 A1 1.82463 0.00005 -0.00113 0.00591 0.00459 1.82922 A2 1.97887 -0.00020 -0.00354 -0.00282 -0.00636 1.97251 A3 1.92391 -0.00008 0.00463 -0.00422 0.00042 1.92434 A4 1.97188 0.00003 -0.00182 -0.00283 -0.00468 1.96721 A5 1.89315 0.00009 0.00151 0.00356 0.00507 1.89822 A6 1.87043 0.00010 0.00085 0.00054 0.00141 1.87184 A7 1.84450 0.00004 -0.00086 0.00379 0.00284 1.84734 A8 1.95128 -0.00001 -0.00315 -0.00158 -0.00479 1.94649 A9 1.91878 0.00003 0.00557 -0.00118 0.00435 1.92313 A10 1.96982 -0.00026 -0.00261 -0.00657 -0.00924 1.96058 A11 1.91733 0.00016 0.00131 0.00519 0.00643 1.92376 A12 1.86273 0.00005 0.00023 0.00050 0.00080 1.86352 A13 1.84450 0.00004 -0.00086 0.00379 0.00284 1.84734 A14 1.96982 -0.00026 -0.00261 -0.00657 -0.00924 1.96058 A15 1.91733 0.00016 0.00131 0.00519 0.00643 1.92376 A16 1.95128 -0.00001 -0.00315 -0.00158 -0.00479 1.94649 A17 1.91878 0.00003 0.00557 -0.00118 0.00435 1.92313 A18 1.86273 0.00005 0.00023 0.00050 0.00080 1.86352 A19 1.82463 0.00005 -0.00113 0.00591 0.00459 1.82922 A20 1.92391 -0.00008 0.00463 -0.00422 0.00042 1.92434 A21 1.97887 -0.00020 -0.00354 -0.00282 -0.00636 1.97251 A22 1.89315 0.00009 0.00151 0.00356 0.00507 1.89822 A23 1.97188 0.00003 -0.00182 -0.00283 -0.00468 1.96721 A24 1.87043 0.00010 0.00085 0.00054 0.00141 1.87184 A25 1.77274 -0.00015 -0.00202 0.00929 0.00711 1.77985 A26 1.99195 0.00012 -0.00044 0.00074 0.00035 1.99230 A27 1.90060 -0.00007 0.00154 -0.00518 -0.00359 1.89700 A28 1.99195 0.00012 -0.00044 0.00074 0.00035 1.99230 A29 1.90060 -0.00007 0.00154 -0.00518 -0.00359 1.89700 A30 1.90065 0.00002 -0.00006 -0.00061 -0.00070 1.89995 A31 2.19439 0.00007 -0.00005 0.00040 0.00035 2.19474 A32 2.01356 0.00005 -0.00004 0.00045 0.00041 2.01396 A33 2.07524 -0.00012 0.00010 -0.00085 -0.00075 2.07449 A34 2.12238 0.00005 -0.00004 0.00040 0.00035 2.12273 A35 2.12077 -0.00003 0.00002 -0.00025 -0.00023 2.12054 A36 2.04004 -0.00002 0.00002 -0.00014 -0.00012 2.03992 D1 0.44127 0.00001 0.00419 -0.01906 -0.01491 0.42636 D2 2.59074 -0.00029 -0.00165 -0.02559 -0.02724 2.56350 D3 -1.62689 -0.00022 0.00034 -0.02672 -0.02644 -1.65333 D4 2.59633 -0.00004 -0.00117 -0.02018 -0.02135 2.57498 D5 -1.53738 -0.00034 -0.00701 -0.02671 -0.03368 -1.57106 D6 0.52818 -0.00026 -0.00502 -0.02785 -0.03288 0.49530 D7 -1.59006 -0.00010 0.00089 -0.02441 -0.02353 -1.61360 D8 0.55941 -0.00039 -0.00494 -0.03094 -0.03586 0.52355 D9 2.62497 -0.00032 -0.00295 -0.03208 -0.03506 2.58991 D10 -0.70808 0.00007 -0.00670 0.03058 0.02392 -0.68416 D11 -2.86000 -0.00004 -0.00454 0.02304 0.01851 -2.84149 D12 1.29559 -0.00010 -0.00531 0.02716 0.02183 1.31742 D13 -2.86765 0.00027 -0.00030 0.03172 0.03144 -2.83621 D14 1.26361 0.00016 0.00186 0.02418 0.02603 1.28965 D15 -0.86398 0.00010 0.00109 0.02829 0.02936 -0.83462 D16 1.34446 0.00006 -0.00126 0.03041 0.02918 1.37364 D17 -0.80746 -0.00006 0.00090 0.02288 0.02377 -0.78369 D18 -2.93506 -0.00011 0.00013 0.02699 0.02710 -2.90796 D19 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D20 2.13767 -0.00014 -0.00623 -0.00334 -0.00953 2.12814 D21 -2.06912 -0.00014 -0.00672 -0.00342 -0.01015 -2.07927 D22 -2.13767 0.00014 0.00623 0.00334 0.00953 -2.12814 D23 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D24 2.07640 0.00000 -0.00049 -0.00008 -0.00062 2.07578 D25 2.06912 0.00014 0.00672 0.00342 0.01015 2.07927 D26 -2.07640 -0.00000 0.00049 0.00008 0.00062 -2.07578 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.44127 -0.00001 -0.00419 0.01906 0.01491 -0.42636 D29 1.59006 0.00010 -0.00089 0.02441 0.02353 1.61360 D30 -2.59633 0.00004 0.00117 0.02018 0.02135 -2.57498 D31 -2.59074 0.00029 0.00165 0.02559 0.02724 -2.56350 D32 -0.55941 0.00039 0.00494 0.03094 0.03586 -0.52355 D33 1.53738 0.00034 0.00701 0.02671 0.03368 1.57106 D34 1.62689 0.00022 -0.00034 0.02672 0.02644 1.65333 D35 -2.62497 0.00032 0.00295 0.03208 0.03506 -2.58991 D36 -0.52818 0.00026 0.00502 0.02785 0.03288 -0.49530 D37 0.70808 -0.00007 0.00670 -0.03058 -0.02392 0.68416 D38 2.86000 0.00004 0.00454 -0.02304 -0.01851 2.84149 D39 -1.29559 0.00010 0.00531 -0.02716 -0.02183 -1.31742 D40 -1.34446 -0.00006 0.00126 -0.03041 -0.02918 -1.37364 D41 0.80746 0.00006 -0.00090 -0.02288 -0.02377 0.78369 D42 2.93506 0.00011 -0.00013 -0.02699 -0.02710 2.90796 D43 2.86765 -0.00027 0.00030 -0.03172 -0.03144 2.83621 D44 -1.26361 -0.00016 -0.00186 -0.02418 -0.02603 -1.28965 D45 0.86398 -0.00010 -0.00109 -0.02829 -0.02936 0.83462 D46 -2.12757 -0.00001 -0.00165 0.00662 0.00492 -2.12265 D47 1.01403 -0.00001 -0.00165 0.00662 0.00492 1.01895 D48 2.12757 0.00001 0.00165 -0.00662 -0.00492 2.12265 D49 -1.01403 0.00001 0.00165 -0.00662 -0.00492 -1.01895 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D54 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D55 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002175 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.071753 0.001800 NO RMS Displacement 0.019309 0.001200 NO Predicted change in Energy=-1.459693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003219 0.008035 -0.000404 2 6 0 -0.002410 -0.023951 1.541927 3 6 0 1.493049 -0.023951 1.972371 4 6 0 2.308221 0.008035 0.663054 5 6 0 1.366914 -0.592751 -0.402409 6 6 0 1.772909 -0.300428 -1.812924 7 6 0 2.042068 -1.207439 -2.748043 8 1 0 2.331155 -0.919777 -3.752395 9 1 0 1.982248 -2.271426 -2.540214 10 1 0 1.846500 0.756590 -2.068597 11 1 0 1.326821 -1.679778 -0.263116 12 1 0 2.539632 1.041224 0.385911 13 1 0 3.257234 -0.527616 0.737614 14 1 0 1.738939 0.821545 2.618192 15 1 0 1.723068 -0.929099 2.537256 16 1 0 -0.554008 0.821545 1.958203 17 1 0 -0.497538 -0.929099 1.898090 18 1 0 -0.840213 -0.527616 -0.441772 19 1 0 -0.045446 1.041224 -0.358162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542674 0.000000 3 C 2.472339 1.556174 0.000000 4 C 2.398585 2.472339 1.542674 0.000000 5 C 1.543443 2.445205 2.445205 1.543443 0.000000 6 C 2.551897 3.805683 3.805683 2.551897 1.496608 7 C 3.630950 4.897385 4.897385 3.630950 2.517076 8 H 4.511934 5.854731 5.854731 4.511934 3.501301 9 H 3.945013 5.064967 5.064967 3.945013 2.786897 10 H 2.869746 4.130811 4.130811 2.869746 2.197023 11 H 2.160937 2.786897 2.786897 2.160937 1.096648 12 H 2.765883 2.988804 2.178713 1.094457 2.160230 13 H 3.379379 3.394978 2.211482 1.092294 2.208439 14 H 3.245237 2.214837 1.091975 2.192816 3.355990 15 H 3.205592 2.187977 1.091465 2.175605 2.980203 16 H 2.192816 1.091975 2.214837 3.245237 3.355990 17 H 2.175605 1.091465 2.187977 3.205592 2.980203 18 H 1.092294 2.211482 3.394978 3.379379 2.208439 19 H 1.094457 2.178713 2.988804 2.765883 2.160230 6 7 8 9 10 6 C 0.000000 7 C 1.330249 0.000000 8 H 2.111108 1.083994 0.000000 9 H 2.111305 1.085744 1.848803 0.000000 10 H 1.089987 2.087416 2.424927 3.067529 0.000000 11 H 2.122147 2.628602 3.709630 2.442296 3.076641 12 H 2.687521 3.889181 4.584164 4.454945 2.566332 13 H 2.959743 3.753477 4.601259 3.925636 3.393254 14 H 4.571079 5.745010 6.630784 6.019537 4.688473 15 H 4.395655 5.302228 6.318985 5.258301 4.906187 16 H 4.571079 5.745010 6.630784 6.019537 4.688473 17 H 4.395655 5.302228 6.318985 5.258301 4.906187 18 H 2.959743 3.753477 4.601259 3.925636 3.393254 19 H 2.687521 3.889181 4.584164 4.454945 2.566332 11 12 13 14 15 11 H 0.000000 12 H 3.048934 0.000000 13 H 2.460779 1.760654 0.000000 14 H 3.837758 2.381689 2.768037 0.000000 15 H 2.926194 3.029395 2.398660 1.752585 0.000000 16 H 3.837758 3.477207 4.223225 2.386040 2.930039 17 H 2.926194 3.923424 3.950469 2.930039 2.310763 18 H 2.460779 3.817024 4.263804 4.223225 3.950469 19 H 3.048934 2.690032 3.817024 3.477207 3.923424 16 17 18 19 16 H 0.000000 17 H 1.752585 0.000000 18 H 2.768037 2.398660 0.000000 19 H 2.381689 3.029395 1.760654 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H4),X(C4H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315152 -0.415308 1.199293 2 6 0 0.315152 -1.899366 0.778087 3 6 0 0.315152 -1.899366 -0.778087 4 6 0 0.315152 -0.415308 -1.199293 5 6 0 -0.301952 0.335090 0.000000 6 6 0 -0.041331 1.808831 0.000000 7 6 0 -0.969105 2.762141 0.000000 8 1 0 -0.704035 3.813227 0.000000 9 1 0 -2.028183 2.522993 0.000000 10 1 0 1.009707 2.097605 0.000000 11 1 0 -1.385601 0.166746 0.000000 12 1 0 1.340980 -0.062777 -1.345016 13 1 0 -0.224488 -0.236047 -2.131902 14 1 0 1.172361 -2.433623 -1.193020 15 1 0 -0.579457 -2.397984 -1.155381 16 1 0 1.172361 -2.433623 1.193020 17 1 0 -0.579457 -2.397984 1.155381 18 1 0 -0.224488 -0.236047 2.131902 19 1 0 1.340980 -0.062777 1.345016 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9546395 1.6625994 1.4279038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 110 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 106 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 301.4223327876 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.14D+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 0.315152 -0.415308 1.199293 2 C 2 1.9255 1.100 0.315152 -1.899366 0.778087 3 C 3 1.9255 1.100 0.315152 -1.899366 -0.778087 4 C 4 1.9255 1.100 0.315152 -0.415308 -1.199293 5 C 5 1.9255 1.100 -0.301952 0.335090 -0.000000 6 C 6 1.9255 1.100 -0.041331 1.808831 0.000000 7 C 7 1.9255 1.100 -0.969105 2.762141 0.000000 8 H 8 1.4430 1.100 -0.704035 3.813227 0.000000 9 H 9 1.4430 1.100 -2.028183 2.522993 0.000000 10 H 10 1.4430 1.100 1.009707 2.097605 0.000000 11 H 11 1.4430 1.100 -1.385601 0.166746 0.000000 12 H 12 1.4430 1.100 1.340980 -0.062777 -1.345016 13 H 13 1.4430 1.100 -0.224488 -0.236047 -2.131902 14 H 14 1.4430 1.100 1.172361 -2.433623 -1.193020 15 H 15 1.4430 1.100 -0.579457 -2.397984 -1.155381 16 H 16 1.4430 1.100 1.172361 -2.433623 1.193020 17 H 17 1.4430 1.100 -0.579457 -2.397984 1.155381 18 H 18 1.4430 1.100 -0.224488 -0.236047 2.131902 19 H 19 1.4430 1.100 1.340980 -0.062777 1.345016 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 8.56D-06 NBF= 155 106 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 155 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/557342/Gau-20254.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999975 -0.000000 0.000000 0.007113 Ang= 0.82 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') 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= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1059 650. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1409 234. Error on total polarization charges = 0.01562 SCF Done: E(RB3LYP) = -274.034932233 A.U. after 9 cycles NFock= 9 Conv=0.56D-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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093484 0.000196637 -0.000006499 2 6 -0.000180638 0.000362732 0.000036786 3 6 0.000133440 0.000362732 0.000127188 4 6 -0.000075724 0.000196637 -0.000055203 5 6 0.000033834 -0.000909767 -0.000117548 6 6 -0.000034745 0.000104613 0.000120711 7 6 -0.000004090 0.000017338 0.000014211 8 1 -0.000002337 0.000002525 0.000008120 9 1 -0.000000621 -0.000007143 0.000002157 10 1 0.000002321 0.000003518 -0.000008064 11 1 -0.000007106 0.000041610 0.000024686 12 1 0.000248541 0.000481160 -0.000081704 13 1 -0.000373341 -0.000094361 -0.000246708 14 1 -0.000286085 -0.000168096 -0.000222569 15 1 0.000019570 -0.000404419 0.000359004 16 1 0.000360632 -0.000168096 -0.000036422 17 1 -0.000207430 -0.000404419 0.000293666 18 1 0.000447369 -0.000094361 -0.000010479 19 1 -0.000167074 0.000481160 -0.000201332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909767 RMS 0.000237740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527605 RMS 0.000146026 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= -1.36D-04 DEPred=-1.46D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.4853D-01 5.0708D-01 Trust test= 9.29D-01 RLast= 1.69D-01 DXMaxT set to 5.07D-01 ITU= 1 1 0 Eigenvalues --- 0.00256 0.00426 0.00814 0.01726 0.01845 Eigenvalues --- 0.01934 0.03011 0.03011 0.04046 0.04083 Eigenvalues --- 0.04176 0.04450 0.04905 0.05097 0.05483 Eigenvalues --- 0.05563 0.05773 0.06287 0.07030 0.07074 Eigenvalues --- 0.07191 0.07195 0.09075 0.09444 0.11341 Eigenvalues --- 0.13333 0.16000 0.16000 0.16001 0.19754 Eigenvalues --- 0.20420 0.22002 0.26146 0.26349 0.27304 Eigenvalues --- 0.28002 0.28415 0.31714 0.31833 0.32034 Eigenvalues --- 0.32615 0.32941 0.34093 0.34826 0.35316 Eigenvalues --- 0.35519 0.36466 0.36473 0.37080 0.37098 Eigenvalues --- 0.59441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.75530661D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07404 -0.07404 Iteration 1 RMS(Cart)= 0.00150699 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91523 0.00027 -0.00016 0.00101 0.00086 2.91609 R2 2.91668 -0.00005 0.00038 -0.00041 -0.00004 2.91665 R3 2.06414 -0.00029 0.00037 -0.00092 -0.00055 2.06358 R4 2.06822 0.00053 -0.00066 0.00184 0.00118 2.06941 R5 2.94074 -0.00011 0.00045 -0.00037 0.00009 2.94083 R6 2.06353 -0.00033 0.00040 -0.00101 -0.00060 2.06293 R7 2.06257 0.00052 -0.00055 0.00179 0.00124 2.06381 R8 2.91523 0.00027 -0.00016 0.00101 0.00086 2.91609 R9 2.06353 -0.00033 0.00040 -0.00101 -0.00060 2.06293 R10 2.06257 0.00052 -0.00055 0.00179 0.00124 2.06381 R11 2.91668 -0.00005 0.00038 -0.00041 -0.00004 2.91665 R12 2.06822 0.00053 -0.00066 0.00184 0.00118 2.06941 R13 2.06414 -0.00029 0.00037 -0.00092 -0.00055 2.06358 R14 2.82818 -0.00012 0.00007 -0.00037 -0.00030 2.82788 R15 2.07236 -0.00004 -0.00013 -0.00007 -0.00020 2.07216 R16 2.51381 -0.00003 0.00001 -0.00005 -0.00003 2.51378 R17 2.05978 0.00000 0.00001 0.00001 0.00002 2.05980 R18 2.04845 -0.00001 0.00000 -0.00002 -0.00002 2.04843 R19 2.05176 0.00001 0.00000 0.00002 0.00003 2.05178 A1 1.82922 0.00006 0.00034 -0.00042 -0.00009 1.82913 A2 1.97251 0.00006 -0.00047 0.00021 -0.00026 1.97225 A3 1.92434 0.00003 0.00003 0.00156 0.00158 1.92592 A4 1.96721 -0.00025 -0.00035 -0.00381 -0.00415 1.96306 A5 1.89822 0.00009 0.00038 0.00219 0.00256 1.90079 A6 1.87184 0.00002 0.00010 0.00043 0.00054 1.87238 A7 1.84734 -0.00006 0.00021 -0.00068 -0.00047 1.84687 A8 1.94649 0.00008 -0.00035 0.00042 0.00006 1.94655 A9 1.92313 0.00011 0.00032 0.00183 0.00215 1.92528 A10 1.96058 -0.00009 -0.00068 -0.00211 -0.00279 1.95778 A11 1.92376 -0.00005 0.00048 0.00011 0.00059 1.92434 A12 1.86352 0.00001 0.00006 0.00049 0.00055 1.86407 A13 1.84734 -0.00006 0.00021 -0.00068 -0.00047 1.84687 A14 1.96058 -0.00009 -0.00068 -0.00211 -0.00279 1.95778 A15 1.92376 -0.00005 0.00048 0.00011 0.00059 1.92434 A16 1.94649 0.00008 -0.00035 0.00042 0.00006 1.94655 A17 1.92313 0.00011 0.00032 0.00183 0.00215 1.92528 A18 1.86352 0.00001 0.00006 0.00049 0.00055 1.86407 A19 1.82922 0.00006 0.00034 -0.00042 -0.00009 1.82913 A20 1.92434 0.00003 0.00003 0.00156 0.00158 1.92592 A21 1.97251 0.00006 -0.00047 0.00021 -0.00026 1.97225 A22 1.89822 0.00009 0.00038 0.00219 0.00256 1.90079 A23 1.96721 -0.00025 -0.00035 -0.00381 -0.00415 1.96306 A24 1.87184 0.00002 0.00010 0.00043 0.00054 1.87238 A25 1.77985 -0.00012 0.00053 -0.00162 -0.00110 1.77874 A26 1.99230 -0.00002 0.00003 -0.00059 -0.00056 1.99174 A27 1.89700 0.00008 -0.00027 0.00081 0.00055 1.89755 A28 1.99230 -0.00002 0.00003 -0.00059 -0.00056 1.99174 A29 1.89700 0.00008 -0.00027 0.00081 0.00055 1.89755 A30 1.89995 0.00001 -0.00005 0.00115 0.00109 1.90104 A31 2.19474 -0.00002 0.00003 -0.00010 -0.00007 2.19466 A32 2.01396 0.00002 0.00003 0.00009 0.00012 2.01408 A33 2.07449 0.00000 -0.00006 0.00001 -0.00004 2.07444 A34 2.12273 -0.00000 0.00003 -0.00003 -0.00000 2.12273 A35 2.12054 0.00000 -0.00002 0.00001 -0.00001 2.12053 A36 2.03992 0.00000 -0.00001 0.00002 0.00001 2.03993 D1 0.42636 0.00011 -0.00110 0.00272 0.00161 0.42797 D2 2.56350 0.00001 -0.00202 -0.00006 -0.00207 2.56143 D3 -1.65333 0.00014 -0.00196 0.00200 0.00005 -1.65328 D4 2.57498 -0.00013 -0.00158 -0.00216 -0.00374 2.57125 D5 -1.57106 -0.00023 -0.00249 -0.00493 -0.00743 -1.57848 D6 0.49530 -0.00010 -0.00243 -0.00287 -0.00530 0.49000 D7 -1.61360 -0.00004 -0.00174 -0.00037 -0.00211 -1.61571 D8 0.52355 -0.00014 -0.00266 -0.00314 -0.00580 0.51775 D9 2.58991 -0.00001 -0.00260 -0.00108 -0.00368 2.58623 D10 -0.68416 -0.00014 0.00177 -0.00422 -0.00245 -0.68661 D11 -2.84149 -0.00002 0.00137 -0.00208 -0.00071 -2.84220 D12 1.31742 -0.00008 0.00162 -0.00376 -0.00214 1.31528 D13 -2.83621 -0.00011 0.00233 -0.00195 0.00038 -2.83583 D14 1.28965 0.00002 0.00193 0.00020 0.00212 1.29177 D15 -0.83462 -0.00004 0.00217 -0.00148 0.00069 -0.83394 D16 1.37364 -0.00004 0.00216 -0.00159 0.00057 1.37422 D17 -0.78369 0.00009 0.00176 0.00055 0.00232 -0.78137 D18 -2.90796 0.00003 0.00201 -0.00112 0.00088 -2.90707 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 2.12814 0.00000 -0.00071 -0.00117 -0.00188 2.12626 D21 -2.07927 -0.00007 -0.00075 -0.00185 -0.00260 -2.08187 D22 -2.12814 -0.00000 0.00071 0.00117 0.00188 -2.12626 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D24 2.07578 -0.00008 -0.00005 -0.00067 -0.00072 2.07506 D25 2.07927 0.00007 0.00075 0.00185 0.00260 2.08187 D26 -2.07578 0.00008 0.00005 0.00067 0.00072 -2.07506 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.42636 -0.00011 0.00110 -0.00272 -0.00161 -0.42797 D29 1.61360 0.00004 0.00174 0.00037 0.00211 1.61571 D30 -2.57498 0.00013 0.00158 0.00216 0.00374 -2.57125 D31 -2.56350 -0.00001 0.00202 0.00006 0.00207 -2.56143 D32 -0.52355 0.00014 0.00266 0.00314 0.00580 -0.51775 D33 1.57106 0.00023 0.00249 0.00493 0.00743 1.57848 D34 1.65333 -0.00014 0.00196 -0.00200 -0.00005 1.65328 D35 -2.58991 0.00001 0.00260 0.00108 0.00368 -2.58623 D36 -0.49530 0.00010 0.00243 0.00287 0.00530 -0.49000 D37 0.68416 0.00014 -0.00177 0.00422 0.00245 0.68661 D38 2.84149 0.00002 -0.00137 0.00208 0.00071 2.84220 D39 -1.31742 0.00008 -0.00162 0.00376 0.00214 -1.31528 D40 -1.37364 0.00004 -0.00216 0.00159 -0.00057 -1.37422 D41 0.78369 -0.00009 -0.00176 -0.00055 -0.00232 0.78137 D42 2.90796 -0.00003 -0.00201 0.00112 -0.00088 2.90707 D43 2.83621 0.00011 -0.00233 0.00195 -0.00038 2.83583 D44 -1.28965 -0.00002 -0.00193 -0.00020 -0.00212 -1.29177 D45 0.83462 0.00004 -0.00217 0.00148 -0.00069 0.83394 D46 -2.12265 -0.00010 0.00036 -0.00149 -0.00113 -2.12378 D47 1.01895 -0.00010 0.00036 -0.00149 -0.00113 1.01781 D48 2.12265 0.00010 -0.00036 0.00149 0.00113 2.12378 D49 -1.01895 0.00010 -0.00036 0.00149 0.00113 -1.01781 D50 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D53 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D55 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.005974 0.001800 NO RMS Displacement 0.001507 0.001200 NO Predicted change in Energy=-8.779726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003851 0.008984 -0.000599 2 6 0 -0.002497 -0.024573 1.542149 3 6 0 1.493005 -0.024573 1.972606 4 6 0 2.307791 0.008984 0.662553 5 6 0 1.366934 -0.593221 -0.402479 6 6 0 1.772861 -0.300464 -1.812757 7 6 0 2.042077 -1.207228 -2.748076 8 1 0 2.331142 -0.919310 -3.752350 9 1 0 1.982325 -2.271278 -2.540483 10 1 0 1.846394 0.756617 -2.068230 11 1 0 1.326611 -1.680027 -0.262388 12 1 0 2.541571 1.042436 0.385915 13 1 0 3.254989 -0.529533 0.735243 14 1 0 1.736130 0.822100 2.617389 15 1 0 1.723382 -0.929324 2.539242 16 1 0 -0.551202 0.822100 1.959017 17 1 0 -0.498859 -0.929324 1.899605 18 1 0 -0.837052 -0.529533 -0.442586 19 1 0 -0.047089 1.042436 -0.359190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543127 0.000000 3 C 2.472296 1.556219 0.000000 4 C 2.397480 2.472296 1.543127 0.000000 5 C 1.543423 2.445461 2.445461 1.543423 0.000000 6 C 2.551288 3.805708 3.805708 2.551288 1.496452 7 C 3.630725 4.897447 4.897447 3.630725 2.516872 8 H 4.511501 5.854754 5.854754 4.511501 3.501095 9 H 3.945246 5.065086 5.065086 3.945246 2.786691 10 H 2.868627 4.130798 4.130798 2.868627 2.196968 11 H 2.161247 2.786290 2.786290 2.161247 1.096540 12 H 2.767209 2.991266 2.180731 1.095083 2.162571 13 H 3.376591 3.393715 2.211479 1.092002 2.205271 14 H 3.242810 2.212650 1.091655 2.193020 3.355450 15 H 3.207492 2.188933 1.092120 2.178053 2.982238 16 H 2.193020 1.091655 2.212650 3.242810 3.355450 17 H 2.178053 1.092120 2.188933 3.207492 2.982238 18 H 1.092002 2.211479 3.393715 3.376591 2.205271 19 H 1.095083 2.180731 2.991266 2.767209 2.162571 6 7 8 9 10 6 C 0.000000 7 C 1.330233 0.000000 8 H 2.111082 1.083984 0.000000 9 H 2.111296 1.085757 1.848813 0.000000 10 H 1.089997 2.087383 2.424865 3.067515 0.000000 11 H 2.122729 2.629462 3.710472 2.443206 3.077089 12 H 2.688579 3.890036 4.584535 4.456149 2.566669 13 H 2.956600 3.750191 4.598251 3.922210 3.390838 14 H 4.570306 5.744562 6.630243 6.019406 4.687374 15 H 4.397478 5.304199 6.320886 5.260371 4.907782 16 H 4.570306 5.744562 6.630243 6.019406 4.687374 17 H 4.397478 5.304199 6.320886 5.260371 4.907782 18 H 2.956600 3.750191 4.598251 3.922210 3.390838 19 H 2.688579 3.890036 4.584535 4.456149 2.566669 11 12 13 14 15 11 H 0.000000 12 H 3.050940 0.000000 13 H 2.457142 1.761273 0.000000 14 H 3.836856 2.382596 2.770617 0.000000 15 H 2.927476 3.032176 2.400014 1.753213 0.000000 16 H 3.836856 3.476844 4.220382 2.380198 2.928801 17 H 2.927476 3.927253 3.950563 2.928801 2.312464 18 H 2.457142 3.817407 4.258178 4.220382 3.950563 19 H 3.050940 2.693761 3.817407 3.476844 3.927253 16 17 18 19 16 H 0.000000 17 H 1.753213 0.000000 18 H 2.770617 2.400014 0.000000 19 H 2.382596 3.032176 1.761273 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H4),X(C4H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316494 -0.414611 1.198740 2 6 0 0.316494 -1.899303 0.778110 3 6 0 0.316494 -1.899303 -0.778110 4 6 0 0.316494 -0.414611 -1.198740 5 6 0 -0.302807 0.334817 -0.000000 6 6 0 -0.043293 1.808595 -0.000000 7 6 0 -0.971823 2.761144 -0.000000 8 1 0 -0.707599 3.812432 -0.000000 9 1 0 -2.030720 2.521130 -0.000000 10 1 0 1.007509 2.098263 -0.000000 11 1 0 -1.386041 0.164512 -0.000000 12 1 0 1.342213 -0.060828 -1.346880 13 1 0 -0.226227 -0.234687 -2.129089 14 1 0 1.175435 -2.432403 -1.190099 15 1 0 -0.577159 -2.400434 -1.156232 16 1 0 1.175435 -2.432403 1.190099 17 1 0 -0.577159 -2.400434 1.156232 18 1 0 -0.226227 -0.234687 2.129089 19 1 0 1.342213 -0.060828 1.346880 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9565793 1.6623798 1.4280746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 110 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 106 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 301.4164775051 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.14D+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 0.316494 -0.414611 1.198740 2 C 2 1.9255 1.100 0.316494 -1.899303 0.778110 3 C 3 1.9255 1.100 0.316494 -1.899303 -0.778110 4 C 4 1.9255 1.100 0.316494 -0.414611 -1.198740 5 C 5 1.9255 1.100 -0.302807 0.334817 -0.000000 6 C 6 1.9255 1.100 -0.043293 1.808595 -0.000000 7 C 7 1.9255 1.100 -0.971823 2.761144 -0.000000 8 H 8 1.4430 1.100 -0.707599 3.812432 -0.000000 9 H 9 1.4430 1.100 -2.030720 2.521130 -0.000000 10 H 10 1.4430 1.100 1.007509 2.098263 -0.000000 11 H 11 1.4430 1.100 -1.386041 0.164512 0.000000 12 H 12 1.4430 1.100 1.342213 -0.060828 -1.346880 13 H 13 1.4430 1.100 -0.226227 -0.234687 -2.129089 14 H 14 1.4430 1.100 1.175435 -2.432403 -1.190099 15 H 15 1.4430 1.100 -0.577159 -2.400434 -1.156232 16 H 16 1.4430 1.100 1.175435 -2.432403 1.190099 17 H 17 1.4430 1.100 -0.577159 -2.400434 1.156232 18 H 18 1.4430 1.100 -0.226227 -0.234687 2.129089 19 H 19 1.4430 1.100 1.342213 -0.060828 1.346880 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 8.53D-06 NBF= 155 106 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 155 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/557342/Gau-20254.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000499 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') 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= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1407 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1409 234. Error on total polarization charges = 0.01563 SCF Done: E(RB3LYP) = -274.034940695 A.U. after 7 cycles NFock= 7 Conv=0.30D-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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212168 -0.000225818 -0.000013498 2 6 -0.000078761 0.000234201 -0.000020326 3 6 0.000077515 0.000234201 0.000024656 4 6 0.000186878 -0.000225818 0.000101361 5 6 0.000005514 0.000099840 -0.000019156 6 6 -0.000016019 0.000022334 0.000055653 7 6 0.000004525 -0.000012942 -0.000015719 8 1 0.000000049 -0.000000497 -0.000000171 9 1 0.000000584 0.000000608 -0.000002027 10 1 -0.000004569 -0.000012188 0.000015875 11 1 -0.000010058 0.000050197 0.000034943 12 1 0.000000429 0.000050446 -0.000009487 13 1 -0.000038444 0.000036903 -0.000040871 14 1 -0.000049980 -0.000100206 -0.000062011 15 1 0.000039557 -0.000069202 0.000010938 16 1 0.000075299 -0.000100206 -0.000025951 17 1 -0.000039319 -0.000069202 -0.000011765 18 1 0.000054289 0.000036903 -0.000014180 19 1 0.000004680 0.000050446 -0.000008263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234201 RMS 0.000083166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125088 RMS 0.000035180 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= -8.46D-06 DEPred=-8.78D-06 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 8.5280D-01 6.5440D-02 Trust test= 9.64D-01 RLast= 2.18D-02 DXMaxT set to 5.07D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00256 0.00414 0.00814 0.01726 0.01830 Eigenvalues --- 0.01938 0.03011 0.03011 0.04058 0.04135 Eigenvalues --- 0.04444 0.04573 0.04904 0.05089 0.05487 Eigenvalues --- 0.05558 0.05767 0.06414 0.07027 0.07053 Eigenvalues --- 0.07184 0.07209 0.08873 0.09433 0.11383 Eigenvalues --- 0.13312 0.16000 0.16000 0.16004 0.20292 Eigenvalues --- 0.20411 0.22006 0.26136 0.26345 0.27297 Eigenvalues --- 0.27961 0.28764 0.31504 0.31714 0.31911 Eigenvalues --- 0.32034 0.32758 0.34076 0.34831 0.35316 Eigenvalues --- 0.35519 0.36051 0.36466 0.36904 0.37080 Eigenvalues --- 0.59450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.53487321D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93613 0.09482 -0.03094 Iteration 1 RMS(Cart)= 0.00065788 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91609 -0.00003 -0.00012 0.00007 -0.00005 2.91604 R2 2.91665 0.00003 0.00016 -0.00009 0.00007 2.91672 R3 2.06358 -0.00005 0.00019 -0.00036 -0.00017 2.06342 R4 2.06941 0.00005 -0.00035 0.00057 0.00022 2.06962 R5 2.94083 0.00011 0.00018 0.00017 0.00035 2.94118 R6 2.06293 -0.00013 0.00021 -0.00055 -0.00034 2.06258 R7 2.06381 0.00007 -0.00031 0.00058 0.00027 2.06407 R8 2.91609 -0.00003 -0.00012 0.00007 -0.00005 2.91604 R9 2.06293 -0.00013 0.00021 -0.00055 -0.00034 2.06258 R10 2.06381 0.00007 -0.00031 0.00058 0.00027 2.06407 R11 2.91665 0.00003 0.00016 -0.00009 0.00007 2.91672 R12 2.06941 0.00005 -0.00035 0.00057 0.00022 2.06962 R13 2.06358 -0.00005 0.00019 -0.00036 -0.00017 2.06342 R14 2.82788 -0.00006 0.00005 -0.00023 -0.00018 2.82770 R15 2.07216 -0.00004 -0.00004 -0.00008 -0.00012 2.07204 R16 2.51378 0.00002 0.00001 0.00003 0.00003 2.51381 R17 2.05980 -0.00002 0.00000 -0.00005 -0.00004 2.05975 R18 2.04843 -0.00000 0.00000 -0.00001 -0.00000 2.04843 R19 2.05178 -0.00000 -0.00000 0.00000 0.00000 2.05178 A1 1.82913 -0.00006 0.00015 -0.00027 -0.00012 1.82901 A2 1.97225 0.00005 -0.00018 0.00068 0.00050 1.97275 A3 1.92592 0.00000 -0.00009 -0.00004 -0.00013 1.92579 A4 1.96306 0.00002 0.00012 -0.00027 -0.00014 1.96291 A5 1.90079 0.00000 -0.00001 -0.00008 -0.00009 1.90070 A6 1.87238 -0.00001 0.00001 -0.00004 -0.00003 1.87235 A7 1.84687 0.00003 0.00012 0.00014 0.00026 1.84713 A8 1.94655 0.00002 -0.00015 0.00038 0.00022 1.94678 A9 1.92528 -0.00004 -0.00000 -0.00031 -0.00032 1.92497 A10 1.95778 -0.00001 -0.00011 -0.00009 -0.00020 1.95759 A11 1.92434 -0.00001 0.00016 -0.00016 0.00000 1.92434 A12 1.86407 0.00001 -0.00001 0.00003 0.00002 1.86410 A13 1.84687 0.00003 0.00012 0.00014 0.00026 1.84713 A14 1.95778 -0.00001 -0.00011 -0.00009 -0.00020 1.95759 A15 1.92434 -0.00001 0.00016 -0.00016 0.00000 1.92434 A16 1.94655 0.00002 -0.00015 0.00038 0.00022 1.94678 A17 1.92528 -0.00004 -0.00000 -0.00031 -0.00032 1.92497 A18 1.86407 0.00001 -0.00001 0.00003 0.00002 1.86410 A19 1.82913 -0.00006 0.00015 -0.00027 -0.00012 1.82901 A20 1.92592 0.00000 -0.00009 -0.00004 -0.00013 1.92579 A21 1.97225 0.00005 -0.00018 0.00068 0.00050 1.97275 A22 1.90079 0.00000 -0.00001 -0.00008 -0.00009 1.90070 A23 1.96306 0.00002 0.00012 -0.00027 -0.00014 1.96291 A24 1.87238 -0.00001 0.00001 -0.00004 -0.00003 1.87235 A25 1.77874 0.00011 0.00029 0.00061 0.00090 1.77965 A26 1.99174 -0.00004 0.00005 -0.00016 -0.00011 1.99163 A27 1.89755 -0.00003 -0.00015 -0.00026 -0.00041 1.89714 A28 1.99174 -0.00004 0.00005 -0.00016 -0.00011 1.99163 A29 1.89755 -0.00003 -0.00015 -0.00026 -0.00041 1.89714 A30 1.90104 0.00004 -0.00009 0.00022 0.00013 1.90117 A31 2.19466 0.00001 0.00002 0.00002 0.00003 2.19470 A32 2.01408 -0.00002 0.00001 -0.00010 -0.00010 2.01398 A33 2.07444 0.00001 -0.00002 0.00008 0.00006 2.07450 A34 2.12273 0.00000 0.00001 -0.00001 0.00000 2.12273 A35 2.12053 0.00000 -0.00001 0.00001 0.00001 2.12054 A36 2.03993 -0.00000 -0.00000 -0.00001 -0.00001 2.03992 D1 0.42797 -0.00004 -0.00056 -0.00034 -0.00091 0.42706 D2 2.56143 -0.00002 -0.00071 -0.00014 -0.00085 2.56057 D3 -1.65328 -0.00003 -0.00082 -0.00007 -0.00089 -1.65417 D4 2.57125 -0.00002 -0.00042 -0.00045 -0.00088 2.57037 D5 -1.57848 -0.00001 -0.00057 -0.00025 -0.00082 -1.57930 D6 0.49000 -0.00001 -0.00068 -0.00018 -0.00086 0.48914 D7 -1.61571 -0.00000 -0.00059 -0.00008 -0.00067 -1.61637 D8 0.51775 0.00001 -0.00074 0.00013 -0.00061 0.51714 D9 2.58623 0.00001 -0.00085 0.00020 -0.00065 2.58558 D10 -0.68661 0.00002 0.00090 0.00034 0.00123 -0.68538 D11 -2.84220 0.00002 0.00062 0.00021 0.00083 -2.84137 D12 1.31528 0.00002 0.00081 0.00023 0.00104 1.31632 D13 -2.83583 -0.00001 0.00095 -0.00016 0.00079 -2.83504 D14 1.29177 -0.00001 0.00067 -0.00029 0.00038 1.29215 D15 -0.83394 -0.00001 0.00086 -0.00027 0.00059 -0.83334 D16 1.37422 -0.00001 0.00087 0.00011 0.00097 1.37519 D17 -0.78137 -0.00001 0.00059 -0.00002 0.00056 -0.78081 D18 -2.90707 -0.00001 0.00078 -0.00001 0.00078 -2.90630 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 2.12626 0.00003 -0.00017 0.00050 0.00033 2.12659 D21 -2.08187 0.00003 -0.00015 0.00038 0.00023 -2.08164 D22 -2.12626 -0.00003 0.00017 -0.00050 -0.00033 -2.12659 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 2.07506 0.00000 0.00003 -0.00013 -0.00010 2.07496 D25 2.08187 -0.00003 0.00015 -0.00038 -0.00023 2.08164 D26 -2.07506 -0.00000 -0.00003 0.00013 0.00010 -2.07496 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.42797 0.00004 0.00056 0.00034 0.00091 -0.42706 D29 1.61571 0.00000 0.00059 0.00008 0.00067 1.61637 D30 -2.57125 0.00002 0.00042 0.00045 0.00088 -2.57037 D31 -2.56143 0.00002 0.00071 0.00014 0.00085 -2.56057 D32 -0.51775 -0.00001 0.00074 -0.00013 0.00061 -0.51714 D33 1.57848 0.00001 0.00057 0.00025 0.00082 1.57930 D34 1.65328 0.00003 0.00082 0.00007 0.00089 1.65417 D35 -2.58623 -0.00001 0.00085 -0.00020 0.00065 -2.58558 D36 -0.49000 0.00001 0.00068 0.00018 0.00086 -0.48914 D37 0.68661 -0.00002 -0.00090 -0.00034 -0.00123 0.68538 D38 2.84220 -0.00002 -0.00062 -0.00021 -0.00083 2.84137 D39 -1.31528 -0.00002 -0.00081 -0.00023 -0.00104 -1.31632 D40 -1.37422 0.00001 -0.00087 -0.00011 -0.00097 -1.37519 D41 0.78137 0.00001 -0.00059 0.00002 -0.00056 0.78081 D42 2.90707 0.00001 -0.00078 0.00001 -0.00078 2.90630 D43 2.83583 0.00001 -0.00095 0.00016 -0.00079 2.83504 D44 -1.29177 0.00001 -0.00067 0.00029 -0.00038 -1.29215 D45 0.83394 0.00001 -0.00086 0.00027 -0.00059 0.83334 D46 -2.12378 0.00004 0.00022 0.00029 0.00051 -2.12327 D47 1.01781 0.00004 0.00022 0.00029 0.00051 1.01832 D48 2.12378 -0.00004 -0.00022 -0.00029 -0.00051 2.12327 D49 -1.01781 -0.00004 -0.00022 -0.00029 -0.00051 -1.01832 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002539 0.001800 NO RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-4.267043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003397 0.008346 -0.000715 2 6 0 -0.002560 -0.024174 1.542031 3 6 0 1.493121 -0.024174 1.972539 4 6 0 2.308237 0.008346 0.662696 5 6 0 1.366895 -0.593187 -0.402343 6 6 0 1.772778 -0.300150 -1.812472 7 6 0 2.042058 -1.206695 -2.748011 8 1 0 2.331104 -0.918533 -3.752219 9 1 0 1.982378 -2.270799 -2.540669 10 1 0 1.846223 0.756987 -2.067635 11 1 0 1.326597 -1.679942 -0.262338 12 1 0 2.542831 1.041688 0.385879 13 1 0 3.254945 -0.530877 0.735202 14 1 0 1.736089 0.822629 2.616902 15 1 0 1.723411 -0.928818 2.539656 16 1 0 -0.550908 0.822629 1.958626 17 1 0 -0.499105 -0.928818 1.899940 18 1 0 -0.836992 -0.530877 -0.442597 19 1 0 -0.048137 1.041688 -0.359890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543100 0.000000 3 C 2.472664 1.556406 0.000000 4 C 2.398417 2.472664 1.543100 0.000000 5 C 1.543462 2.445357 2.445357 1.543462 0.000000 6 C 2.551146 3.805349 3.805349 2.551146 1.496354 7 C 3.630440 4.897272 4.897272 3.630440 2.516823 8 H 4.511220 5.854481 5.854481 4.511220 3.501031 9 H 3.944900 5.065149 5.065149 3.944900 2.786690 10 H 2.868559 4.130121 4.130121 2.868559 2.196799 11 H 2.160930 2.786390 2.786390 2.160930 1.096477 12 H 2.768750 2.991950 2.180698 1.095198 2.162622 13 H 3.377114 3.393974 2.211735 1.091913 2.205135 14 H 3.243024 2.212539 1.091473 2.193018 3.355097 15 H 3.207836 2.189204 1.092261 2.177906 2.982467 16 H 2.193018 1.091473 2.212539 3.243024 3.355097 17 H 2.177906 1.092261 2.189204 3.207836 2.982467 18 H 1.091913 2.211735 3.393974 3.377114 2.205135 19 H 1.095198 2.180698 2.991950 2.768750 2.162622 6 7 8 9 10 6 C 0.000000 7 C 1.330251 0.000000 8 H 2.111100 1.083983 0.000000 9 H 2.111317 1.085757 1.848806 0.000000 10 H 1.089973 2.087417 2.424933 3.067537 0.000000 11 H 2.122692 2.629528 3.710532 2.443349 3.076968 12 H 2.688170 3.889378 4.583792 4.455486 2.566330 13 H 2.956466 3.749745 4.597902 3.921490 3.391015 14 H 4.569610 5.744046 6.629584 6.019177 4.686291 15 H 4.397577 5.304543 6.321162 5.260958 4.907561 16 H 4.569610 5.744046 6.629584 6.019177 4.686291 17 H 4.397577 5.304543 6.321162 5.260958 4.907561 18 H 2.956466 3.749745 4.597902 3.921490 3.391015 19 H 2.688170 3.889378 4.583792 4.455486 2.566330 11 12 13 14 15 11 H 0.000000 12 H 3.050685 0.000000 13 H 2.456412 1.761276 0.000000 14 H 3.836739 2.382495 2.771226 0.000000 15 H 2.927938 3.032012 2.400002 1.753195 0.000000 16 H 3.836739 3.477462 4.220576 2.379850 2.928770 17 H 2.927938 3.927932 3.950678 2.928770 2.312750 18 H 2.456412 3.818709 4.258070 4.220576 3.950678 19 H 3.050685 2.696162 3.818709 3.477462 3.927932 16 17 18 19 16 H 0.000000 17 H 1.753195 0.000000 18 H 2.771226 2.400002 0.000000 19 H 2.382495 3.032012 1.761276 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H4),X(C4H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315530 -0.414829 1.199208 2 6 0 0.315530 -1.899387 0.778203 3 6 0 0.315530 -1.899387 -0.778203 4 6 0 0.315530 -0.414829 -1.199208 5 6 0 -0.302574 0.334918 -0.000000 6 6 0 -0.041752 1.808366 -0.000000 7 6 0 -0.969405 2.761795 -0.000000 8 1 0 -0.704203 3.812836 -0.000000 9 1 0 -2.028527 2.522777 -0.000000 10 1 0 1.009315 2.096982 -0.000000 11 1 0 -1.385877 0.165458 -0.000000 12 1 0 1.341376 -0.061365 -1.348081 13 1 0 -0.227773 -0.234500 -2.129035 14 1 0 1.174223 -2.432721 -1.189925 15 1 0 -0.578353 -2.400380 -1.156375 16 1 0 1.174223 -2.432721 1.189925 17 1 0 -0.578353 -2.400380 1.156375 18 1 0 -0.227773 -0.234500 2.129035 19 1 0 1.341376 -0.061365 1.348081 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9549747 1.6626566 1.4280779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 110 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 106 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 301.4133818187 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.14D+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 0.315530 -0.414829 1.199208 2 C 2 1.9255 1.100 0.315530 -1.899387 0.778203 3 C 3 1.9255 1.100 0.315530 -1.899387 -0.778203 4 C 4 1.9255 1.100 0.315530 -0.414829 -1.199208 5 C 5 1.9255 1.100 -0.302574 0.334918 0.000000 6 C 6 1.9255 1.100 -0.041752 1.808366 -0.000000 7 C 7 1.9255 1.100 -0.969405 2.761795 -0.000000 8 H 8 1.4430 1.100 -0.704203 3.812836 0.000000 9 H 9 1.4430 1.100 -2.028527 2.522777 -0.000000 10 H 10 1.4430 1.100 1.009315 2.096982 -0.000000 11 H 11 1.4430 1.100 -1.385877 0.165458 0.000000 12 H 12 1.4430 1.100 1.341376 -0.061365 -1.348081 13 H 13 1.4430 1.100 -0.227773 -0.234500 -2.129035 14 H 14 1.4430 1.100 1.174223 -2.432721 -1.189925 15 H 15 1.4430 1.100 -0.578353 -2.400380 -1.156375 16 H 16 1.4430 1.100 1.174223 -2.432721 1.189925 17 H 17 1.4430 1.100 -0.578353 -2.400380 1.156375 18 H 18 1.4430 1.100 -0.227773 -0.234500 2.129035 19 H 19 1.4430 1.100 1.341376 -0.061365 1.348081 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 8.54D-06 NBF= 155 106 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 155 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/557342/Gau-20254.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000361 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') 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= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 955 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1411 1379. Error on total polarization charges = 0.01563 SCF Done: E(RB3LYP) = -274.034941176 A.U. after 7 cycles NFock= 7 Conv=0.21D-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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012113 -0.000011166 0.000006442 2 6 -0.000032833 0.000020322 0.000000044 3 6 0.000027786 0.000020322 0.000017492 4 6 0.000006834 -0.000011166 0.000011896 5 6 0.000004643 0.000015533 -0.000016130 6 6 0.000000388 -0.000013843 -0.000001347 7 6 0.000002663 0.000004289 -0.000009252 8 1 0.000000516 0.000000537 -0.000001791 9 1 -0.000000001 0.000002161 0.000000003 10 1 -0.000000968 0.000001428 0.000003362 11 1 -0.000002509 -0.000002922 0.000008717 12 1 -0.000001971 -0.000008978 0.000006663 13 1 -0.000012290 0.000005073 -0.000008493 14 1 -0.000012497 -0.000014666 -0.000004985 15 1 -0.000004446 0.000005823 -0.000012689 16 1 0.000013235 -0.000014666 0.000002421 17 1 0.000010511 0.000005823 -0.000008384 18 1 0.000014924 0.000005073 -0.000000660 19 1 -0.000001873 -0.000008978 0.000006691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032833 RMS 0.000010700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016697 RMS 0.000005240 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= -4.80D-07 DEPred=-4.27D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.34D-03 DXMaxT set to 5.07D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00256 0.00415 0.00814 0.01726 0.01831 Eigenvalues --- 0.01939 0.03011 0.03011 0.04057 0.04102 Eigenvalues --- 0.04447 0.04525 0.04904 0.05085 0.05482 Eigenvalues --- 0.05558 0.05769 0.06202 0.07026 0.07073 Eigenvalues --- 0.07186 0.07211 0.08540 0.09436 0.11368 Eigenvalues --- 0.13322 0.15988 0.16000 0.16003 0.20417 Eigenvalues --- 0.20998 0.22109 0.26135 0.26348 0.27301 Eigenvalues --- 0.27957 0.28702 0.31714 0.31833 0.32034 Eigenvalues --- 0.32597 0.33022 0.34188 0.34820 0.35198 Eigenvalues --- 0.35319 0.35520 0.36466 0.36810 0.37080 Eigenvalues --- 0.59432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.41211112D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12098 -0.11212 -0.01163 0.00276 Iteration 1 RMS(Cart)= 0.00006370 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 9.28D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91604 -0.00000 0.00001 -0.00002 -0.00001 2.91602 R2 2.91672 0.00000 -0.00001 0.00001 0.00001 2.91673 R3 2.06342 -0.00001 -0.00004 -0.00001 -0.00004 2.06337 R4 2.06962 -0.00001 0.00006 -0.00009 -0.00003 2.06960 R5 2.94118 0.00001 0.00003 0.00001 0.00004 2.94122 R6 2.06258 -0.00002 -0.00006 0.00001 -0.00006 2.06253 R7 2.06407 -0.00001 0.00006 -0.00010 -0.00003 2.06404 R8 2.91604 -0.00000 0.00001 -0.00002 -0.00001 2.91602 R9 2.06258 -0.00002 -0.00006 0.00001 -0.00006 2.06253 R10 2.06407 -0.00001 0.00006 -0.00010 -0.00003 2.06404 R11 2.91672 0.00000 -0.00001 0.00001 0.00001 2.91673 R12 2.06962 -0.00001 0.00006 -0.00009 -0.00003 2.06960 R13 2.06342 -0.00001 -0.00004 -0.00001 -0.00004 2.06337 R14 2.82770 0.00001 -0.00003 0.00004 0.00002 2.82772 R15 2.07204 0.00000 -0.00001 0.00002 0.00001 2.07205 R16 2.51381 0.00000 0.00000 0.00001 0.00001 2.51382 R17 2.05975 -0.00000 -0.00001 0.00000 -0.00000 2.05975 R18 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 R19 2.05178 -0.00000 0.00000 -0.00000 -0.00000 2.05178 A1 1.82901 0.00000 -0.00003 0.00006 0.00003 1.82903 A2 1.97275 0.00000 0.00008 -0.00001 0.00006 1.97281 A3 1.92579 -0.00000 -0.00000 -0.00003 -0.00003 1.92576 A4 1.96291 -0.00001 -0.00004 -0.00005 -0.00009 1.96282 A5 1.90070 0.00000 -0.00000 0.00003 0.00003 1.90073 A6 1.87235 0.00000 -0.00000 -0.00000 -0.00001 1.87235 A7 1.84713 -0.00000 0.00002 -0.00001 0.00000 1.84713 A8 1.94678 0.00001 0.00004 0.00008 0.00013 1.94690 A9 1.92497 -0.00000 -0.00003 -0.00003 -0.00006 1.92490 A10 1.95759 -0.00000 -0.00002 -0.00002 -0.00005 1.95754 A11 1.92434 -0.00000 -0.00001 -0.00005 -0.00006 1.92429 A12 1.86410 0.00000 0.00001 0.00003 0.00003 1.86413 A13 1.84713 -0.00000 0.00002 -0.00001 0.00000 1.84713 A14 1.95759 -0.00000 -0.00002 -0.00002 -0.00005 1.95754 A15 1.92434 -0.00000 -0.00001 -0.00005 -0.00006 1.92429 A16 1.94678 0.00001 0.00004 0.00008 0.00013 1.94690 A17 1.92497 -0.00000 -0.00003 -0.00003 -0.00006 1.92490 A18 1.86410 0.00000 0.00001 0.00003 0.00003 1.86413 A19 1.82901 0.00000 -0.00003 0.00006 0.00003 1.82903 A20 1.92579 -0.00000 -0.00000 -0.00003 -0.00003 1.92576 A21 1.97275 0.00000 0.00008 -0.00001 0.00006 1.97281 A22 1.90070 0.00000 -0.00000 0.00003 0.00003 1.90073 A23 1.96291 -0.00001 -0.00004 -0.00005 -0.00009 1.96282 A24 1.87235 0.00000 -0.00000 -0.00000 -0.00001 1.87235 A25 1.77965 -0.00000 0.00008 -0.00006 0.00002 1.77967 A26 1.99163 0.00000 -0.00002 0.00005 0.00003 1.99166 A27 1.89714 -0.00000 -0.00003 -0.00004 -0.00008 1.89706 A28 1.99163 0.00000 -0.00002 0.00005 0.00003 1.99166 A29 1.89714 -0.00000 -0.00003 -0.00004 -0.00008 1.89706 A30 1.90117 0.00000 0.00003 0.00002 0.00005 1.90122 A31 2.19470 0.00002 0.00000 0.00008 0.00008 2.19478 A32 2.01398 -0.00001 -0.00001 -0.00005 -0.00006 2.01392 A33 2.07450 -0.00000 0.00001 -0.00002 -0.00002 2.07449 A34 2.12273 0.00000 -0.00000 0.00001 0.00001 2.12275 A35 2.12054 -0.00000 0.00000 -0.00001 -0.00001 2.12052 A36 2.03992 -0.00000 -0.00000 -0.00000 -0.00000 2.03992 D1 0.42706 -0.00000 -0.00005 -0.00001 -0.00006 0.42700 D2 2.56057 -0.00000 -0.00005 0.00001 -0.00004 2.56053 D3 -1.65417 0.00000 -0.00003 0.00007 0.00004 -1.65413 D4 2.57037 -0.00000 -0.00008 -0.00003 -0.00011 2.57026 D5 -1.57930 -0.00000 -0.00007 -0.00002 -0.00009 -1.57939 D6 0.48914 0.00000 -0.00006 0.00005 -0.00001 0.48913 D7 -1.61637 -0.00000 -0.00003 -0.00006 -0.00010 -1.61647 D8 0.51714 -0.00000 -0.00003 -0.00005 -0.00008 0.51706 D9 2.58558 0.00000 -0.00001 0.00002 0.00000 2.58558 D10 -0.68538 0.00000 0.00006 0.00004 0.00010 -0.68528 D11 -2.84137 0.00000 0.00004 -0.00002 0.00002 -2.84135 D12 1.31632 -0.00000 0.00005 -0.00005 -0.00001 1.31631 D13 -2.83504 -0.00000 0.00001 0.00004 0.00005 -2.83499 D14 1.29215 -0.00000 -0.00001 -0.00002 -0.00002 1.29212 D15 -0.83334 -0.00000 -0.00000 -0.00005 -0.00005 -0.83340 D16 1.37519 0.00000 0.00004 0.00005 0.00009 1.37528 D17 -0.78081 -0.00000 0.00002 -0.00000 0.00002 -0.78079 D18 -2.90630 -0.00000 0.00003 -0.00004 -0.00001 -2.90631 D19 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D20 2.12659 0.00001 0.00005 0.00008 0.00013 2.12672 D21 -2.08164 0.00001 0.00003 0.00007 0.00010 -2.08154 D22 -2.12659 -0.00001 -0.00005 -0.00008 -0.00013 -2.12672 D23 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D24 2.07496 -0.00000 -0.00002 -0.00001 -0.00003 2.07493 D25 2.08164 -0.00001 -0.00003 -0.00007 -0.00010 2.08154 D26 -2.07496 0.00000 0.00002 0.00001 0.00003 -2.07493 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.42706 0.00000 0.00005 0.00001 0.00006 -0.42700 D29 1.61637 0.00000 0.00003 0.00006 0.00010 1.61647 D30 -2.57037 0.00000 0.00008 0.00003 0.00011 -2.57026 D31 -2.56057 0.00000 0.00005 -0.00001 0.00004 -2.56053 D32 -0.51714 0.00000 0.00003 0.00005 0.00008 -0.51706 D33 1.57930 0.00000 0.00007 0.00002 0.00009 1.57939 D34 1.65417 -0.00000 0.00003 -0.00007 -0.00004 1.65413 D35 -2.58558 -0.00000 0.00001 -0.00002 -0.00000 -2.58558 D36 -0.48914 -0.00000 0.00006 -0.00005 0.00001 -0.48913 D37 0.68538 -0.00000 -0.00006 -0.00004 -0.00010 0.68528 D38 2.84137 -0.00000 -0.00004 0.00002 -0.00002 2.84135 D39 -1.31632 0.00000 -0.00005 0.00005 0.00001 -1.31631 D40 -1.37519 -0.00000 -0.00004 -0.00005 -0.00009 -1.37528 D41 0.78081 0.00000 -0.00002 0.00000 -0.00002 0.78079 D42 2.90630 0.00000 -0.00003 0.00004 0.00001 2.90631 D43 2.83504 0.00000 -0.00001 -0.00004 -0.00005 2.83499 D44 -1.29215 0.00000 0.00001 0.00002 0.00002 -1.29212 D45 0.83334 0.00000 0.00000 0.00005 0.00005 0.83340 D46 -2.12327 0.00000 0.00004 0.00000 0.00004 -2.12323 D47 1.01832 0.00000 0.00004 0.00000 0.00004 1.01836 D48 2.12327 -0.00000 -0.00004 -0.00000 -0.00004 2.12323 D49 -1.01832 -0.00000 -0.00004 -0.00000 -0.00004 -1.01836 D50 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D51 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D54 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.091937D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5435 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5564 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0923 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5431 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0915 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0923 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5435 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0952 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0919 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4964 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(6,7) 1.3303 -DE/DX = 0.0 ! ! R17 R(6,10) 1.09 -DE/DX = 0.0 ! ! R18 R(7,8) 1.084 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.7943 -DE/DX = 0.0 ! ! A2 A(2,1,18) 113.0301 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.3395 -DE/DX = 0.0 ! ! A4 A(5,1,18) 112.4665 -DE/DX = 0.0 ! ! A5 A(5,1,19) 108.9019 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.278 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.8328 -DE/DX = 0.0 ! ! A8 A(1,2,16) 111.542 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.2924 -DE/DX = 0.0 ! ! A10 A(3,2,16) 112.1614 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.2568 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.8048 -DE/DX = 0.0 ! ! A13 A(2,3,4) 105.8328 -DE/DX = 0.0 ! ! A14 A(2,3,14) 112.1614 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.2568 -DE/DX = 0.0 ! ! A16 A(4,3,14) 111.542 -DE/DX = 0.0 ! ! A17 A(4,3,15) 110.2924 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.8048 -DE/DX = 0.0 ! ! A19 A(3,4,5) 104.7943 -DE/DX = 0.0 ! ! A20 A(3,4,12) 110.3395 -DE/DX = 0.0 ! ! A21 A(3,4,13) 113.0301 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.9019 -DE/DX = 0.0 ! ! A23 A(5,4,13) 112.4665 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.278 -DE/DX = 0.0 ! ! A25 A(1,5,4) 101.9662 -DE/DX = 0.0 ! ! A26 A(1,5,6) 114.1117 -DE/DX = 0.0 ! ! A27 A(1,5,11) 108.6981 -DE/DX = 0.0 ! ! A28 A(4,5,6) 114.1117 -DE/DX = 0.0 ! ! A29 A(4,5,11) 108.6981 -DE/DX = 0.0 ! ! A30 A(6,5,11) 108.9289 -DE/DX = 0.0 ! ! A31 A(5,6,7) 125.7468 -DE/DX = 0.0 ! ! A32 A(5,6,10) 115.3928 -DE/DX = 0.0 ! ! A33 A(7,6,10) 118.8603 -DE/DX = 0.0 ! ! A34 A(6,7,8) 121.6236 -DE/DX = 0.0 ! ! A35 A(6,7,9) 121.4977 -DE/DX = 0.0 ! ! A36 A(8,7,9) 116.8787 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 