Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557319/Gau-13224.inp" -scrdir="/scratch/webmo-13362/557319/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13225. 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; --------------------------------- C7H13(+1) R 2-methylcyclohexylium --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 H 9 B11 5 A10 6 D9 0 H 5 B12 6 A11 1 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 4 A13 5 D12 0 H 3 B15 4 A14 5 D13 0 H 2 B16 1 A15 6 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.52669 B2 1.59924 B3 1.45834 B4 1.42034 B5 1.51953 B6 1.09431 B7 1.09535 B8 1.52299 B9 1.09436 B10 1.09486 B11 1.0933 B12 1.09294 B13 1.09328 B14 1.09281 B15 1.09378 B16 1.0934 B17 1.09479 B18 1.09812 B19 1.09602 A1 108.50062 A2 103.85327 A3 123.03184 A4 110.74638 A5 112.8738 A6 114.28388 A7 110.62196 A8 109.81526 A9 111.88223 A10 110.44005 A11 103.59502 A12 117.3347 A13 112.54199 A14 112.19777 A15 113.28081 A16 111.16514 A17 109.6161 A18 110.8817 D1 -50.12647 D2 75.90686 D3 52.59714 D4 62.78596 D5 -173.59773 D6 -175.37672 D7 178.7804 D8 -60.84132 D9 60.06448 D10 -52.68181 D11 90.26889 D12 -166.43434 D13 -40.62334 D14 171.06932 D15 -67.34496 D16 172.03574 D17 -70.31216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 estimate D2E/DX2 ! ! R2 R(1,6) 1.5195 estimate D2E/DX2 ! ! R3 R(1,19) 1.0981 estimate D2E/DX2 ! ! R4 R(1,20) 1.096 estimate D2E/DX2 ! ! R5 R(2,3) 1.5992 estimate D2E/DX2 ! ! R6 R(2,17) 1.0934 estimate D2E/DX2 ! ! R7 R(2,18) 1.0948 estimate D2E/DX2 ! ! R8 R(3,4) 1.4583 estimate D2E/DX2 ! ! R9 R(3,15) 1.0928 estimate D2E/DX2 ! ! R10 R(3,16) 1.0938 estimate D2E/DX2 ! ! R11 R(4,5) 1.4203 estimate D2E/DX2 ! ! R12 R(4,14) 1.0933 estimate D2E/DX2 ! ! R13 R(5,6) 1.6982 estimate D2E/DX2 ! ! R14 R(5,9) 1.523 estimate D2E/DX2 ! ! R15 R(5,13) 1.0929 estimate D2E/DX2 ! ! R16 R(6,7) 1.0943 estimate D2E/DX2 ! ! R17 R(6,8) 1.0953 estimate D2E/DX2 ! ! R18 R(9,10) 1.0944 estimate D2E/DX2 ! ! R19 R(9,11) 1.0949 estimate D2E/DX2 ! ! R20 R(9,12) 1.0933 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.7464 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.6161 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.8817 estimate D2E/DX2 ! ! A4 A(6,1,19) 108.302 estimate D2E/DX2 ! ! A5 A(6,1,20) 110.3924 estimate D2E/DX2 ! ! A6 A(19,1,20) 106.7855 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.5006 estimate D2E/DX2 ! ! A8 A(1,2,17) 113.2808 estimate D2E/DX2 ! ! A9 A(1,2,18) 111.1651 estimate D2E/DX2 ! ! A10 A(3,2,17) 106.8501 estimate D2E/DX2 ! ! A11 A(3,2,18) 109.0766 estimate D2E/DX2 ! ! A12 A(17,2,18) 107.8165 estimate D2E/DX2 ! ! A13 A(2,3,4) 103.8533 estimate D2E/DX2 ! ! A14 A(2,3,15) 108.9339 estimate D2E/DX2 ! ! A15 A(2,3,16) 108.124 estimate D2E/DX2 ! ! A16 A(4,3,15) 112.542 estimate D2E/DX2 ! ! A17 A(4,3,16) 112.1978 estimate D2E/DX2 ! ! A18 A(15,3,16) 110.8255 estimate D2E/DX2 ! ! A19 A(3,4,5) 123.0318 estimate D2E/DX2 ! ! A20 A(3,4,14) 118.1604 estimate D2E/DX2 ! ! A21 A(5,4,14) 117.3347 estimate D2E/DX2 ! ! A22 A(4,5,6) 90.4913 estimate D2E/DX2 ! ! A23 A(4,5,9) 119.8959 estimate D2E/DX2 ! ! A24 A(4,5,13) 114.0366 estimate D2E/DX2 ! ! A25 A(6,5,9) 110.622 estimate D2E/DX2 ! ! A26 A(6,5,13) 103.595 estimate D2E/DX2 ! ! A27 A(9,5,13) 114.117 estimate D2E/DX2 ! ! A28 A(1,6,5) 112.593 estimate D2E/DX2 ! ! A29 A(1,6,7) 112.8738 estimate D2E/DX2 ! ! A30 A(1,6,8) 114.2839 estimate D2E/DX2 ! ! A31 A(5,6,7) 109.7996 estimate D2E/DX2 ! ! A32 A(5,6,8) 98.5504 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.7643 estimate D2E/DX2 ! ! A34 A(5,9,10) 109.8153 estimate D2E/DX2 ! ! A35 A(5,9,11) 111.8822 estimate D2E/DX2 ! ! A36 A(5,9,12) 110.44 estimate D2E/DX2 ! ! A37 A(10,9,11) 108.3696 estimate D2E/DX2 ! ! A38 A(10,9,12) 107.7687 estimate D2E/DX2 ! ! A39 A(11,9,12) 108.4487 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 52.5971 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 171.0693 estimate D2E/DX2 ! ! D3 D(6,1,2,18) -67.345 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 172.0357 estimate D2E/DX2 ! ! D5 D(19,1,2,17) -69.4921 estimate D2E/DX2 ! ! D6 D(19,1,2,18) 52.0936 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -70.3122 estimate D2E/DX2 ! ! D8 D(20,1,2,17) 48.16 estimate D2E/DX2 ! ! D9 D(20,1,2,18) 169.7457 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -62.2263 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 62.786 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -173.5977 estimate D2E/DX2 ! ! D13 D(19,1,6,5) 177.5479 estimate D2E/DX2 ! ! D14 D(19,1,6,7) -57.4399 estimate D2E/DX2 ! ! D15 D(19,1,6,8) 66.1764 estimate D2E/DX2 ! ! D16 D(20,1,6,5) 60.9663 estimate D2E/DX2 ! ! D17 D(20,1,6,7) -174.0215 estimate D2E/DX2 ! ! D18 D(20,1,6,8) -50.4052 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -50.1265 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -170.2607 estimate D2E/DX2 ! ! D21 D(1,2,3,16) 69.2244 estimate D2E/DX2 ! ! D22 D(17,2,3,4) -172.5937 estimate D2E/DX2 ! ! D23 D(17,2,3,15) 67.272 estimate D2E/DX2 ! ! D24 D(17,2,3,16) -53.2428 estimate D2E/DX2 ! ! D25 D(18,2,3,4) 71.1101 estimate D2E/DX2 ! ! D26 D(18,2,3,15) -49.0242 estimate D2E/DX2 ! ! D27 D(18,2,3,16) -169.5391 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 75.9069 estimate D2E/DX2 ! ! D29 D(2,3,4,14) -89.8612 estimate D2E/DX2 ! ! D30 D(15,3,4,5) -166.4343 estimate D2E/DX2 ! ! D31 D(15,3,4,14) 27.7976 estimate D2E/DX2 ! ! D32 D(16,3,4,5) -40.6233 estimate D2E/DX2 ! ! D33 D(16,3,4,14) 153.6086 