24.4688 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 146.7101 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) -94.7769 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 147.2714 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -90.4874 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) 28.0256 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -92.6115 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) 29.6298 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 148.1428 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -39.2693 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -162.7988 -DE/DX = 0.0 ! ! D12 D(2,1,5,11) 75.4196 -DE/DX = 0.0 ! ! D13 D(18,1,5,4) -162.436 -DE/DX = 0.0 ! ! D14 D(18,1,5,6) 74.0345 -DE/DX = 0.0 ! ! D15 D(18,1,5,11) -47.7471 -DE/DX = 0.0 ! ! D16 D(19,1,5,4) 78.7925 -DE/DX = 0.0 ! ! D17 D(19,1,5,6) -44.737 -DE/DX = 0.0 ! ! D18 D(19,1,5,11) -166.5186 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) 121.8444 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) -119.2692 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -121.8444 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 0.0 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 118.8863 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 119.2692 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) -118.8863 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) 0.0 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -24.4688 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 92.6115 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -147.2714 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -146.7101 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) -29.6298 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) 90.4874 -DE/DX = 0.0 ! ! D34 D(15,3,4,5) 94.7769 -DE/DX = 0.0 ! ! D35 D(15,3,4,12) -148.1428 -DE/DX = 0.0 ! ! D36 D(15,3,4,13) -28.0256 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) 39.2693 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 162.7988 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -75.4196 -DE/DX = 0.0 ! ! D40 D(12,4,5,1) -78.7925 -DE/DX = 0.0 ! ! D41 D(12,4,5,6) 44.737 -DE/DX = 0.0 ! ! D42 D(12,4,5,11) 166.5186 -DE/DX = 0.0 ! ! D43 D(13,4,5,1) 162.436 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) -74.0345 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) 47.7471 -DE/DX = 0.0 ! ! D46 D(1,5,6,7) -121.6544 -DE/DX = 0.0 ! ! D47 D(1,5,6,10) 58.3456 -DE/DX = 0.0 ! ! D48 D(4,5,6,7) 121.6544 -DE/DX = 0.0 ! ! D49 D(4,5,6,10) -58.3456 -DE/DX = 0.0 ! ! D50 D(11,5,6,7) 0.0 -DE/DX = 0.0 ! ! D51 D(11,5,6,10) 180.0 -DE/DX = 0.0 ! ! D52 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D53 D(5,6,7,9) 0.0 -DE/DX = 0.0 ! ! D54 D(10,6,7,8) 0.0 -DE/DX = 0.0 ! ! D55 D(10,6,7,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003397 0.008346 -0.000715 2 6 0 -0.002560 -0.024174 1.542031 3 6 0 1.493121 -0.024174 1.972539 4 6 0 2.308237 0.008346 0.662696 5 6 0 1.366895 -0.593187 -0.402343 6 6 0 1.772778 -0.300150 -1.812472 7 6 0 2.042058 -1.206695 -2.748011 8 1 0 2.331104 -0.918533 -3.752219 9 1 0 1.982378 -2.270799 -2.540669 10 1 0 1.846223 0.756987 -2.067635 11 1 0 1.326597 -1.679942 -0.262338 12 1 0 2.542831 1.041688 0.385879 13 1 0 3.254945 -0.530877 0.735202 14 1 0 1.736089 0.822629 2.616902 15 1 0 1.723411 -0.928818 2.539656 16 1 0 -0.550908 0.822629 1.958626 17 1 0 -0.499105 -0.928818 1.899940 18 1 0 -0.836992 -0.530877 -0.442597 19 1 0 -0.048137 1.041688 -0.359890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543100 0.000000 3 C 2.472664 1.556406 0.000000 4 C 2.398417 2.472664 1.543100 0.000000 5 C 1.543462 2.445357 2.445357 1.543462 0.000000 6 C 2.551146 3.805349 3.805349 2.551146 1.496354 7 C 3.630440 4.897272 4.897272 3.630440 2.516823 8 H 4.511220 5.854481 5.854481 4.511220 3.501031 9 H 3.944900 5.065149 5.065149 3.944900 2.786690 10 H 2.868559 4.130121 4.130121 2.868559 2.196799 11 H 2.160930 2.786390 2.786390 2.160930 1.096477 12 H 2.768750 2.991950 2.180698 1.095198 2.162622 13 H 3.377114 3.393974 2.211735 1.091913 2.205135 14 H 3.243024 2.212539 1.091473 2.193018 3.355097 15 H 3.207836 2.189204 1.092261 2.177906 2.982467 16 H 2.193018 1.091473 2.212539 3.243024 3.355097 17 H 2.177906 1.092261 2.189204 3.207836 2.982467 18 H 1.091913 2.211735 3.393974 3.377114 2.205135 19 H 1.095198 2.180698 2.991950 2.768750 2.162622 6 7 8 9 10 6 C 0.000000 7 C 1.330251 0.000000 8 H 2.111100 1.083983 0.000000 9 H 2.111317 1.085757 1.848806 0.000000 10 H 1.089973 2.087417 2.424933 3.067537 0.000000 11 H 2.122692 2.629528 3.710532 2.443349 3.076968 12 H 2.688170 3.889378 4.583792 4.455486 2.566330 13 H 2.956466 3.749745 4.597902 3.921490 3.391015 14 H 4.569610 5.744046 6.629584 6.019177 4.686291 15 H 4.397577 5.304543 6.321162 5.260958 4.907561 16 H 4.569610 5.744046 6.629584 6.019177 4.686291 17 H 4.397577 5.304543 6.321162 5.260958 4.907561 18 H 2.956466 3.749745 4.597902 3.921490 3.391015 19 H 2.688170 3.889378 4.583792 4.455486 2.566330 11 12 13 14 15 11 H 0.000000 12 H 3.050685 0.000000 13 H 2.456412 1.761276 0.000000 14 H 3.836739 2.382495 2.771226 0.000000 15 H 2.927938 3.032012 2.400002 1.753195 0.000000 16 H 3.836739 3.477462 4.220576 2.379850 2.928770 17 H 2.927938 3.927932 3.950678 2.928770 2.312750 18 H 2.456412 3.818709 4.258070 4.220576 3.950678 19 H 3.050685 2.696162 3.818709 3.477462 3.927932 16 17 18 19 16 H 0.000000 17 H 1.753195 0.000000 18 H 2.771226 2.400002 0.000000 19 H 2.382495 3.032012 1.761276 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H4),X(C4H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315530 -0.414829 1.199208 2 6 0 0.315530 -1.899387 0.778203 3 6 0 0.315530 -1.899387 -0.778203 4 6 0 0.315530 -0.414829 -1.199208 5 6 0 -0.302574 0.334918 -0.000000 6 6 0 -0.041752 1.808366 -0.000000 7 6 0 -0.969405 2.761795 -0.000000 8 1 0 -0.704203 3.812836 -0.000000 9 1 0 -2.028527 2.522777 -0.000000 10 1 0 1.009315 2.096982 -0.000000 11 1 0 -1.385877 0.165458 -0.000000 12 1 0 1.341376 -0.061365 -1.348081 13 1 0 -0.227773 -0.234500 -2.129035 14 1 0 1.174223 -2.432721 -1.189925 15 1 0 -0.578353 -2.400380 -1.156375 16 1 0 1.174223 -2.432721 1.189925 17 1 0 -0.578353 -2.400380 1.156375 18 1 0 -0.227773 -0.234500 2.129035 19 1 0 1.341376 -0.061365 1.348081 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9549747 1.6626566 1.4280779 ********************************************************************** 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 -- -10.17371 -10.17212 -10.16188 -10.16187 -10.16174 Alpha occ. eigenvalues -- -10.16027 -10.16007 -0.84203 -0.77498 -0.70816 Alpha occ. eigenvalues -- -0.69864 -0.58842 -0.56408 -0.55560 -0.48527 Alpha occ. eigenvalues -- -0.47435 -0.44388 -0.41912 -0.41585 -0.37405 Alpha occ. eigenvalues -- -0.35402 -0.33937 -0.33692 -0.33235 -0.32454 Alpha occ. eigenvalues -- -0.31655 -0.26115 Alpha virt. eigenvalues -- -0.00160 0.00700 0.02042 0.02079 0.03093 Alpha virt. eigenvalues -- 0.04134 0.04849 0.05119 0.05714 0.06859 Alpha virt. eigenvalues -- 0.07361 0.08233 0.08961 0.09036 0.10614 Alpha virt. eigenvalues -- 0.10678 0.11255 0.12334 0.12519 0.12973 Alpha virt. eigenvalues -- 0.13323 0.15168 0.16270 0.16824 0.17538 Alpha virt. eigenvalues -- 0.18386 0.18605 0.19430 0.20199 0.21257 Alpha virt. eigenvalues -- 0.21291 0.21651 0.21840 0.22276 0.22715 Alpha virt. eigenvalues -- 0.24351 0.24899 0.26115 0.26888 0.28381 Alpha virt. eigenvalues -- 0.28834 0.29101 0.30728 0.31709 0.32887 Alpha virt. eigenvalues -- 0.33200 0.34519 0.37283 0.40131 0.42069 Alpha virt. eigenvalues -- 0.42804 0.45697 0.47531 0.47842 0.48413 Alpha virt. eigenvalues -- 0.49638 0.50535 0.51806 0.53526 0.54180 Alpha virt. eigenvalues -- 0.56089 0.56164 0.57076 0.59182 0.59225 Alpha virt. eigenvalues -- 0.60900 0.62680 0.65280 0.65433 0.65680 Alpha virt. eigenvalues -- 0.66124 0.68105 0.68371 0.68928 0.69120 Alpha virt. eigenvalues -- 0.70284 0.71419 0.72475 0.74065 0.75085 Alpha virt. eigenvalues -- 0.75843 0.76566 0.79269 0.80730 0.81629 Alpha virt. eigenvalues -- 0.83906 0.86329 0.86959 0.90176 0.93203 Alpha virt. eigenvalues -- 0.98282 0.98744 0.99662 1.01875 1.03239 Alpha virt. eigenvalues -- 1.06214 1.08579 1.09696 1.10894 1.13478 Alpha virt. eigenvalues -- 1.14367 1.16647 1.19542 1.20455 1.24037 Alpha virt. eigenvalues -- 1.26002 1.26570 1.29945 1.30042 1.31982 Alpha virt. eigenvalues -- 1.34144 1.36051 1.38011 1.38869 1.41190 Alpha virt. eigenvalues -- 1.45791 1.46575 1.47533 1.48149 1.52085 Alpha virt. eigenvalues -- 1.58686 1.59003 1.65616 1.72021 1.73234 Alpha virt. eigenvalues -- 1.74046 1.77464 1.77505 1.84649 1.87709 Alpha virt. eigenvalues -- 1.89171 1.91488 1.93322 1.94352 1.99575 Alpha virt. eigenvalues -- 2.00135 2.02786 2.11166 2.13228 2.15225 Alpha virt. eigenvalues -- 2.16860 2.20466 2.25024 2.26914 2.28838 Alpha virt. eigenvalues -- 2.30931 2.33115 2.34230 2.34708 2.36337 Alpha virt. eigenvalues -- 2.39274 2.39544 2.41179 2.44223 2.49234 Alpha virt. eigenvalues -- 2.50469 2.57956 2.60466 2.64167 2.70230 Alpha virt. eigenvalues -- 2.71686 2.73253 2.74828 2.76570 2.78622 Alpha virt. eigenvalues -- 2.80817 2.82830 2.84104 2.85115 2.89030 Alpha virt. eigenvalues -- 2.91410 2.95486 2.96013 3.02856 3.04925 Alpha virt. eigenvalues -- 3.09720 3.14625 3.18834 3.19176 3.24683 Alpha virt. eigenvalues -- 3.24895 3.28500 3.30034 3.33845 3.35922 Alpha virt. eigenvalues -- 3.38221 3.41280 3.42631 3.46527 3.47790 Alpha virt. eigenvalues -- 3.48900 3.51051 3.55669 3.56140 3.57634 Alpha virt. eigenvalues -- 3.60724 3.60963 3.62236 3.63539 3.65905 Alpha virt. eigenvalues -- 3.66337 3.67727 3.70753 3.72167 3.74915 Alpha virt. eigenvalues -- 3.76310 3.77800 3.79963 3.81410 3.83895 Alpha virt. eigenvalues -- 3.90546 3.93432 3.93655 3.94376 4.12052 Alpha virt. eigenvalues -- 4.18221 4.21885 4.28408 4.31329 4.34655 Alpha virt. eigenvalues -- 4.42043 4.42231 4.45498 4.54390 4.55938 Alpha virt. eigenvalues -- 4.60809 4.92670 23.79259 23.88457 23.88883 Alpha virt. eigenvalues -- 24.01691 24.08324 24.08960 24.17095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.413073 0.066724 0.069093 -0.240651 0.205626 0.049179 2 C 0.066724 5.269680 0.142769 0.069093 -0.020364 -0.025657 3 C 0.069093 0.142769 5.269680 0.066724 -0.020364 -0.025657 4 C -0.240651 0.069093 0.066724 5.413073 0.205626 0.049179 5 C 0.205626 -0.020364 -0.020364 0.205626 4.824710 0.209077 6 C 0.049179 -0.025657 -0.025657 0.049179 0.209077 5.110725 7 C 0.002219 -0.001068 -0.001068 0.002219 0.020538 0.523375 8 H -0.000229 -0.000047 -0.000047 -0.000229 0.010922 -0.030186 9 H -0.001753 0.000522 0.000522 -0.001753 0.010969 -0.078532 10 H -0.011749 0.001005 0.001005 -0.011749 -0.021186 0.367350 11 H -0.033379 0.011207 0.011207 -0.033379 0.415614 -0.089544 12 H -0.029812 0.037698 -0.079105 0.495768 -0.062465 -0.030027 13 H 0.021254 -0.001780 -0.019912 0.387367 -0.031259 0.009997 14 H 0.030548 -0.077277 0.454951 -0.063156 0.007540 0.002868 15 H 0.007852 -0.040560 0.430860 -0.045443 -0.003630 -0.002949 16 H -0.063156 0.454951 -0.077277 0.030548 0.007540 0.002868 17 H -0.045443 0.430860 -0.040560 0.007852 -0.003630 -0.002949 18 H 0.387367 -0.019912 -0.001780 0.021254 -0.031259 0.009997 19 H 0.495768 -0.079105 0.037698 -0.029812 -0.062465 -0.030027 7 8 9 10 11 12 1 C 0.002219 -0.000229 -0.001753 -0.011749 -0.033379 -0.029812 2 C -0.001068 -0.000047 0.000522 0.001005 0.011207 0.037698 3 C -0.001068 -0.000047 0.000522 0.001005 0.011207 -0.079105 4 C 0.002219 -0.000229 -0.001753 -0.011749 -0.033379 0.495768 5 C 0.020538 0.010922 0.010969 -0.021186 0.415614 -0.062465 6 C 0.523375 -0.030186 -0.078532 0.367350 -0.089544 -0.030027 7 C 5.006032 0.398595 0.430843 -0.010095 0.011785 0.006814 8 H 0.398595 0.565717 -0.039106 -0.009983 -0.000098 -0.000025 9 H 0.430843 -0.039106 0.565064 0.007424 0.005302 0.000070 10 H -0.010095 -0.009983 0.007424 0.577576 0.007962 0.005171 11 H 0.011785 -0.000098 0.005302 0.007962 0.635604 0.007951 12 H 0.006814 -0.000025 0.000070 0.005171 0.007951 0.592816 13 H -0.001040 -0.000012 0.000033 -0.000375 -0.009019 -0.042853 14 H 0.000020 -0.000001 0.000002 0.000023 -0.000326 -0.013090 15 H 0.000892 -0.000000 -0.000000 0.000008 0.000386 0.007912 16 H 0.000020 -0.000001 0.000002 0.000023 -0.000326 0.000192 17 H 0.000892 -0.000000 -0.000000 0.000008 0.000386 -0.000779 18 H -0.001040 -0.000012 0.000033 -0.000375 -0.009019 0.000038 19 H 0.006814 -0.000025 0.000070 0.005171 0.007951 0.000039 13 14 15 16 17 18 1 C 0.021254 0.030548 0.007852 -0.063156 -0.045443 0.387367 2 C -0.001780 -0.077277 -0.040560 0.454951 0.430860 -0.019912 3 C -0.019912 0.454951 0.430860 -0.077277 -0.040560 -0.001780 4 C 0.387367 -0.063156 -0.045443 0.030548 0.007852 0.021254 5 C -0.031259 0.007540 -0.003630 0.007540 -0.003630 -0.031259 6 C 0.009997 0.002868 -0.002949 0.002868 -0.002949 0.009997 7 C -0.001040 0.000020 0.000892 0.000020 0.000892 -0.001040 8 H -0.000012 -0.000001 -0.000000 -0.000001 -0.000000 -0.000012 9 H 0.000033 0.000002 -0.000000 0.000002 -0.000000 0.000033 10 H -0.000375 0.000023 0.000008 0.000023 0.000008 -0.000375 11 H -0.009019 -0.000326 0.000386 -0.000326 0.000386 -0.009019 12 H -0.042853 -0.013090 0.007912 0.000192 -0.000779 0.000038 13 H 0.594717 0.003912 -0.012403 -0.000258 0.000020 -0.000375 14 H 0.003912 0.611030 -0.046570 -0.013265 0.006918 -0.000258 15 H -0.012403 -0.046570 0.616767 0.006918 -0.018869 0.000020 16 H -0.000258 -0.013265 0.006918 0.611030 -0.046570 0.003912 17 H 0.000020 0.006918 -0.018869 -0.046570 0.616767 -0.012403 18 H -0.000375 -0.000258 0.000020 0.003912 -0.012403 0.594717 19 H 0.000038 0.000192 -0.000779 -0.013090 0.007912 -0.042853 19 1 C 0.495768 2 C -0.079105 3 C 0.037698 4 C -0.029812 5 C -0.062465 6 C -0.030027 7 C 0.006814 8 H -0.000025 9 H 0.000070 10 H 0.005171 11 H 0.007951 12 H 0.000039 13 H 0.000038 14 H 0.000192 15 H -0.000779 16 H -0.013090 17 H 0.007912 18 H -0.042853 19 H 0.592816 Mulliken charges: 1 1 C -0.322530 2 C -0.218738 3 C -0.218738 4 C -0.322530 5 C 0.338460 6 C -0.019085 7 C -0.396747 8 H 0.104769 9 H 0.100285 10 H 0.092788 11 H 0.059732 12 H 0.103688 13 H 0.101950 14 H 0.095940 15 H 0.099588 16 H 0.095940 17 H 0.099588 18 H 0.101950 19 H 0.103688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.116891 2 C -0.023210 3 C -0.023210 4 C -0.116891 5 C 0.398192 6 C 0.073703 7 C -0.191693 Electronic spatial extent (au): = 910.5439 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1818 Y= -0.6571 Z= 0.0000 Tot= 0.6818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5526 YY= -46.6658 ZZ= -47.9223 XY= 0.5728 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4943 YY= -0.6189 ZZ= -1.8754 XY= 0.5728 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3664 YYY= 2.5313 ZZZ= 0.0000 XYY= 1.0311 XXY= -0.1475 XXZ= -0.0000 XZZ= 0.1759 YZZ= -5.5134 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.6654 YYYY= -848.0853 ZZZZ= -272.9094 XXXY= 84.5872 XXXZ= -0.0000 YYYX= 89.8949 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -163.9526 XXZZ= -72.6988 YYZZ= -206.1859 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 33.3285 N-N= 3.014133818187D+02 E-N=-1.237256979630D+03 KE= 2.726916140200D+02 Symmetry A' KE= 1.917476526129D+02 Symmetry A" KE= 8.094396140707D+01 B after Tr= -0.000175 0.005378 0.000608 Rot= 0.999998 0.001716 -0.000000 0.000494 Ang= 0.20 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,7,B8,6,A7,5,D6,0 H,6,B9,5,A8,4,D7,0 H,5,B10,4,A9,3,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,5,D13,0 H,2,B16,1,A15,5,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.54310022 B2=1.55640624 B3=1.54310022 B4=1.54346162 B5=1.49635443 B6=1.33025092 B7=1.08398282 B8=1.08575734 B9=1.08997315 B10=1.09647716 B11=1.09519808 B12=1.0919128 B13=1.09147298 B14=1.09226138 B15=1.09147298 B16=1.09226138 B17=1.0919128 B18=1.09519808 A1=105.83278625 A2=105.83278625 A3=104.79427987 A4=114.11171466 A5=125.74684598 A6=121.62362579 A7=121.49771723 A8=115.39283052 A9=108.69807297 A10=110.33947996 A11=113.03011953 A12=112.16138766 A13=110.25679879 A14=111.54199297 A15=110.2924386 A16=113.03011953 A17=110.33947996 D1=0. D2=-24.46878327 D3=162.79878486 D4=121.65435018 D5=180. D6=0. D7=-58.34564982 D8=-75.41961748 D9=92.61145645 D10=-147.27135831 D11=121.84444087 D12=-119.26922977 D13=146.71007038 D14=-94.77694479 D15=147.27135831 D16=-92.61145645 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\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 vinylcyclopentane Cs\\0,1\C,0.0033966038,0.0083456 937,-0.0007153047\C,-0.0025602945,-0.0241744662,1.5420307053\C,1.49312 11675,-0.0241744657,1.9725389484\C,2.3082367333,0.0083456945,0.6626964 577\C,1.3668950479,-0.5931866867,-0.4023426961\C,1.772778473,-0.300150 1514,-1.8124720595\C,2.042058412,-1.206695043,-2.7480105049\H,2.331103 8652,-0.9185331529,-3.7522187475\H,1.9823784108,-2.2707987764,-2.54066 88955\H,1.8462231565,0.7569870677,-2.0676352391\H,1.3265968254,-1.6799 418687,-0.2623376999\H,2.542831139,1.0416880033,0.3858788874\H,3.25494 46112,-0.5308766418,0.7352017763\H,1.7360892774,0.8226289333,2.6169020 12\H,1.7234111164,-0.9288177121,2.5396562689\H,-0.5509084529,0.8226289 326,1.9586259019\H,-0.4991045999,-0.9288177129,1.8999402863\H,-0.83699 20037,-0.5308766431,-0.4425974326\H,-0.048137376,1.0416880025,-0.35989 04034\\Version=ES64L-G16RevC.01\State=1-A'\HF=-274.0349412\RMSD=2.091e -09\RMSF=1.070e-05\Dipole=-0.0719205,0.0658516,0.249868\Quadrupole=-1. 