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -75.6089 estimate D2E/DX2 ! ! D35 D(3,4,5,9) 170.1106 estimate D2E/DX2 ! ! D36 D(3,4,5,13) 29.533 estimate D2E/DX2 ! ! D37 D(14,4,5,6) 90.2689 estimate D2E/DX2 ! ! D38 D(14,4,5,9) -24.0117 estimate D2E/DX2 ! ! D39 D(14,4,5,13) -164.5893 estimate D2E/DX2 ! ! D40 D(4,5,6,1) 62.2255 estimate D2E/DX2 ! ! D41 D(4,5,6,7) -64.4494 estimate D2E/DX2 ! ! D42 D(4,5,6,8) -176.9099 estimate D2E/DX2 ! ! D43 D(9,5,6,1) -175.3767 estimate D2E/DX2 ! ! D44 D(9,5,6,7) 57.9484 estimate D2E/DX2 ! ! D45 D(9,5,6,8) -54.512 estimate D2E/DX2 ! ! D46 D(13,5,6,1) -52.6818 estimate D2E/DX2 ! ! D47 D(13,5,6,7) -179.3567 estimate D2E/DX2 ! ! D48 D(13,5,6,8) 68.1829 estimate D2E/DX2 ! ! D49 D(4,5,9,10) -78.1037 estimate D2E/DX2 ! ! D50 D(4,5,9,11) 42.2745 estimate D2E/DX2 ! ! D51 D(4,5,9,12) 163.1803 estimate D2E/DX2 ! ! D52 D(6,5,9,10) 178.7804 estimate D2E/DX2 ! ! D53 D(6,5,9,11) -60.8413 estimate D2E/DX2 ! ! D54 D(6,5,9,12) 60.0645 estimate D2E/DX2 ! ! D55 D(13,5,9,10) 62.4443 estimate D2E/DX2 ! ! D56 D(13,5,9,11) -177.1774 estimate D2E/DX2 ! ! D57 D(13,5,9,12) -56.2716 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.526695 3 6 0 1.516591 0.000000 2.034157 4 6 0 2.135765 -1.086665 1.284129 5 6 0 2.492896 -0.976439 -0.086157 6 6 0 0.863135 -1.128817 -0.538265 7 1 0 0.491681 -2.119197 -0.257747 8 1 0 0.993968 -1.116632 -1.625701 9 6 0 3.335071 -2.063410 -0.740927 10 1 0 4.385062 -1.939929 -0.458283 11 1 0 3.012565 -3.065756 -0.440896 12 1 0 3.272001 -1.991197 -1.830020 13 1 0 2.752310 0.038325 -0.398357 14 1 0 2.118066 -2.089490 1.719209 15 1 0 1.529583 -0.174862 3.112805 16 1 0 1.956258 0.971924 1.792453 17 1 0 -0.478818 0.882895 1.958848 18 1 0 -0.509578 -0.884678 1.921978 19 1 0 -1.024410 -0.143320 -0.368656 20 1 0 0.344990 0.964165 -0.390663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526695 0.000000 3 C 2.537291 1.599239 0.000000 4 C 2.718698 2.408562 1.458341 0.000000 5 C 2.678691 3.125581 2.530284 1.420344 0.000000 6 C 1.519526 2.506649 2.884196 2.223169 1.698158 7 H 2.190703 2.813712 3.285462 2.479217 2.310888 8 H 2.208561 3.488902 3.861938 3.125973 2.153285 9 C 3.991157 4.530173 3.907125 2.548179 1.522987 10 H 4.816857 5.189627 4.266581 2.970420 2.155709 11 H 4.320740 4.727136 4.214580 2.767903 2.182004 12 H 4.244977 5.092974 4.688090 3.436151 2.162821 13 H 2.781252 3.358944 2.728662 2.115772 1.092936 14 H 3.436255 2.981481 2.197028 1.093282 2.153771 15 H 3.472716 2.210418 1.092807 2.131408 3.435675 16 H 2.825680 2.200502 1.093785 2.128005 2.759217 17 H 2.201331 1.093401 2.183307 3.342223 4.058356 18 H 2.176310 1.094794 2.213730 2.728642 3.613292 19 H 1.098118 2.159239 3.500105 3.688943 3.625650 20 H 1.096015 2.173682 2.860422 3.196514 2.910699 6 7 8 9 10 6 C 0.000000 7 H 