3241988,1.87201,-0.5478112,0.1036602,-0.2436576,-0.3601386\PG=CS [SG(C 3H4),X(C4H8)]\\@ The archive entry for this job was punched. You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 31 minutes 51.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 42.0 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 17:09:38 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-13362/557342/Gau-20254.chk" -------------------------- C7H12 vinylcyclopentane Cs -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0033966038,0.0083456937,-0.0007153047 C,0,-0.0025602945,-0.0241744662,1.5420307053 C,0,1.4931211675,-0.0241744657,1.9725389484 C,0,2.3082367333,0.0083456945,0.6626964577 C,0,1.3668950479,-0.5931866867,-0.4023426961 C,0,1.772778473,-0.3001501514,-1.8124720595 C,0,2.042058412,-1.206695043,-2.7480105049 H,0,2.3311038652,-0.9185331529,-3.7522187475 H,0,1.9823784108,-2.2707987764,-2.5406688955 H,0,1.8462231565,0.7569870677,-2.0676352391 H,0,1.3265968254,-1.6799418687,-0.2623376999 H,0,2.542831139,1.0416880033,0.3858788874 H,0,3.2549446112,-0.5308766418,0.7352017763 H,0,1.7360892774,0.8226289333,2.616902012 H,0,1.7234111164,-0.9288177121,2.5396562689 H,0,-0.5509084529,0.8226289326,1.9586259019 H,0,-0.4991045999,-0.9288177129,1.8999402863 H,0,-0.8369920037,-0.5308766431,-0.4425974326 H,0,-0.048137376,1.0416880025,-0.3598904034 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5435 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0952 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5564 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0915 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0923 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5431 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0923 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5435 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0952 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4964 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0965 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.3303 calculate D2E/DX2 analytically ! ! R17 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.084 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.0858 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 104.7943 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 113.0301 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.3395 calculate D2E/DX2 analytically ! ! A4 A(5,1,18) 112.4665 calculate D2E/DX2 analytically ! ! A5 A(5,1,19) 108.9019 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.278 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.8328 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 111.542 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.2924 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 112.1614 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 110.2568 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.8048 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 105.8328 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 112.1614 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 110.2568 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 111.542 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 110.2924 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.8048 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 104.7943 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 110.3395 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 113.0301 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.9019 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 112.4665 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 107.278 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 101.9662 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 114.1117 calculate D2E/DX2 analytically ! ! A27 A(1,5,11) 108.6981 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 114.1117 calculate D2E/DX2 analytically ! ! A29 A(4,5,11) 108.6981 calculate D2E/DX2 analytically ! ! A30 A(6,5,11) 108.9289 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 125.7468 calculate D2E/DX2 analytically ! ! A32 A(5,6,10) 115.3928 calculate D2E/DX2 analytically ! ! A33 A(7,6,10) 118.8603 calculate D2E/DX2 analytically ! ! A34 A(6,7,8) 121.6236 calculate D2E/DX2 analytically ! ! A35 A(6,7,9) 121.4977 calculate D2E/DX2 analytically ! ! A36 A(8,7,9) 116.8787 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 24.4688 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) 146.7101 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,17) -94.7769 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) 147.2714 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,16) -90.4874 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,17) 28.0256 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -92.6115 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,16) 29.6298 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,17) 148.1428 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -39.2693 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -162.7988 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,11) 75.4196 calculate D2E/DX2 analytically ! ! D13 D(18,1,5,4) -162.436 calculate D2E/DX2 analytically ! ! D14 D(18,1,5,6) 74.0345 calculate D2E/DX2 analytically ! ! D15 D(18,1,5,11) -47.7471 calculate D2E/DX2 analytically ! ! D16 D(19,1,5,4) 78.7925 calculate D2E/DX2 analytically ! ! D17 D(19,1,5,6) -44.737 calculate D2E/DX2 analytically ! ! D18 D(19,1,5,11) -166.5186 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) 121.8444 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) -119.2692 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) -121.8444 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,14) 0.0 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,15) 118.8863 calculate D2E/DX2 analytically ! ! D25 D(17,2,3,4) 119.2692 calculate D2E/DX2 analytically ! ! D26 D(17,2,3,14) -118.8863 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -24.4688 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 92.6115 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) -147.2714 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -146.7101 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,12) -29.6298 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) 90.4874 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,5) 94.7769 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,12) -148.1428 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,13) -28.0256 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,1) 39.2693 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 162.7988 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -75.4196 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,1) -78.7925 calculate D2E/DX2 analytically ! ! D41 D(12,4,5,6) 44.737 calculate D2E/DX2 analytically ! ! D42 D(12,4,5,11) 166.5186 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,1) 162.436 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) -74.0345 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) 47.7471 calculate D2E/DX2 analytically ! ! D46 D(1,5,6,7) -121.6544 calculate D2E/DX2 analytically ! ! D47 D(1,5,6,10) 58.3456 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,7) 121.6544 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,10) -58.3456 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,10) 180.0 calculate D2E/DX2 analytically ! ! D52 D(5,6,7,8) -180.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D54 D(10,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D55 D(10,6,7,9) 180.0 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 0.003397 0.008346 -0.000715 2 6 0 -0.002560 -0.024174 1.542031 3 6 0 1.493121 -0.024174 1.972539 4 6 0 2.308237 0.008346 0.662696 5 6 0 1.366895 -0.593187 -0.402343 6 6 0 1.772778 -0.300150 -1.812472 7 6 0 2.042058 -1.206695 -2.748011 8 1 0 2.331104 -0.918533 -3.752219 9 1 0 1.982378 -2.270799 -2.540669 10 1 0 1.846223 0.756987 -2.067635 11 1 0 1.326597 -1.679942 -0.262338 12 1 0 2.542831 1.041688 0.385879 13 1 0 3.254945 -0.530877 0.735202 14 1 0 1.736089 0.822629 2.616902 15 1 0 1.723411 -0.928818 2.539656 16 1 0 -0.550908 0.822629 1.958626 17 1 0 -0.499105 -0.928818 1.899940 18 1 0 -0.836992 -0.530877 -0.442597 19 1 0 -0.048137 1.041688 -0.359890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543100 0.000000 3 C 2.472664 1.556406 0.000000 4 C 2.398417 2.472664 1.543100 0.000000 5 C 1.543462 2.445357 2.445357 1.543462 0.000000 6 C 2.551146 3.805349 3.805349 2.551146 1.496354 7 C 3.630440 4.897272 4.897272 3.630440 2.516823 8 H 4.511220 5.854481 5.854481 4.511220 3.501031 9 H 3.944900 5.065149 5.065149 3.944900 2.786690 10 H 2.868559 4.130121 4.130121 2.868559 2.196799 11 H 2.160930 2.786390 2.786390 2.160930 1.096477 12 H 2.768750 2.991950 2.180698 1.095198 2.162622 13 H 3.377114 3.393974 2.211735 1.091913 2.205135 14 H 3.243024 2.212539 1.091473 2.193018 3.355097 15 H 3.207836 2.189204 1.092261 2.177906 2.982467 16 H 2.193018 1.091473 2.212539 3.243024 3.355097 17 H 2.177906 1.092261 2.189204 3.207836 2.982467 18 H 1.091913 2.211735 3.393974 3.377114 2.205135 19 H 1.095198 2.180698 2.991950 2.768750 2.162622 6 7 8 9 10 6 C 0.000000 7 C 1.330251 0.000000 8 H 2.111100 1.083983 0.000000 9 H 2.111317 1.085757 1.848806 0.000000 10 H 1.089973 2.087417 2.424933 3.067537 0.000000 11 H 2.122692 2.629528 3.710532 2.443349 3.076968 12 H 2.688170 3.889378 4.583792 4.455486 2.566330 13 H 2.956466 3.749745 4.597902 3.921490 3.391015 14 H 4.569610 5.744046 6.629584 6.019177 4.686291 15 H 4.397577 5.304543 6.321162 5.260958 4.907561 16 H 4.569610 5.744046 6.629584 6.019177 4.686291 17 H 4.397577 5.304543 6.321162 5.260958 4.907561 18 H 2.956466 3.749745 4.597902 3.921490 3.391015 19 H 2.688170 3.889378 4.583792 4.455486 2.566330 11 12 13 14 15 11 H 0.000000 12 H 3.050685 0.000000 13 H 2.456412 1.761276 0.000000 14 H 3.836739 2.382495 2.771226 0.000000 15 H 2.927938 3.032012 2.400002 1.753195 0.000000 16 H 3.836739 3.477462 4.220576 2.379850 2.928770 17 H 2.927938 3.927932 3.950678 2.928770 2.312750 18 H 2.456412 3.818709 4.258070 4.220576 3.950678 19 H 3.050685 2.696162 3.818709 3.477462 3.927932 16 17 18 19 16 H 0.000000 17 H 1.753195 0.000000 18 H 2.771226 2.400002 0.000000 19 H 2.382495 3.032012 1.761276 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H4),X(C4H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315530 -0.414829 1.199208 2 6 0 0.315530 -1.899387 0.778203 3 6 0 0.315530 -1.899387 -0.778203 4 6 0 0.315530 -0.414829 -1.199208 5 6 0 -0.302574 0.334918 0.000000 6 6 0 -0.041752 1.808366 0.000000 7 6 0 -0.969405 2.761795 0.000000 8 1 0 -0.704203 3.812836 0.000000 9 1 0 -2.028527 2.522777 0.000000 10 1 0 1.009315 2.096982 0.000000 11 1 0 -1.385877 0.165458 0.000000 12 1 0 1.341376 -0.061365 -1.348081 13 1 0 -0.227773 -0.234500 -2.129035 14 1 0 1.174223 -2.432721 -1.189925 15 1 0 -0.578353 -2.400380 -1.156375 16 1 0 1.174223 -2.432721 1.189925 17 1 0 -0.578353 -2.400380 1.156375 18 1 0 -0.227773 -0.234500 2.129035 19 1 0 1.341376 -0.061365 1.348081 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9549747 1.6626566 1.4280779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 110 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 106 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 301.4133818187 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.14D+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 0.315530 -0.414829 1.199208 2 C 2 1.9255 1.100 0.315530 -1.899387 0.778203 3 C 3 1.9255 1.100 0.315530 -1.899387 -0.778203 4 C 4 1.9255 1.100 0.315530 -0.414829 -1.199208 5 C 5 1.9255 1.100 -0.302574 0.334918 0.000000 6 C 6 1.9255 1.100 -0.041752 1.808366 0.000000 7 C 7 1.9255 1.100 -0.969405 2.761795 0.000000 8 H 8 1.4430 1.100 -0.704203 3.812836 0.000000 9 H 9 1.4430 1.100 -2.028527 2.522777 0.000000 10 H 10 1.4430 1.100 1.009315 2.096982 0.000000 11 H 11 1.4430 1.100 -1.385877 0.165458 0.000000 12 H 12 1.4430 1.100 1.341376 -0.061365 -1.348081 13 H 13 1.4430 1.100 -0.227773 -0.234500 -2.129035 14 H 14 1.4430 1.100 1.174223 -2.432721 -1.189925 15 H 15 1.4430 1.100 -0.578353 -2.400380 -1.156375 16 H 16 1.4430 1.100 1.174223 -2.432721 1.189925 17 H 17 1.4430 1.100 -0.578353 -2.400380 1.156375 18 H 18 1.4430 1.100 -0.227773 -0.234500 2.129035 19 H 19 1.4430 1.100 1.341376 -0.061365 1.348081 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 8.54D-06 NBF= 155 106 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 155 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/557342/Gau-20254.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') 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= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1382. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1379 265. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1411 1379. Error on total polarization charges = 0.01563 SCF Done: E(RB3LYP) = -274.034941176 A.U. after 1 cycles NFock= 1 Conv=0.12D-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 0.95194162D+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. CalDSu exits because no D1Ps are significant. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.50D-14 2.38D-09 XBig12= 6.74D+01 3.95D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.50D-14 2.38D-09 XBig12= 5.63D+00 5.27D-01. 42 vectors produced by pass 2 Test12= 1.50D-14 2.38D-09 XBig12= 1.27D-01 4.53D-02. 42 vectors produced by pass 3 Test12= 1.50D-14 2.38D-09 XBig12= 3.70D-04 4.64D-03. 42 vectors produced by pass 4 Test12= 1.50D-14 2.38D-09 XBig12= 1.05D-06 2.24D-04. 36 vectors produced by pass 5 Test12= 1.50D-14 2.38D-09 XBig12= 1.81D-09 8.59D-06. 12 vectors produced by pass 6 Test12= 1.50D-14 2.38D-09 XBig12= 3.46D-12 3.18D-07. 3 vectors produced by pass 7 Test12= 1.50D-14 2.38D-09 XBig12= 5.74D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 261 with 42 vectors. Isotropic polarizability for W= 0.000000 110.62 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 -- -10.17371 -10.17212 -10.16188 -10.16187 -10.16174 Alpha occ. eigenvalues -- -10.16027 -10.16007 -0.84203 -0.77498 -0.70816 Alpha occ. eigenvalues -- -0.69864 -0.58842 -0.56408 -0.55560 -0.48527 Alpha occ. eigenvalues -- -0.47435 -0.44388 -0.41912 -0.41585 -0.37405 Alpha occ. eigenvalues -- -0.35402 -0.33937 -0.33692 -0.33235 -0.32454 Alpha occ. eigenvalues -- -0.31655 -0.26115 Alpha virt. eigenvalues -- -0.00160 0.00700 0.02042 0.02079 0.03093 Alpha virt. eigenvalues -- 0.04134 0.04849 0.05119 0.05714 0.06859 Alpha virt. eigenvalues -- 0.07361 0.08233 0.08961 0.09036 0.10614 Alpha virt. eigenvalues -- 0.10678 0.11255 0.12334 0.12519 0.12973 Alpha virt. eigenvalues -- 0.13323 0.15168 0.16270 0.16824 0.17538 Alpha virt. eigenvalues -- 0.18386 0.18605 0.19430 0.20199 0.21257 Alpha virt. eigenvalues -- 0.21291 0.21651 0.21840 0.22276 0.22715 Alpha virt. eigenvalues -- 0.24351 0.24899 0.26115 0.26888 0.28381 Alpha virt. eigenvalues -- 0.28834 0.29101 0.30728 0.31709 0.32887 Alpha virt. eigenvalues -- 0.33200 0.34519 0.37283 0.40131 0.42069 Alpha virt. eigenvalues -- 0.42804 0.45697 0.47531 0.47842 0.48413 Alpha virt. eigenvalues -- 0.49638 0.50535 0.51806 0.53526 0.54180 Alpha virt. eigenvalues -- 0.56089 0.56164 0.57076 0.59182 0.59225 Alpha virt. eigenvalues -- 0.60900 0.62680 0.65280 0.65433 0.65680 Alpha virt. eigenvalues -- 0.66124 0.68105 0.68371 0.68928 0.69120 Alpha virt. eigenvalues -- 0.70284 0.71419 0.72475 0.74065 0.75085 Alpha virt. eigenvalues -- 0.75843 0.76566 0.79269 0.80730 0.81629 Alpha virt. eigenvalues -- 0.83906 0.86329 0.86959 0.90176 0.93203 Alpha virt. eigenvalues -- 0.98282 0.98744 0.99662 1.01875 1.03239 Alpha virt. eigenvalues -- 1.06214 1.08579 1.09696 1.10894 1.13478 Alpha virt. eigenvalues -- 1.14367 1.16647 1.19542 1.20455 1.24037 Alpha virt. eigenvalues -- 1.26002 1.26570 1.29945 1.30042 1.31982 Alpha virt. eigenvalues -- 1.34144 1.36051 1.38011 1.38869 1.41190 Alpha virt. eigenvalues -- 1.45791 1.46575 1.47533 1.48149 1.52085 Alpha virt. eigenvalues -- 1.58686 1.59003 1.65616 1.72021 1.73234 Alpha virt. eigenvalues -- 1.74046 1.77464 1.77505 1.84649 1.87709 Alpha virt. eigenvalues -- 1.89171 1.91488 1.93322 1.94352 1.99575 Alpha virt. eigenvalues -- 2.00135 2.02786 2.11166 2.13228 2.15225 Alpha virt. eigenvalues -- 2.16860 2.20466 2.25024 2.26914 2.28838 Alpha virt. eigenvalues -- 2.30931 2.33115 2.34230 2.34708 2.36337 Alpha virt. eigenvalues -- 2.39274 2.39544 2.41179 2.44223 2.49234 Alpha virt. eigenvalues -- 2.50469 2.57956 2.60466 2.64167 2.70230 Alpha virt. eigenvalues -- 2.71686 2.73253 2.74828 2.76570 2.78622 Alpha virt. eigenvalues -- 2.80817 2.82830 2.84104 2.85115 2.89030 Alpha virt. eigenvalues -- 2.91410 2.95486 2.96013 3.02856 3.04925 Alpha virt. eigenvalues -- 3.09720 3.14625 3.18834 3.19176 3.24683 Alpha virt. eigenvalues -- 3.24895 3.28500 3.30034 3.33845 3.35922 Alpha virt. eigenvalues -- 3.38221 3.41280 3.42631 3.46527 3.47790 Alpha virt. eigenvalues -- 3.48900 3.51051 3.55669 3.56140 3.57634 Alpha virt. eigenvalues -- 3.60724 3.60963 3.62236 3.63539 3.65905 Alpha virt. eigenvalues -- 3.66337 3.67727 3.70753 3.72167 3.74915 Alpha virt. eigenvalues -- 3.76310 3.77800 3.79963 3.81409 3.83895 Alpha virt. eigenvalues -- 3.90546 3.93432 3.93655 3.94376 4.12052 Alpha virt. eigenvalues -- 4.18221 4.21885 4.28408 4.31329 4.34655 Alpha virt. eigenvalues -- 4.42043 4.42231 4.45498 4.54390 4.55938 Alpha virt. eigenvalues -- 4.60809 4.92670 23.79259 23.88457 23.88883 Alpha virt. eigenvalues -- 24.01691 24.08324 24.08960 24.17094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.413073 0.066724 0.069093 -0.240651 0.205626 0.049179 2 C 0.066724 5.269680 0.142769 0.069093 -0.020364 -0.025657 3 C 0.069093 0.142769 5.269680 0.066724 -0.020364 -0.025657 4 C -0.240651 0.069093 0.066724 5.413073 0.205626 0.049179 5 C 0.205626 -0.020364 -0.020364 0.205626 4.824710 0.209077 6 C 0.049179 -0.025657 -0.025657 0.049179 0.209077 5.110725 7 C 0.002219 -0.001068 -0.001068 0.002219 0.020538 0.523375 8 H -0.000229 -0.000047 -0.000047 -0.000229 0.010922 -0.030186 9 H -0.001753 0.000522 0.000522 -0.001753 0.010969 -0.078532 10 H -0.011749 0.001005 0.001005 -0.011749 -0.021186 0.367350 11 H -0.033379 0.011207 0.011207 -0.033379 0.415614 -0.089544 12 H -0.029812 0.037698 -0.079105 0.495768 -0.062465 -0.030027 13 H 0.021254 -0.001780 -0.019912 0.387367 -0.031259 0.009997 14 H 0.030548 -0.077277 0.454951 -0.063156 0.007540 0.002868 15 H 0.007852 -0.040560 0.430860 -0.045443 -0.003630 -0.002949 16 H -0.063156 0.454951 -0.077277 0.030548 0.007540 0.002868 17 H -0.045443 0.430860 -0.040560 0.007852 -0.003630 -0.002949 18 H 0.387367 -0.019912 -0.001780 0.021254 -0.031259 0.009997 19 H 0.495768 -0.079105 0.037698 -0.029812 -0.062465 -0.030027 7 8 9 10 11 12 1 C 0.002219 -0.000229 -0.001753 -0.011749 -0.033379 -0.029812 2 C -0.001068 -0.000047 0.000522 0.001005 0.011207 0.037698 3 C -0.001068 -0.000047 0.000522 0.001005 0.011207 -0.079105 4 C 0.002219 -0.000229 -0.001753 -0.011749 -0.033379 0.495768 5 C 0.020538 0.010922 0.010969 -0.021186 0.415614 -0.062465 6 C 0.523375 -0.030186 -0.078532 0.367350 -0.089544 -0.030027 7 C 5.006033 0.398595 0.430843 -0.010095 0.011785 0.006814 8 H 0.398595 0.565717 -0.039106 -0.009983 -0.000098 -0.000025 9 H 0.430843 -0.039106 0.565064 0.007424 0.005302 0.000070 10 H -0.010095 -0.009983 0.007424 0.577576 0.007962 0.005171 11 H 0.011785 -0.000098 0.005302 0.007962 0.635604 0.007951 12 H 0.006814 -0.000025 0.000070 0.005171 0.007951 0.592816 13 H -0.001040 -0.000012 0.000033 -0.000375 -0.009019 -0.042853 14 H 0.000020 -0.000001 0.000002 0.000023 -0.000326 -0.013090 15 H 0.000892 -0.000000 -0.000000 0.000008 0.000386 0.007912 16 H 0.000020 -0.000001 0.000002 0.000023 -0.000326 0.000192 17 H 0.000892 -0.000000 -0.000000 0.000008 0.000386 -0.000779 18 H -0.001040 -0.000012 0.000033 -0.000375 -0.009019 0.000038 19 H 0.006814 -0.000025 0.000070 0.005171 0.007951 0.000039 13 14 15 16 17 18 1 C 0.021254 0.030548 0.007852 -0.063156 -0.045443 0.387367 2 C -0.001780 -0.077277 -0.040560 0.454951 0.430860 -0.019912 3 C -0.019912 0.454951 0.430860 -0.077277 -0.040560 -0.001780 4 C 0.387367 -0.063156 -0.045443 0.030548 0.007852 0.021254 5 C -0.031259 0.007540 -0.003630 0.007540 -0.003630 -0.031259 6 C 0.009997 0.002868 -0.002949 0.002868 -0.002949 0.009997 7 C -0.001040 0.000020 0.000892 0.000020 0.000892 -0.001040 8 H -0.000012 -0.000001 -0.000000 -0.000001 -0.000000 -0.000012 9 H 0.000033 0.000002 -0.000000 0.000002 -0.000000 0.000033 10 H -0.000375 0.000023 0.000008 0.000023 0.000008 -0.000375 11 H -0.009019 -0.000326 0.000386 -0.000326 0.000386 -0.009019 12 H -0.042853 -0.013090 0.007912 0.000192 -0.000779 0.000038 13 H 0.594717 0.003912 -0.012403 -0.000258 0.000020 -0.000375 14 H 0.003912 0.611030 -0.046570 -0.013265 0.006918 -0.000258 15 H -0.012403 -0.046570 0.616767 0.006918 -0.018869 0.000020 16 H -0.000258 -0.013265 0.006918 0.611030 -0.046570 0.003912 17 H 0.000020 0.006918 -0.018869 -0.046570 0.616767 -0.012403 18 H -0.000375 -0.000258 0.000020 0.003912 -0.012403 0.594717 19 H 0.000038 0.000192 -0.000779 -0.013090 0.007912 -0.042853 19 1 C 0.495768 2 C -0.079105 3 C 0.037698 4 C -0.029812 5 C -0.062465 6 C -0.030027 7 C 0.006814 8 H -0.000025 9 H 0.000070 10 H 0.005171 11 H 0.007951 12 H 0.000039 13 H 0.000038 14 H 0.000192 15 H -0.000779 16 H -0.013090 17 H 0.007912 18 H -0.042853 19 H 0.592816 Mulliken charges: 1 1 C -0.322530 2 C -0.218739 3 C -0.218739 4 C -0.322530 5 C 0.338460 6 C -0.019085 7 C -0.396747 8 H 0.104769 9 H 0.100285 10 H 0.092788 11 H 0.059732 12 H 0.103688 13 H 0.101950 14 H 0.095940 15 H 0.099588 16 H 0.095940 17 H 0.099588 18 H 0.101950 19 H 0.103688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.116891 2 C -0.023210 3 C -0.023210 4 C -0.116891 5 C 0.398192 6 C 0.073703 7 C -0.191693 APT charges: 1 1 C 0.118082 2 C 0.122800 3 C 0.122800 4 C 0.118082 5 C 0.065116 6 C 0.138568 7 C -0.214678 8 H 0.029933 9 H 0.034056 10 H 0.003989 11 H -0.074839 12 H -0.052477 13 H -0.053033 14 H -0.064226 15 H -0.062217 16 H -0.064226 17 H -0.062217 18 H -0.053033 19 H -0.052477 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012571 2 C -0.003643 3 C -0.003643 4 C 0.012571 5 C -0.009723 6 C 0.142557 7 C -0.150690 Electronic spatial extent (au): = 910.5439 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1818 Y= -0.6571 Z= 0.0000 Tot= 0.6818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5526 YY= -46.6658 ZZ= -47.9223 XY= 0.5728 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4943 YY= -0.6189 ZZ= -1.8754 XY= 0.5728 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3664 YYY= 2.5313 ZZZ= 0.0000 XYY= 1.0311 XXY= -0.1475 XXZ= 0.0000 XZZ= 0.1759 YZZ= -5.5134 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.6654 YYYY= -848.0853 ZZZZ= -272.9094 XXXY= 84.5872 XXXZ= 0.0000 YYYX= 89.8949 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -163.9526 XXZZ= -72.6988 YYZZ= -206.1859 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 33.3285 N-N= 3.014133818187D+02 E-N=-1.237256980690D+03 KE= 2.726916145988D+02 Symmetry A' KE= 1.917476530939D+02 Symmetry A" KE= 8.094396150497D+01 Exact polarizability: 104.320 -13.247 127.036 -0.000 0.000 100.509 Approx polarizability: 117.332 -13.064 126.246 -0.000 0.000 104.842 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -19.4867 -9.2897 -1.1139 0.0005 0.0007 0.0010 Low frequencies --- 13.1065 88.5330 137.7676 Diagonal vibrational polarizability: 1.4171447 1.6919031 11.5539706 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 -- 9.9720 88.3891 137.7675 Red. masses -- 1.5689 2.6090 2.3658 Frc consts -- 0.0001 0.0120 0.0265 IR Inten -- 0.0236 0.0277 0.1097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.00 0.02 -0.09 0.07 -0.04 0.14 0.01 -0.02 2 6 0.14 -0.01 -0.01 -0.01 0.05 0.04 -0.13 0.01 0.00 3 6 -0.14 0.01 -0.01 0.01 -0.05 0.04 -0.13 0.01 -0.00 4 6 0.07 0.00 0.02 0.09 -0.07 -0.04 0.14 0.01 0.02 5 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.14 0.14 0.02 -0.00 6 6 0.00 -0.00 0.02 -0.00 -0.00 -0.15 -0.00 0.04 -0.00 7 6 0.00 0.00 -0.03 0.00 0.00 0.26 -0.14 -0.09 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.29 -0.30 -0.05 0.00 9 1 0.00 0.00 -0.11 0.00 0.00 0.57 -0.10 -0.25 0.00 10 1 0.00 -0.00 0.09 0.00 -0.00 -0.44 -0.04 0.18 -0.00 11 1 -0.00 0.00 -0.09 -0.00 0.00 -0.20 0.14 -0.04 -0.00 12 1 0.13 -0.09 0.17 0.11 -0.11 0.03 0.21 -0.13 0.13 13 1 0.20 0.09 -0.04 0.18 -0.12 -0.11 0.26 0.11 -0.03 14 1 -0.34 -0.18 -0.19 -0.01 -0.12 0.09 -0.23 -0.16 -0.01 15 1 -0.33 0.22 0.15 -0.01 -0.02 0.06 -0.23 0.19 -0.00 16 1 0.34 0.18 -0.19 0.01 0.12 0.09 -0.23 -0.16 0.01 17 1 0.33 -0.22 0.15 0.01 0.02 0.06 -0.23 0.19 0.00 18 1 -0.20 -0.09 -0.04 -0.18 0.12 -0.11 0.26 0.11 0.03 19 1 -0.13 0.09 0.17 -0.11 0.11 0.03 0.21 -0.13 -0.13 4 5 6 A" A' A' Frequencies -- 282.4257 330.5546 436.8514 Red. masses -- 1.7419 2.0199 3.7333 Frc consts -- 0.0819 0.1300 0.4198 IR Inten -- 0.4718 1.1261 0.2236 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.09 -0.09 0.00 0.06 0.01 -0.12 0.02 2 6 0.01 0.05 0.04 -0.00 0.02 0.00 0.02 -0.16 -0.01 3 6 -0.01 -0.05 0.04 -0.00 0.02 -0.00 0.02 -0.16 0.01 4 6 -0.01 -0.07 -0.09 -0.09 0.00 -0.06 0.01 -0.12 -0.02 5 6 -0.00 -0.00 -0.11 0.12 0.06 -0.00 0.13 0.08 -0.00 6 6 -0.00 -0.00 0.15 0.16 0.05 0.00 -0.07 0.24 0.00 7 6 0.00 -0.00 0.03 -0.04 -0.14 0.00 -0.10 0.26 0.00 8 1 -0.00 -0.00 0.40 -0.33 -0.07 0.00 -0.06 0.26 0.00 9 1 -0.00 -0.00 -0.43 0.03 -0.44 -0.00 -0.12 0.33 -0.00 10 1 0.00 -0.00 0.63 0.12 0.17 0.00 -0.11 0.39 0.00 11 1 -0.00 0.00 -0.12 0.10 0.20 0.00 0.13 0.08 -0.00 12 1 -0.02 -0.08 -0.15 -0.13 -0.00 -0.34 0.01 -0.20 -0.21 13 1 -0.05 -0.15 -0.08 -0.32 -0.05 0.06 -0.11 -0.19 0.03 14 1 -0.01 -0.08 0.07 0.03 0.06 0.02 0.05 -0.11 0.02 15 1 -0.01 -0.08 0.08 0.04 -0.06 0.01 0.05 -0.20 -0.01 16 1 0.01 0.08 0.07 0.03 0.06 -0.02 0.05 -0.11 -0.02 17 1 0.01 0.08 0.08 0.04 -0.06 -0.01 0.05 -0.20 0.01 18 1 0.05 0.15 -0.08 -0.32 -0.05 -0.06 -0.11 -0.19 -0.03 19 1 0.02 0.08 -0.15 -0.13 -0.00 0.34 0.01 -0.20 0.21 7 8 9 A' A" A" Frequencies -- 554.3726 631.4994 676.4197 Red. masses -- 1.9968 2.4738 1.7372 Frc consts -- 0.3616 0.5812 0.4683 IR Inten -- 2.9065 1.8374 15.2138 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.12 0.04 0.12 0.08 0.03 -0.04 0.06 2 6 -0.01 0.06 0.02 0.02 0.14 -0.14 0.00 -0.06 0.01 3 6 -0.01 0.06 -0.02 -0.02 -0.14 -0.14 -0.00 0.06 0.01 4 6 0.04 0.02 -0.12 -0.04 -0.12 0.08 -0.03 0.04 0.06 5 6 0.12 -0.10 0.00 -0.00 0.00 0.08 -0.00 -0.00 -0.03 6 6 -0.12 -0.10 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.21 7 6 0.01 0.03 0.00 0.00 -0.00 0.01 0.00 0.00 0.02 8 1 0.29 -0.04 0.00 -0.00 -0.00 0.15 0.00 -0.00 0.78 9 1 -0.06 0.31 -0.00 0.00 -0.00 -0.10 -0.00 0.00 -0.44 10 1 -0.12 -0.07 0.00 0.00 0.00 0.10 -0.00 0.00 0.25 11 1 0.15 -0.30 0.00 -0.00 -0.00 0.20 -0.00 -0.00 0.04 12 1 -0.01 0.04 -0.42 0.05 -0.26 0.35 -0.04 0.07 0.07 13 1 -0.25 -0.02 0.04 0.20 0.13 -0.01 -0.03 0.04 0.06 14 1 -0.11 -0.09 -0.01 0.11 0.02 -0.07 -0.00 0.10 -0.03 15 1 -0.10 0.16 0.05 0.08 -0.33 -0.14 0.00 0.07 -0.01 16 1 -0.11 -0.09 0.01 -0.11 -0.02 -0.07 0.00 -0.10 -0.03 17 1 -0.10 0.16 -0.05 -0.08 0.33 -0.14 -0.00 -0.07 -0.01 18 1 -0.25 -0.02 -0.04 -0.20 -0.13 -0.01 0.03 -0.04 0.06 19 1 -0.01 0.04 0.42 -0.05 0.26 0.35 0.04 -0.07 0.07 10 11 12 A' A" A' Frequencies -- 767.6357 822.5350 865.8301 Red. masses -- 1.2093 1.5809 3.1332 Frc consts -- 0.4198 0.6302 1.3839 IR Inten -- 3.0549 0.2138 0.6454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.08 -0.05 -0.04 0.02 0.00 0.25 2 6 0.07 -0.00 -0.01 0.06 -0.05 0.06 -0.00 -0.03 0.14 3 6 0.07 -0.00 0.01 -0.06 0.05 0.06 -0.00 -0.03 -0.14 4 6 0.00 -0.02 0.01 -0.08 0.05 -0.04 0.02 0.00 -0.25 5 6 -0.07 0.01 0.00 0.00 0.00 -0.09 -0.14 -0.02 -0.00 6 6 0.03 0.03 -0.00 0.00 0.00 0.03 0.04 0.05 0.00 7 6 0.00 0.01 0.00 0.00 -0.00 -0.00 0.02 0.05 0.00 8 1 -0.12 0.04 -0.00 0.00 -0.00 -0.11 -0.31 0.13 -0.00 9 1 0.03 -0.10 0.00 0.00 0.00 0.03 0.08 -0.27 -0.00 10 1 0.04 -0.01 -0.00 -0.00 0.00 -0.03 0.08 -0.10 -0.00 11 1 -0.08 0.07 0.00 0.00 -0.00 0.04 -0.14 0.02 0.00 12 1 -0.05 0.13 -0.04 0.04 -0.12 0.33 0.07 -0.00 0.08 13 1 -0.05 -0.17 0.01 0.30 0.14 -0.25 0.29 0.12 -0.39 14 1 -0.24 -0.27 -0.28 0.10 0.31 0.07 0.02 -0.08 -0.03 15 1 -0.21 0.29 0.29 0.10 -0.22 0.04 0.02 -0.10 -0.11 16 1 -0.24 -0.27 0.28 -0.10 -0.31 0.07 0.02 -0.08 0.03 17 1 -0.21 0.29 -0.29 -0.10 0.22 0.04 0.02 -0.10 0.11 18 1 -0.05 -0.17 -0.01 -0.30 -0.14 -0.25 0.29 0.12 0.39 19 1 -0.05 0.13 0.04 -0.04 0.12 0.33 0.07 -0.00 -0.08 13 14 15 A' A" A" Frequencies -- 886.7908 936.8681 952.2527 Red. masses -- 2.5266 1.3623 2.1136 Frc consts -- 1.1707 0.7045 1.1292 IR Inten -- 4.1486 85.8034 0.1487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 -0.06 -0.00 -0.03 -0.02 -0.00 -0.13 -0.09 2 6 0.03 -0.14 0.16 0.00 0.03 0.01 -0.02 0.13 0.03 3 6 0.03 -0.14 -0.16 -0.00 -0.03 0.01 0.02 -0.13 0.03 4 6 -0.03 0.12 0.06 0.00 0.03 -0.02 0.00 0.13 -0.09 5 6 0.07 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 0.09 6 6 -0.01 -0.02 -0.00 -0.00 -0.00 0.04 0.00 0.00 -0.05 7 6 -0.01 -0.02 0.00 -0.00 -0.00 -0.16 0.00 0.00 0.05 8 1 0.13 -0.06 -0.00 0.00 -0.00 0.65 -0.00 0.00 -0.03 9 1 -0.03 0.11 -0.00 -0.00 0.00 0.72 0.00 -0.00 -0.34 10 1 -0.03 0.05 0.00 -0.00 0.00 0.05 0.00 -0.00 -0.07 11 1 0.07 -0.01 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.20 12 1 -0.04 0.13 0.01 0.01 0.02 0.01 0.01 0.19 0.06 13 1 -0.13 0.40 0.17 0.01 0.08 -0.02 0.05 0.35 -0.07 14 1 -0.05 -0.09 -0.40 -0.00 -0.05 0.04 -0.03 -0.34 0.19 15 1 -0.07 -0.03 -0.09 -0.00 -0.04 0.03 -0.04 -0.13 0.16 16 1 -0.05 -0.09 0.40 0.00 0.05 0.04 0.03 0.34 0.19 17 1 -0.07 -0.03 0.09 0.00 0.04 0.03 0.04 0.13 0.16 18 1 -0.13 0.40 -0.17 -0.01 -0.08 -0.02 -0.05 -0.35 -0.07 19 1 -0.04 0.13 -0.01 -0.01 -0.02 0.01 -0.01 -0.19 0.06 16 17 18 A' A" A' Frequencies -- 958.8383 981.5108 989.6945 Red. masses -- 1.3969 1.2786 2.1572 Frc consts -- 0.7567 0.7257 1.2449 IR Inten -- 0.2958 0.5368 