1.094313 0.000000 8 H 1.095346 1.768821 0.000000 9 C 2.650472 2.884692 2.675813 0.000000 10 H 3.615006 3.902662 3.679701 1.094356 0.000000 11 H 2.895041 2.698958 3.045912 1.094863 1.775256 12 H 2.866176 3.196656 2.448682 1.093305 1.767256 13 H 2.225034 3.128117 2.435583 2.207772 2.565728 14 H 2.755709 2.560150 3.660392 2.744823 3.146921 15 H 3.832035 4.027195 4.860787 4.655927 4.901214 16 H 3.322691 3.987899 4.119690 4.187171 4.409512 17 H 3.476118 3.855868 4.360757 5.524061 6.121126 18 H 2.827851 2.697732 3.860114 4.823049 5.544069 19 H 2.136071 2.492974 2.569309 4.778118 5.700721 20 H 2.161211 3.089709 2.505236 4.269600 4.975994 11 12 13 14 15 11 H 0.000000 12 H 1.775288 0.000000 13 H 3.115262 2.537458 0.000000 14 H 2.533630 3.733397 3.068216 0.000000 15 H 4.815111 5.546766 3.724080 2.440127 0.000000 16 H 4.733550 4.861438 2.510967 3.066562 1.800139 17 H 5.791405 6.056778 4.087775 3.954276 2.546397 18 H 4.769252 5.440791 4.108017 2.897792 2.465783 19 H 4.984277 4.899937 3.781202 4.245222 4.317922 20 H 4.833088 4.401511 2.579230 4.113413 3.869746 16 17 18 19 20 16 H 0.000000 17 H 2.442377 0.000000 18 H 3.089352 1.768225 0.000000 19 H 3.846887 2.601550 2.462046 0.000000 20 H 2.713345 2.491078 3.081691 1.761324 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199522 1.215640 -0.229654 2 6 0 1.956221 -0.030012 0.224829 3 6 0 1.122238 -1.320450 -0.218801 4 6 0 -0.227291 -1.045954 0.260973 5 6 0 -1.107857 -0.136357 -0.382932 6 6 0 -0.240401 1.177166 0.254186 7 1 0 -0.322730 1.181477 1.345389 8 1 0 -0.867033 1.988588 -0.131443 9 6 0 -2.569936 -0.068444 0.038022 10 1 0 -3.120630 -0.908126 -0.397047 11 1 0 -2.683515 -0.108116 1.126255 12 1 0 -3.029070 0.855257 -0.324315 13 1 0 -0.949041 -0.050529 -1.460856 14 1 0 -0.492336 -1.371945 1.270303 15 1 0 1.561539 -2.204769 0.249410 16 1 0 1.165902 -1.395502 -1.309134 17 1 0 2.947488 -0.122443 -0.227247 18 1 0 2.081639 -0.041501 1.312355 19 1 0 1.679515 2.111090 0.187047 20 1 0 1.233303 1.316982 -1.320451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6630788 2.0972396 1.6098257 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2963945618 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.199522 1.215640 -0.229654 2 C 2 1.9255 1.100 1.956221 -0.030012 0.224829 3 C 3 1.9255 1.100 1.122238 -1.320450 -0.218801 4 C 4 1.9255 1.100 -0.227291 -1.045954 0.260973 5 C 5 1.9255 1.100 -1.107857 -0.136357 -0.382932 6 C 6 1.9255 1.100 -0.240401 1.177166 0.254186 7 H 7 1.4430 1.100 -0.322730 1.181477 1.345389 8 H 8 1.4430 1.100 -0.867033 1.988588 -0.131443 9 C 9 1.9255 1.100 -2.569936 -0.068444 0.038022 10 H 10 1.4430 1.100 -3.120630 -0.908126 -0.397047 11 H 11 1.4430 1.100 -2.683515 -0.108116 1.126255 12 H 12 1.4430 1.100 -3.029070 0.855257 -0.324315 13 H 13 