0.4051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.03 0.04 0.05 -0.04 0.04 0.07 0.06 2 6 0.03 0.05 0.02 -0.07 -0.03 -0.00 -0.00 -0.10 -0.07 3 6 0.03 0.05 -0.02 0.07 0.03 -0.00 -0.00 -0.10 0.07 4 6 -0.06 -0.05 -0.03 -0.04 -0.05 -0.04 0.04 0.07 -0.06 5 6 0.07 0.04 0.00 0.00 -0.00 0.04 -0.06 0.18 0.00 6 6 -0.00 -0.02 -0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 7 6 -0.03 -0.06 0.00 0.00 0.00 -0.01 -0.02 -0.11 -0.00 8 1 0.34 -0.15 -0.00 -0.00 0.00 0.05 0.45 -0.24 0.00 9 1 -0.11 0.31 -0.00 0.00 -0.00 -0.02 -0.11 0.31 -0.00 10 1 -0.07 0.23 -0.00 0.00 0.00 -0.04 -0.06 0.12 -0.00 11 1 0.03 0.23 0.00 0.00 -0.00 0.52 -0.09 0.40 0.00 12 1 0.04 -0.24 0.19 -0.07 0.17 0.23 -0.00 0.18 -0.09 13 1 0.18 0.08 -0.15 0.21 -0.25 -0.22 0.04 -0.12 -0.10 14 1 -0.04 0.12 -0.24 -0.08 -0.17 -0.06 -0.00 -0.22 0.23 15 1 -0.03 -0.06 0.26 -0.06 0.26 0.01 0.01 -0.02 -0.05 16 1 -0.04 0.12 0.24 0.08 0.17 -0.06 -0.00 -0.22 -0.23 17 1 -0.03 -0.06 -0.26 0.06 -0.26 0.01 0.01 -0.02 0.05 18 1 0.18 0.08 0.15 -0.21 0.25 -0.22 0.04 -0.12 0.10 19 1 0.04 -0.24 -0.19 0.07 -0.17 0.23 -0.00 0.18 0.09 19 20 21 A" A' A" Frequencies -- 1033.9040 1046.8653 1075.0801 Red. masses -- 1.1371 1.8692 3.4244 Frc consts -- 0.7162 1.2069 2.3319 IR Inten -- 24.7389 1.7083 1.0121 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.05 -0.09 -0.04 -0.10 0.08 -0.15 2 6 -0.01 0.00 0.00 -0.02 0.06 0.14 0.07 -0.11 0.02 3 6 0.01 -0.00 0.00 -0.02 0.06 -0.14 -0.07 0.11 0.02 4 6 -0.01 0.00 -0.00 0.05 -0.09 0.04 0.10 -0.08 -0.15 5 6 -0.00 -0.00 0.01 -0.05 0.05 -0.00 -0.00 -0.00 0.31 6 6 0.00 0.00 -0.10 0.02 0.01 0.00 0.00 0.00 -0.08 7 6 -0.00 -0.00 0.03 -0.02 -0.04 -0.00 0.00 -0.00 0.02 8 1 0.00 -0.00 -0.38 0.19 -0.09 0.00 0.00 -0.00 0.13 9 1 -0.00 0.00 0.40 -0.06 0.16 0.00 -0.00 0.00 -0.11 10 1 -0.00 0.00 0.82 -0.02 0.14 -0.00 -0.00 0.00 0.10 11 1 -0.00 -0.00 0.00 -0.08 0.21 0.00 0.00 -0.00 0.33 12 1 -0.01 0.04 0.04 -0.04 0.10 -0.10 0.18 -0.34 -0.22 13 1 0.01 0.02 -0.01 -0.05 -0.35 0.05 0.03 0.04 -0.09 14 1 -0.01 -0.03 0.00 0.04 0.09 -0.06 0.07 0.23 0.16 15 1 -0.01 0.02 0.01 0.02 0.21 -0.43 0.09 -0.10 -0.07 16 1 0.01 0.03 0.00 0.04 0.09 0.06 -0.07 -0.23 0.16 17 1 0.01 -0.02 0.01 0.02 0.21 0.43 -0.09 0.10 -0.07 18 1 -0.01 -0.02 -0.01 -0.05 -0.35 -0.05 -0.03 -0.04 -0.09 19 1 0.01 -0.04 0.04 -0.04 0.10 0.10 -0.18 0.34 -0.22 22 23 24 A' A" A' Frequencies -- 1118.2791 1202.4560 1212.9330 Red. masses -- 1.6366 1.4764 1.3874 Frc consts -- 1.2058 1.2578 1.2026 IR Inten -- 7.3388 0.2340 0.1083 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.05 0.05 -0.02 -0.01 -0.07 -0.01 2 6 -0.01 -0.01 0.01 -0.11 -0.05 0.01 0.04 0.04 0.05 3 6 -0.01 -0.01 -0.01 0.11 0.05 0.01 0.04 0.04 -0.05 4 6 0.04 0.01 0.01 -0.05 -0.05 -0.02 -0.01 -0.07 0.01 5 6 -0.02 0.19 0.00 -0.00 -0.00 0.01 0.02 0.08 0.00 6 6 -0.10 -0.08 -0.00 0.00 0.00 0.01 -0.06 -0.05 0.00 7 6 0.04 0.01 0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 8 1 -0.15 0.05 -0.00 0.00 -0.00 0.00 -0.09 0.05 -0.00 9 1 0.10 -0.25 -0.00 -0.00 0.00 -0.01 0.04 -0.10 -0.00 10 1 0.01 -0.48 0.00 -0.00 0.00 -0.03 -0.01 -0.22 -0.00 11 1 0.01 0.00 0.00 0.00 -0.00 -0.28 -0.02 0.34 -0.00 12 1 0.11 -0.28 -0.20 0.05 -0.32 0.06 -0.00 -0.08 0.03 13 1 -0.01 -0.13 0.01 -0.04 0.47 0.07 -0.09 0.34 0.14 14 1 0.01 0.23 -0.29 -0.06 -0.12 -0.13 -0.00 -0.33 0.35 15 1 0.01 -0.12 0.08 -0.03 0.14 0.23 -0.01 0.05 0.05 16 1 0.01 0.23 0.29 0.06 0.12 -0.13 -0.00 -0.33 -0.35 17 1 0.01 -0.12 -0.08 0.03 -0.14 0.23 -0.01 0.05 -0.05 18 1 -0.01 -0.13 -0.01 0.04 -0.47 0.07 -0.09 0.34 -0.14 19 1 0.11 -0.28 0.20 -0.05 0.32 0.06 -0.00 -0.08 -0.03 25 26 27 A' A" A" Frequencies -- 1234.7699 1256.6027 1298.9014 Red. masses -- 1.6852 1.2137 1.2577 Frc consts -- 1.5138 1.1291 1.2502 IR Inten -- 0.8280 0.3706 0.1754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.01 0.01 0.06 -0.01 -0.06 0.06 -0.02 2 6 0.02 -0.02 -0.03 0.05 -0.03 -0.00 0.00 0.01 0.03 3 6 0.02 -0.02 0.03 -0.05 0.03 -0.00 -0.00 -0.01 0.03 4 6 -0.08 0.02 -0.01 -0.01 -0.06 -0.01 0.06 -0.06 -0.02 5 6 0.17 0.01 0.00 0.00 0.00 -0.06 -0.00 0.00 -0.07 6 6 -0.08 -0.07 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.01 7 6 0.04 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.18 0.10 -0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.02 9 1 0.08 -0.19 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.02 10 1 -0.06 -0.13 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 11 1 0.13 0.23 -0.00 0.00 -0.00 0.08 0.00 -0.00 0.47 12 1 -0.09 0.16 0.22 -0.06 0.14 0.11 -0.05 0.29 0.01 13 1 0.18 -0.24 -0.21 -0.09 0.29 0.11 -0.10 0.28 0.14 14 1 -0.01 -0.03 -0.03 0.02 -0.17 0.43 -0.00 0.25 -0.31 15 1 -0.01 0.27 -0.30 0.02 0.16 -0.33 0.01 -0.09 0.11 16 1 -0.01 -0.03 0.03 -0.02 0.17 0.43 0.00 -0.25 -0.31 17 1 -0.01 0.27 0.30 -0.02 -0.16 -0.33 -0.01 0.09 0.11 18 1 0.18 -0.24 0.21 0.09 -0.29 0.11 0.10 -0.28 0.14 19 1 -0.09 0.16 -0.22 0.06 -0.14 0.11 0.05 -0.29 0.01 28 29 30 A' A' A' Frequencies -- 1302.7263 1321.0536 1326.9557 Red. masses -- 1.2510 1.3077 1.2294 Frc consts -- 1.2508 1.3446 1.2754 IR Inten -- 1.0446 1.5280 2.0767 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.01 0.02 -0.02 0.03 -0.00 -0.01 0.02 2 6 -0.04 0.00 0.00 0.00 -0.02 -0.07 0.02 -0.01 -0.04 3 6 -0.04 0.00 -0.00 0.00 -0.02 0.07 0.02 -0.01 0.04 4 6 0.06 -0.03 -0.01 0.02 -0.02 -0.03 -0.00 -0.01 -0.02 5 6 0.02 -0.04 -0.00 -0.02 -0.05 -0.00 -0.06 -0.00 0.00 6 6 -0.05 -0.06 0.00 0.06 -0.01 0.00 -0.06 -0.01 -0.00 7 6 0.04 0.03 -0.00 -0.07 0.02 -0.00 0.08 -0.01 0.00 8 1 -0.13 0.07 -0.00 -0.13 0.05 -0.00 0.06 -0.01 0.00 9 1 0.08 -0.14 0.00 -0.13 0.29 0.00 0.16 -0.31 -0.00 10 1 -0.15 0.31 0.00 0.15 -0.35 0.00 -0.24 0.62 -0.00 11 1 -0.07 0.53 0.00 -0.10 0.45 0.00 -0.06 -0.01 -0.00 12 1 -0.07 0.36 0.04 0.03 -0.05 -0.03 0.07 -0.25 -0.06 13 1 -0.05 0.01 0.07 -0.08 0.26 0.09 -0.06 0.18 0.06 14 1 0.01 0.15 -0.09 0.00 0.19 -0.20 -0.00 0.04 -0.08 15 1 0.01 -0.23 0.20 0.01 0.19 -0.21 0.00 0.21 -0.20 16 1 0.01 0.15 0.09 0.00 0.19 0.20 -0.00 0.04 0.08 17 1 0.01 -0.23 -0.20 0.01 0.19 0.21 0.00 0.21 0.20 18 1 -0.05 0.01 -0.07 -0.08 0.26 -0.09 -0.06 0.18 -0.06 19 1 -0.07 0.36 -0.04 0.03 -0.05 0.03 0.07 -0.25 0.06 31 32 33 A" A" A' Frequencies -- 1331.1969 1336.5264 1367.7618 Red. masses -- 1.2006 1.4069 1.4637 Frc consts -- 1.2536 1.4807 1.6133 IR Inten -- 0.2386 0.0847 1.1217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 -0.02 0.01 0.03 -0.01 0.10 -0.04 2 6 -0.02 0.02 0.00 -0.00 -0.09 -0.08 0.01 0.00 0.04 3 6 0.02 -0.02 0.00 0.00 0.09 -0.08 0.01 0.00 -0.04 4 6 0.01 0.05 0.03 0.02 -0.01 0.03 -0.01 0.10 0.04 5 6 -0.00 0.00 -0.09 0.00 0.00 -0.05 -0.01 -0.12 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.04 0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 8 1 0.00 -0.00 -0.03 -0.00 0.00 -0.02 -0.19 0.08 0.00 9 1 0.00 -0.00 0.03 -0.00 0.00 0.02 -0.04 0.13 0.00 10 1 -0.00 0.00 0.03 0.00 -0.00 0.01 -0.03 0.10 -0.00 11 1 0.00 -0.00 0.67 -0.00 0.00 0.23 -0.11 0.52 -0.00 12 1 0.13 -0.42 -0.21 -0.01 0.05 -0.03 0.13 -0.39 -0.15 13 1 -0.01 0.03 0.04 -0.02 -0.05 0.05 0.02 -0.27 -0.05 14 1 0.01 -0.04 0.03 -0.01 -0.19 0.27 0.01 -0.11 0.13 15 1 -0.02 0.12 -0.10 0.01 -0.34 0.47 -0.01 -0.04 0.07 16 1 -0.01 0.04 0.03 0.01 0.19 0.27 0.01 -0.11 -0.13 17 1 0.02 -0.12 -0.10 -0.01 0.34 0.47 -0.01 -0.04 -0.07 18 1 0.01 -0.03 0.04 0.02 0.05 0.05 0.02 -0.27 0.05 19 1 -0.13 0.42 -0.21 0.01 -0.05 -0.03 0.13 -0.39 0.15 34 35 36 A' A" A" Frequencies -- 1457.7041 1481.8526 1489.3691 Red. masses -- 1.2247 1.0815 1.0857 Frc consts -- 1.5332 1.3993 1.4189 IR Inten -- 2.2790 1.1389 4.1952 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.03 -0.04 -0.01 -0.01 -0.03 2 6 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.04 -0.03 3 6 -0.00 -0.00 0.00 0.00 0.02 0.02 0.00 -0.04 -0.03 4 6 0.01 0.01 -0.00 0.02 0.03 -0.04 0.01 0.01 -0.03 5 6 0.01 -0.07 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 6 6 -0.04 0.10 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.05 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 1 0.67 -0.17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.10 -0.58 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.07 -0.30 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.04 0.25 -0.00 -0.00 0.00 0.04 0.00 -0.00 0.00 12 1 0.02 -0.03 0.00 0.12 -0.12 0.40 0.06 -0.05 0.23 13 1 -0.02 -0.02 0.01 -0.36 -0.17 0.16 -0.21 -0.09 0.09 14 1 0.01 0.02 0.00 -0.16 -0.15 -0.12 0.28 0.27 0.19 15 1 -0.01 0.00 0.01 0.15 -0.16 -0.12 -0.26 0.27 0.23 16 1 0.01 0.02 -0.00 0.16 0.15 -0.12 -0.28 -0.27 0.19 17 1 -0.01 0.00 -0.01 -0.15 0.16 -0.12 0.26 -0.27 0.23 18 1 -0.02 -0.02 -0.01 0.36 0.17 0.16 0.21 0.09 0.09 19 1 0.02 -0.03 -0.00 -0.12 0.12 0.40 -0.06 0.05 0.23 37 38 39 A' A' A' Frequencies -- 1490.0683 1507.7467 1687.7505 Red. masses -- 1.0830 1.1045 4.4973 Frc consts -- 1.4168 1.4793 7.5478 IR Inten -- 7.5759 0.6776 40.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.04 0.01 0.01 0.03 0.00 -0.01 0.00 2 6 0.00 0.03 -0.01 -0.00 -0.04 0.03 -0.00 0.00 -0.00 3 6 0.00 0.03 0.01 -0.00 -0.04 -0.03 -0.00 0.00 0.00 4 6 0.02 0.02 -0.04 0.01 0.01 -0.03 0.00 -0.01 -0.00 5 6 0.00 0.01 0.00 0.00 0.02 -0.00 0.02 -0.07 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.24 0.34 -0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.25 -0.27 0.00 8 1 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.42 -0.15 -0.00 9 1 -0.00 0.01 0.00 -0.00 0.02 0.00 0.11 0.50 0.00 10 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.07 -0.42 0.00 11 1 0.01 -0.01 -0.00 0.01 -0.04 -0.00 -0.03 0.21 0.00 12 1 0.11 -0.09 0.40 0.06 -0.05 0.27 0.00 0.01 0.00 13 1 -0.34 -0.16 0.15 -0.23 -0.11 0.09 -0.01 0.01 0.01 14 1 -0.17 -0.17 -0.12 0.27 0.25 0.19 -0.00 0.01 -0.01 15 1 0.17 -0.18 -0.13 -0.25 0.26 0.20 0.00 -0.00 -0.00 16 1 -0.17 -0.17 0.12 0.27 0.25 -0.19 -0.00 0.01 0.01 17 1 0.17 -0.18 0.13 -0.25 0.26 -0.20 0.00 -0.00 0.00 18 1 -0.34 -0.16 -0.15 -0.23 -0.11 -0.09 -0.01 0.01 -0.01 19 1 0.11 -0.09 -0.40 0.06 -0.05 -0.27 0.00 0.01 -0.00 40 41 42 A' A" A' Frequencies -- 3001.4072 3012.8585 3020.6101 Red. masses -- 1.0814 1.0667 1.0676 Frc consts -- 5.7395 5.7051 5.7390 IR Inten -- 6.7373 39.1025 102.9808 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.04 0.02 0.02 -0.03 -0.02 -0.03 2 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 3 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 4 6 0.02 0.01 -0.00 -0.04 -0.02 0.02 -0.03 -0.02 0.03 5 6 -0.07 -0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.00 0.00 0.00 -0.00 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 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.00 11 1 0.89 0.14 -0.00 -0.00 -0.00 -0.00 0.37 0.06 0.00 12 1 -0.27 -0.09 0.04 0.62 0.21 -0.08 0.55 0.18 -0.07 13 1 0.01 0.00 0.00 -0.13 0.03 -0.20 -0.15 0.04 -0.23 14 1 0.03 -0.02 -0.02 -0.06 0.04 0.03 -0.09 0.05 0.04 15 1 -0.00 0.00 0.00 -0.05 -0.03 -0.02 0.02 0.01 0.00 16 1 0.03 -0.02 0.02 0.06 -0.04 0.03 -0.09 0.05 -0.04 17 1 -0.00 0.00 -0.00 0.05 0.03 -0.02 0.02 0.01 -0.00 18 1 0.01 0.00 -0.00 0.13 -0.03 -0.20 -0.15 0.04 0.23 19 1 -0.27 -0.09 -0.04 -0.62 -0.21 -0.08 0.55 0.18 0.07 43 44 45 A" A' A" Frequencies -- 3032.2082 3044.9643 3059.0465 Red. masses -- 1.0630 1.0650 1.0969 Frc consts -- 5.7585 5.8181 6.0476 IR Inten -- 31.2454 83.1057 60.5909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.03 2 6 0.02 0.04 -0.03 -0.01 -0.04 0.03 0.05 -0.01 0.01 3 6 -0.02 -0.04 -0.03 -0.01 -0.04 -0.03 -0.05 0.01 0.01 4 6 0.01 -0.00 0.01 0.02 0.00 0.01 0.02 -0.00 0.03 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 -0.00 -0.00 0.00 0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 12 1 -0.02 -0.01 0.01 -0.12 -0.04 0.02 -0.03 -0.01 0.01 13 1 -0.05 0.01 -0.09 -0.07 0.02 -0.12 -0.19 0.06 -0.31 14 1 -0.28 0.16 0.12 -0.30 0.17 0.13 0.44 -0.27 -0.20 15 1 0.50 0.27 0.20 0.47 0.25 0.19 0.20 0.12 0.09 16 1 0.28 -0.16 0.12 -0.30 0.17 -0.13 -0.44 0.27 -0.20 17 1 -0.50 -0.27 0.20 0.47 0.25 -0.19 -0.20 -0.12 0.09 18 1 0.05 -0.01 -0.09 -0.07 0.02 0.12 0.19 -0.06 -0.31 19 1 0.02 0.01 0.01 -0.12 -0.04 -0.02 0.03 0.01 0.01 46 47 48 A' A" A' Frequencies -- 3071.4713 3073.2350 3086.8141 Red. masses -- 1.0941 1.1022 1.1056 Frc consts -- 6.0816 6.1333 6.2068 IR Inten -- 10.8159 44.0213 149.5141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.04 -0.00 -0.04 -0.02 -0.00 0.02 2 6 0.02 -0.01 0.01 0.03 -0.00 0.00 -0.06 0.00 -0.00 3 6 0.02 -0.01 -0.01 -0.03 0.00 0.00 -0.06 0.00 0.00 4 6 -0.04 0.00 -0.04 -0.04 0.00 -0.04 -0.02 -0.00 -0.02 5 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 9 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.06 -0.02 -0.00 11 1 0.13 0.02 -0.00 0.00 -0.00 -0.00 0.06 0.01 -0.00 12 1 0.15 0.05 -0.03 0.23 0.08 -0.04 0.16 0.06 -0.03 13 1 0.30 -0.09 0.50 0.28 -0.09 0.47 0.13 -0.04 0.21 14 1 -0.27 0.17 0.13 0.21 -0.13 -0.10 0.38 -0.23 -0.18 15 1 -0.02 -0.02 -0.01 0.20 0.12 0.09 0.34 0.19 0.14 16 1 -0.27 0.17 -0.13 -0.21 0.13 -0.10 0.38 -0.23 0.18 17 1 -0.02 -0.02 0.01 -0.20 -0.12 0.09 0.34 0.19 -0.14 18 1 0.30 -0.09 -0.50 -0.28 0.09 0.47 0.13 -0.04 -0.21 19 1 0.15 0.05 0.03 -0.23 -0.08 -0.04 0.16 0.06 0.03 49 50 51 A' A' A' Frequencies -- 3100.3676 3119.6674 3200.3785 Red. masses -- 1.0835 1.0640 1.1155 Frc consts -- 6.1364 6.1012 6.7315 IR Inten -- 49.9580 10.2658 25.8685 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 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.08 -0.02 0.00 0.02 -0.00 0.00 -0.01 -0.00 -0.00 7 6 -0.00 0.01 0.00 -0.06 0.04 0.00 -0.06 -0.07 -0.00 8 1 -0.06 -0.21 -0.00 -0.15 -0.56 0.00 0.19 0.76 0.00 9 1 0.10 0.03 0.00 0.76 0.18 0.00 0.59 0.13 -0.00 10 1 0.93 0.26 -0.00 -0.20 -0.05 0.00 0.10 0.03 0.00 11 1 0.07 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 13 1 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.03 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 96.