1.4430 1.100 -0.949041 -0.050529 -1.460856 14 H 14 1.4430 1.100 -0.492336 -1.371945 1.270303 15 H 15 1.4430 1.100 1.561539 -2.204769 0.249410 16 H 16 1.4430 1.100 1.165902 -1.395502 -1.309134 17 H 17 1.4430 1.100 2.947488 -0.122443 -0.227247 18 H 18 1.4430 1.100 2.081639 -0.041501 1.312355 19 H 19 1.4430 1.100 1.679515 2.111090 0.187047 20 H 20 1.4430 1.100 1.233303 1.316982 -1.320451 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.31D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 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= 5846448. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1355. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1027 118. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1355. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1373 512. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -274.436431416 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.29749 -10.24299 -10.23805 -10.21947 -10.21492 Alpha occ. eigenvalues -- -10.19976 -10.18944 -0.90990 -0.81504 -0.79199 Alpha occ. eigenvalues -- -0.72216 -0.65564 -0.62875 -0.61023 -0.52425 Alpha occ. eigenvalues -- -0.51016 -0.48860 -0.46678 -0.44917 -0.44326 Alpha occ. eigenvalues -- -0.41897 -0.40906 -0.39784 -0.38207 -0.37127 Alpha occ. eigenvalues -- -0.36838 -0.35714 Alpha virt. eigenvalues -- -0.13848 0.00118 0.00898 0.01336 0.02032 Alpha virt. eigenvalues -- 0.03695 0.04620 0.04903 0.05298 0.05557 Alpha virt. eigenvalues -- 0.05728 0.06807 0.08323 0.08528 0.08804 Alpha virt. eigenvalues -- 0.09053 0.09886 0.10712 0.12083 0.12341 Alpha virt. eigenvalues -- 0.13221 0.13681 0.14320 0.14740 0.15217 Alpha virt. eigenvalues -- 0.15401 0.15722 0.16389 0.17579 0.17761 Alpha virt. eigenvalues -- 0.18476 0.19719 0.20104 0.20935 0.21578 Alpha virt. eigenvalues -- 0.21852 0.22718 0.23695 0.23750 0.24341 Alpha virt. eigenvalues -- 0.25329 0.26108 0.26944 0.27798 0.29331 Alpha virt. eigenvalues -- 0.30075 0.30416 0.32043 0.36748 0.37584 Alpha virt. eigenvalues -- 0.38271 0.39134 0.41054 0.42066 0.44555 Alpha virt. eigenvalues -- 0.45522 0.46750 0.47553 0.48417 0.49355 Alpha virt. eigenvalues -- 0.51537 0.52174 0.53415 0.54843 0.55711 Alpha virt. eigenvalues -- 0.57350 0.57876 0.58841 0.59970 0.60863 Alpha virt. eigenvalues -- 0.61385 0.62473 0.62762 0.63824 0.63915 Alpha virt. eigenvalues -- 0.65875 0.67124 0.68277 0.69583 0.70604 Alpha virt. eigenvalues -- 0.71021 0.71847 0.72322 0.73045 0.78226 Alpha virt. eigenvalues -- 0.79921 0.82188 0.83284 0.84457 0.86406 Alpha virt. eigenvalues -- 0.87584 0.88729 0.91129 0.93530 0.96551 Alpha virt. eigenvalues -- 0.97100 0.99587 1.02646 1.03731 1.06851 Alpha virt. eigenvalues -- 1.09772 1.13204 1.13760 1.15657 1.18158 Alpha virt. eigenvalues -- 1.21090 1.21486 