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 303.064462 1085.456372 1263.755451 X -0.232157 0.000000 0.972678 Y 0.972678 -0.000000 0.232157 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28579 0.07979 0.06854 Rotational constants (GHZ): 5.95497 1.66266 1.42808 Zero-point vibrational energy 452868.7 (Joules/Mol) 108.23823 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.35 127.17 198.22 406.35 475.59 (Kelvin) 628.53 797.62 908.59 973.22 1104.46 1183.44 1245.74 1275.89 1347.94 1370.08 1379.55 1412.18 1423.95 1487.56 1506.21 1546.80 1608.95 1730.07 1745.14 1776.56 1807.97 1868.83 1874.33 1900.70 1909.19 1915.30 1922.96 1967.90 2097.31 2132.06 2142.87 2143.88 2169.31 2428.30 4318.36 4334.83 4345.98 4362.67 4381.02 4401.29 4419.16 4421.70 4441.24 4460.74 4488.51 4604.63 Zero-point correction= 0.172489 (Hartree/Particle) Thermal correction to Energy= 0.179983 Thermal correction to Enthalpy= 0.180927 Thermal correction to Gibbs Free Energy= 0.138878 Sum of electronic and zero-point Energies= -273.862453 Sum of electronic and thermal Energies= -273.854958 Sum of electronic and thermal Enthalpies= -273.854014 Sum of electronic and thermal Free Energies= -273.896063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.941 27.362 88.498 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.599 Rotational 0.889 2.981 27.521 Vibrational 111.163 21.400 21.378 Vibration 1 0.593 1.987 8.017 Vibration 2 0.601 1.957 3.695 Vibration 3 0.614 1.916 2.835 Vibration 4 0.681 1.706 1.519 Vibration 5 0.713 1.614 1.257 Vibration 6 0.797 1.390 0.837 Vibration 7 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.131948D-63 -63.879598 -147.088211 Total V=0 0.288122D+16 15.459576 35.596989 Vib (Bot) 0.154402D-76 -76.811347 -176.864662 Vib (Bot) 1 0.207787D+02 1.317619 3.033929 Vib (Bot) 2 0.232678D+01 0.366755 0.844485 Vib (Bot) 3 0.147681D+01 0.169326 0.389887 Vib (Bot) 4 0.679877D+00 -0.167570 -0.385844 Vib (Bot) 5 0.565057D+00 -0.247908 -0.570828 Vib (Bot) 6 0.396710D+00 -0.401527 -0.924550 Vib (Bot) 7 0.281891D+00 -0.549918 -1.266233 Vib (V=0) 0.337153D+03 2.527827 5.820538 Vib (V=0) 1 0.212847D+02 1.328068 3.057990 Vib (V=0) 2 0.287990D+01 0.459377 1.057754 Vib (V=0) 3 0.205916D+01 0.313690 0.722298 Vib (V=0) 4 0.134394D+01 0.128379 0.295605 Vib (V=0) 5 0.125451D+01 0.098475 0.226747 Vib (V=0) 6 0.113826D+01 0.056242 0.129503 Vib (V=0) 7 0.107399D+01 0.031000 0.071379 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.370252D+08 7.568498 17.427110 Rotational 0.230808D+06 5.363251 12.349341 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012104 -0.000011166 0.000006427 2 6 -0.000032835 0.000020316 0.000000040 3 6 0.000027789 0.000020316 0.000017489 4 6 0.000006835 -0.000011166 0.000011878 5 6 0.000004636 0.000015537 -0.000016108 6 6 0.000000376 -0.000013811 -0.000001307 7 6 0.000002670 0.000004269 -0.000009275 8 1 0.000000520 0.000000542 -0.000001805 9 1 -0.000000002 0.000002146 0.000000007 10 1 -0.000000967 0.000001429 0.000003359 11 1 -0.000002509 -0.000002921 0.000008716 12 1 -0.000001972 -0.000008982 0.000006665 13 1 -0.000012292 0.000005074 -0.000008492 14 1 -0.000012496 -0.000014662 -0.000004981 15 1 -0.000004447 0.000005824 -0.000012689 16 1 0.000013232 -0.000014662 0.000002425 17 1 0.000010512 0.000005824 -0.000008383 18 1 0.000014926 0.000005074 -0.000000658 19 1 -0.000001873 -0.000008982 0.000006693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032835 RMS 0.000010698 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016691 RMS 0.000005240 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 --- 0.00000 0.00237 0.00378 0.01437 0.01605 Eigenvalues --- 0.01914 0.03112 0.03405 0.03817 0.03858 Eigenvalues --- 0.03920 0.04032 0.04159 0.04299 0.04399 Eigenvalues --- 0.04714 0.04956 0.05887 0.05920 0.06199 Eigenvalues --- 0.06437 0.06571 0.09047 0.09090 0.09369 Eigenvalues --- 0.10234 0.10421 0.11219 0.12816 0.16136 Eigenvalues --- 0.19914 0.20491 0.22113 0.22737 0.26045 Eigenvalues --- 0.27312 0.27581 0.30804 0.32228 0.32344 Eigenvalues --- 0.32426 0.32543 0.32855 0.33399 0.33521 Eigenvalues --- 0.33525 0.33928 0.34209 0.35134 0.35575 Eigenvalues --- 0.61174 Angle between quadratic step and forces= 43.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.48D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91604 -0.00000 0.00000 -0.00003 -0.00003 2.91600 R2 2.91672 0.00000 0.00000 0.00001 0.00001 2.91673 R3 2.06342 -0.00001 0.00000 -0.00004 -0.00004 2.06338 R4 2.06962 -0.00001 0.00000 -0.00003 -0.00003 2.06960 R5 2.94118 0.00001 0.00000 0.00008 0.00008 2.94126 R6 2.06258 -0.00002 0.00000 -0.00006 -0.00006 2.06253 R7 2.06407 -0.00001 0.00000 -0.00004 -0.00004 2.06404 R8 2.91604 -0.00000 0.00000 -0.00003 -0.00003 2.91600 R9 2.06258 -0.00002 0.00000 -0.00006 -0.00006 2.06253 R10 2.06407 -0.00001 0.00000 -0.00004 -0.00004 2.06404 R11 2.91672 0.00000 0.00000 0.00001 0.00001 2.91673 R12 2.06962 -0.00001 0.00000 -0.00003 -0.00003 2.06960 R13 2.06342 -0.00001 0.00000 -0.00004 -0.00004 2.06338 R14 2.82770 0.00001 0.00000 -0.00000 -0.00000 2.82770 R15 2.07204 0.00000 0.00000 0.00002 0.00002 2.07206 R16 2.51381 0.00000 0.00000 0.00000 0.00000 2.51381 R17 2.05975 -0.00000 0.00000 0.00000 0.00000 2.05976 R18 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R19 2.05178 -0.00000 0.00000 -0.00000 -0.00000 2.05178 A1 1.82901 0.00000 0.00000 0.00002 0.00002 1.82902 A2 1.97275 0.00000 0.00000 0.00006 0.00006 1.97281 A3 1.92579 -0.00000 0.00000 -0.00002 -0.00002 1.92577 A4 1.96291 -0.00001 0.00000 -0.00008 -0.00008 1.96283 A5 1.90070 0.00000 0.00000 0.00003 0.00003 1.90072 A6 1.87235 0.00000 0.00000 -0.00001 -0.00001 1.87235 A7 1.84713 -0.00000 0.00000 -0.00000 -0.00000 1.84713 A8 1.94678 0.00001 0.00000 0.00012 0.00012 1.94690 A9 1.92497 -0.00000 0.00000 -0.00005 -0.00005 1.92491 A10 1.95759 -0.00000 0.00000 -0.00005 -0.00005 1.95754 A11 1.92434 -0.00000 0.00000 -0.00007 -0.00007 1.92427 A12 1.86410 0.00000 0.00000 0.00005 0.00005 1.86414 A13 1.84713 -0.00000 0.00000 -0.00000 -0.00000 1.84713 A14 1.95759 -0.00000 0.00000 -0.00005 -0.00005 1.95754 A15 1.92434 -0.00000 0.00000 -0.00007 -0.00007 1.92427 A16 1.94678 0.00001 0.00000 0.00012 0.00012 1.94690 A17 1.92497 -0.00000 0.00000 -0.00005 -0.00005 1.92491 A18 1.86410 0.00000 0.00000 0.00005 0.00005 1.86414 A19 1.82901 0.00000 0.00000 0.00002 0.00002 1.82902 A20 1.92579 -0.00000 0.00000 -0.00002 -0.00002 1.92577 A21 1.97275 0.00000 0.00000 0.00006 0.00006 1.97281 A22 1.90070 0.00000 0.00000 0.00003 0.00003 1.90072 A23 1.96291 -0.00001 0.00000 -0.00008 -0.00008 1.96283 A24 1.87235 0.00000 0.00000 -0.00001 -0.00001 1.87235 A25 1.77965 -0.00000 0.00000 0.00002 0.00002 1.77966 A26 1.99163 0.00000 0.00000 0.00003 0.00003 1.99166 A27 1.89714 -0.00000 0.00000 -0.00008 -0.00008 1.89706 A28 1.99163 0.00000 0.00000 0.00003 0.00003 1.99166 A29 1.89714 -0.00000 0.00000 -0.00008 -0.00008 1.89706 A30 1.90117 0.00000 0.00000 0.00006 0.00006 1.90123 A31 2.19470 0.00002 0.00000 0.00010 0.00010 2.19479 A32 2.01398 -0.00001 0.00000 -0.00008 -0.00008 2.01391 A33 2.07450 -0.00000 0.00000 -0.00002 -0.00002 2.07449 A34 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A35 2.12054 -0.00000 0.00000 -0.00001 -0.00001 2.12052 A36 2.03992 -0.00000 0.00000 0.00000 0.00000 2.03992 D1 0.42706 -0.00000 0.00000 -0.00004 -0.00004 0.42702 D2 2.56057 -0.00000 0.00000 -0.00002 -0.00002 2.56055 D3 -1.65417 0.00000 0.00000 0.00008 0.00008 -1.65409 D4 2.57037 -0.00000 0.00000 -0.00009 -0.00009 2.57028 D5 -1.57930 -0.00000 0.00000 -0.00008 -0.00008 -1.57938 D6 0.48914 0.00000 0.00000 0.00003 0.00003 0.48917 D7 -1.61637 -0.00000 0.00000 -0.00007 -0.00007 -1.61645 D8 0.51714 -0.00000 0.00000 -0.00006 -0.00006 0.51708 D9 2.58558 0.00000 0.00000 0.00005 0.00005 2.58563 D10 -0.68538 0.00000 0.00000 0.00006 0.00006 -0.68532 D11 -2.84137 0.00000 0.00000 -0.00002 -0.00002 -2.84139 D12 1.31632 -0.00000 0.00000 -0.00006 -0.00006 1.31626 D13 -2.83504 -0.00000 0.00000 0.00002 0.00002 -2.83502 D14 1.29215 -0.00000 0.00000 -0.00005 -0.00005 1.29209 D15 -0.83334 -0.00000 0.00000 -0.00009 -0.00009 -0.83344 D16 1.37519 0.00000 0.00000 0.00006 0.00006 1.37525 D17 -0.78081 -0.00000 0.00000 -0.00001 -0.00001 -0.78082 D18 -2.90630 -0.00000 0.00000 -0.00006 -0.00006 -2.90635 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 2.12659 0.00001 0.00000 0.00012 0.00012 2.12671 D21 -2.08164 0.00001 0.00000 0.00010 0.00010 -2.08154 D22 -2.12659 -0.00001 0.00000 -0.00012 -0.00012 -2.12671 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 2.07496 -0.00000 0.00000 -0.00002 -0.00002 2.07494 D25 2.08164 -0.00001 0.00000 -0.00010 -0.00010 2.08154 D26 -2.07496 0.00000 0.00000 0.00002 0.00002 -2.07494 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.42706 0.00000 0.00000 0.00004 0.00004 -0.42702 D29 1.61637 0.00000 0.00000 0.00007 0.00007 1.61645 D30 -2.57037 0.00000 0.00000 0.00009 0.00009 -2.57028 D31 -2.56057 0.00000 0.00000 0.00002 0.00002 -2.56055 D32 -0.51714 0.00000 0.00000 0.00006 0.00006 -0.51708 D33 1.57930 0.00000 0.00000 0.00008 0.00008 1.57938 D34 1.65417 -0.00000 0.00000 -0.00008 -0.00008 1.65409 D35 -2.58558 -0.00000 0.00000 -0.00005 -0.00005 -2.58563 D36 -0.48914 -0.00000 0.00000 -0.00003 -0.00003 -0.48917 D37 0.68538 -0.00000 0.00000 -0.00006 -0.00006 0.68532 D38 2.84137 -0.00000 0.00000 0.00002 0.00002 2.84139 D39 -1.31632 0.00000 0.00000 0.00006 0.00006 -1.31626 D40 -1.37519 -0.00000 0.00000 -0.00006 -0.00006 -1.37525 D41 0.78081 0.00000 0.00000 0.00001 0.00001 0.78082 D42 2.90630 0.00000 0.00000 0.00006 0.00006 2.90635 D43 2.83504 0.00000 0.00000 -0.00002 -0.00002 2.83502 D44 -1.29215 0.00000 0.00000 0.00005 0.00005 -1.29209 D45 0.83334 0.00000 0.00000 0.00009 0.00009 0.83344 D46 -2.12327 0.00000 0.00000 0.00004 0.00004 -2.12323 D47 1.01832 0.00000 0.00000 0.00004 0.00004 1.01836 D48 2.12327 -0.00000 0.00000 -0.00004 -0.00004 2.12323 D49 -1.01832 -0.00000 0.00000 -0.00004 -0.00004 -1.01836 D50 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D51 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D52 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.124185D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5435 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5564 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0923 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5431 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0915 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0923 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5435 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0952 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0919 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4964 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(6,7) 1.3303 -DE/DX = 0.0 ! ! R17 R(6,10) 1.09 -DE/DX = 0.0 ! ! R18 R(7,8) 1.084 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.7943 -DE/DX = 0.0 ! ! A2 A(2,1,18) 113.0301 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.3395 -DE/DX = 0.0 ! ! A4 A(5,1,18) 112.4665 -DE/DX = 0.0 ! ! A5 A(5,1,19) 108.9019 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.278 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.8328 -DE/DX = 0.0 ! ! A8 A(1,2,16) 111.542 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.2924 -DE/DX = 0.0 ! ! A10 A(3,2,16) 112.1614 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.2568 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.8048 -DE/DX = 0.0 ! ! A13 A(2,3,4) 105.8328 -DE/DX = 0.0 ! ! A14 A(2,3,14) 112.1614 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.2568 -DE/DX = 0.0 ! ! A16 A(4,3,14) 111.542 -DE/DX = 0.0 ! ! A17 A(4,3,15) 110.2924 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.8048 -DE/DX = 0.0 ! ! A19 A(3,4,5) 104.7943 -DE/DX = 0.0 ! ! A20 A(3,4,12) 110.3395 -DE/DX = 0.0 ! ! A21 A(3,4,13) 113.0301 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.9019 -DE/DX = 0.0 ! ! A23 A(5,4,13) 112.4665 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.278 -DE/DX = 0.0 ! ! A25 A(1,5,4) 101.9662 -DE/DX = 0.0 ! ! A26 A(1,5,6) 114.1117 -DE/DX = 0.0 ! ! A27 A(1,5,11) 108.6981 -DE/DX = 0.0 ! ! A28 A(4,5,6) 114.1117 -DE/DX = 0.0 ! ! A29 A(4,5,11) 108.6981 -DE/DX = 0.0 ! ! A30 A(6,5,11) 108.9289 -DE/DX = 0.0 ! ! A31 A(5,6,7) 125.7468 -DE/DX = 0.0 ! ! A32 A(5,6,10) 115.3928 -DE/DX = 0.0 ! ! A33 A(7,6,10) 118.8603 -DE/DX = 0.0 ! ! A34 A(6,7,8) 121.6236 -DE/DX = 0.0 ! ! A35 A(6,7,9) 121.4977 -DE/DX = 0.0 ! ! A36 A(8,7,9) 116.8787 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 24.4688 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 146.7101 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) -94.7769 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 147.2714 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -90.4874 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) 28.0256 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -92.6115 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) 29.6298 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 148.1428 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -39.2693 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -162.7988 -DE/DX = 0.0 ! ! D12 D(2,1,5,11) 75.4196 -DE/DX = 0.0 ! ! D13 D(18,1,5,4) -162.436 -DE/DX = 0.0 ! ! D14 D(18,1,5,6) 74.0345 -DE/DX = 0.0 ! ! D15 D(18,1,5,11) -47.7471 -DE/DX = 0.0 ! ! D16 D(19,1,5,4) 78.7925 -DE/DX = 0.0 ! ! D17 D(19,1,5,6) -44.737 -DE/DX = 0.0 ! ! D18 D(19,1,5,11) -166.5186 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) 121.8444 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) -119.2692 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -121.8444 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 0.0 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 118.8863 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 119.2692 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) -118.8863 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) 0.0 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -24.4688 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 92.6115 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -147.2714 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -146.7101 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) -29.6298 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) 90.4874 -DE/DX = 0.0 ! ! D34 D(15,3,4,5) 94.7769 -DE/DX = 0.0 ! ! D35 D(15,3,4,12) -148.1428 -DE/DX = 0.0 ! ! D36 D(15,3,4,13) -28.0256 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) 39.2693 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 162.7988 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -75.4196 -DE/DX = 0.0 ! ! D40 D(12,4,5,1) -78.7925 -DE/DX = 0.0 ! ! D41 D(12,4,5,6) 44.737 -DE/DX = 0.0 ! ! D42 D(12,4,5,11) 166.5186 -DE/DX = 0.0 ! ! D43 D(13,4,5,1) 162.436 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) -74.0345 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) 47.7471 -DE/DX = 0.0 ! ! D46 D(1,5,6,7) -121.6544 -DE/DX = 0.0 ! ! D47 D(1,5,6,10) 58.3456 -DE/DX = 0.0 ! ! D48 D(4,5,6,7) 121.6544 -DE/DX = 0.0 ! ! D49 D(4,5,6,10) -58.3456 -DE/DX = 0.0 ! ! D50 D(11,5,6,7) 0.0 -DE/DX = 0.0 ! ! D51 D(11,5,6,10) 180.0 -DE/DX = 0.0 ! ! D52 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D53 D(5,6,7,9) 0.0 -DE/DX = 0.0 ! ! D54 D(10,6,7,8) 0.0 -DE/DX = 0.0 ! ! D55 D(10,6,7,9) 180.0 -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 0.268222D+00 0.681753D+00 0.227408D+01 x -0.719206D-01 -0.182804D+00 -0.609768D+00 y 0.658517D-01 0.167378D+00 0.558314D+00 z 0.249868D+00 0.635102D+00 0.211847D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.110622D+03 0.163924D+02 0.182390D+02 aniso 0.338167D+02 0.501112D+01 0.557563D+01 xx 0.102582D+03 0.152011D+02 0.169135D+02 yx -0.352313D+01 -0.522074D+00 -0.580885D+00 yy 0.103751D+03 0.153743D+02 0.171062D+02 zx -0.720253D+01 -0.106731D+01 -0.118754D+01 zy 0.122401D+02 0.181380D+01 0.201813D+01 zz 0.125532D+03 0.186019D+02 0.206974D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00635479 0.01582955 0.00089167 6 0.77514372 -0.75984810 2.70469610 6 3.71450695 -0.86325324 2.70469610 6 4.53590369 -0.14351742 0.00089167 6 2.24483492 -0.81127814 -1.67611567 6 2.28764299 0.40557110 -4.22823892 6 2.24513652 -0.80270492 -6.43221318 1 2.28074067 0.20936785 -8.21280554 1 2.17308362 -2.85085893 -6.53065679 1 2.36005892 2.46404447 -4.22418792 1 2.17246610 -2.86841230 -1.91342973 1 4.88900815 1.89181868 -0.12587352 1 6.26034082 -1.10336805 -0.60134541 1 4.53760171 0.40373292 4.10880363 1 4.36259238 -2.76771659 3.16665891 1 0.04311729 0.56184634 4.10880363 1 -0.00516983 -2.61406118 3.16665891 1 -1.78126985 -0.82046872 -0.60134541 1 -0.20284982 2.07094737 -0.12587352 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.268222D+00 0.681753D+00 0.227408D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.268222D+00 0.681753D+00 0.227408D+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 0.110622D+03 0.163924D+02 0.182390D+02 aniso 0.338167D+02 0.501112D+01 0.557563D+01 xx 0.100507D+03 0.148936D+02 0.165714D+02 yx -0.485856D-01 -0.719965D-02 -0.801069D-02 yy 0.991277D+02 0.146892D+02 0.163439D+02 zx 0.194224D+00 0.287810D-01 0.320232D-01 zy 0.552095D+01 0.818120D+00 0.910281D+00 zz 0.132230D+03 0.195945D+02 0.218018D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\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 vinylcyclopentane Cs\\0,1\C,0.0033966038,0.00834569 37,-0.0007153047\C,-0.0025602945,-0.0241744662,1.5420307053\C,1.493121 1675,-0.0241744657,1.9725389484\C,2.3082367333,0.0083456945,0.66269645 77\C,1.3668950479,-0.5931866867,-0.4023426961\C,1.772778473,-0.3001501 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HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 58 minutes 45.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 54.6 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 17:14:33 2021.