1.23141 1.24059 1.25558 Alpha virt. eigenvalues -- 1.28315 1.29226 1.30705 1.31511 1.32713 Alpha virt. eigenvalues -- 1.33977 1.34683 1.37099 1.37766 1.38573 Alpha virt. eigenvalues -- 1.41857 1.43066 1.46765 1.49179 1.54020 Alpha virt. eigenvalues -- 1.55306 1.67609 1.70059 1.73030 1.74931 Alpha virt. eigenvalues -- 1.78155 1.79221 1.82193 1.85589 1.87710 Alpha virt. eigenvalues -- 1.90584 1.91495 1.98265 2.01004 2.01489 Alpha virt. eigenvalues -- 2.06021 2.12332 2.14973 2.16060 2.17860 Alpha virt. eigenvalues -- 2.19470 2.21072 2.24684 2.25744 2.26545 Alpha virt. eigenvalues -- 2.28108 2.30279 2.32284 2.34599 2.36315 Alpha virt. eigenvalues -- 2.37385 2.38663 2.42956 2.44078 2.45897 Alpha virt. eigenvalues -- 2.47965 2.52467 2.55619 2.60603 2.64412 Alpha virt. eigenvalues -- 2.65446 2.66945 2.70116 2.70973 2.76095 Alpha virt. eigenvalues -- 2.77553 2.79430 2.80873 2.82120 2.83801 Alpha virt. eigenvalues -- 2.87206 2.89080 2.90913 2.93870 2.98876 Alpha virt. eigenvalues -- 3.00054 3.09542 3.15158 3.18420 3.19992 Alpha virt. eigenvalues -- 3.22798 3.23357 3.27032 3.29466 3.32365 Alpha virt. eigenvalues -- 3.34983 3.36214 3.41644 3.41838 3.43268 Alpha virt. eigenvalues -- 3.45542 3.47239 3.47391 3.50117 3.52560 Alpha virt. eigenvalues -- 3.53136 3.55323 3.56102 3.57803 3.58099 Alpha virt. eigenvalues -- 3.60141 3.62107 3.63788 3.66657 3.67408 Alpha virt. eigenvalues -- 3.70591 3.73601 3.75180 3.75462 3.79455 Alpha virt. eigenvalues -- 3.83032 3.85915 3.94263 4.00668 4.05378 Alpha virt. eigenvalues -- 4.11939 4.18573 4.19891 4.21455 4.24454 Alpha virt. eigenvalues -- 4.25512 4.26988 4.29474 4.39936 4.45188 Alpha virt. eigenvalues -- 4.49811 4.51396 4.80025 23.78159 23.84183 Alpha virt. eigenvalues -- 23.90351 23.92564 23.97163 24.00685 24.05219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.591537 -0.078947 -0.052995 0.305830 -0.060396 -0.066530 2 C -0.078947 5.492161 0.000700 -0.208047 0.131798 0.045249 3 C -0.052995 0.000700 5.609743 -0.020991 -0.031418 0.181806 4 C 0.305830 -0.208047 -0.020991 5.535255 0.186761 -0.208339 5 C -0.060396 0.131798 -0.031418 0.186761 5.000602 0.098855 6 C -0.066530 0.045249 0.181806 -0.208339 0.098855 5.438449 7 H -0.057278 -0.001540 0.008799 -0.020057 -0.040206 0.472087 8 H -0.008108 0.010782 0.001033 -0.000106 -0.040635 0.403751 9 C -0.094807 0.055202 -0.047149 -0.125999 0.225740 -0.020198 10 H 0.001795 -0.001915 -0.005934 -0.012644 -0.025583 0.009921 11 H -0.001001 0.001875 0.006824 -0.025422 -0.010953 -0.005830 12 H -0.003667 0.001382 -0.001369 0.011984 -0.041106 -0.017871 13 H -0.025921 0.024379 -0.021635 -0.066678 0.441898 -0.013131 14 H 0.016389 -0.003182 -0.032480 0.422706 -0.039045 -0.017343 15 H 0.004464 -0.024725 0.450414 -0.060328 0.000228 0.002971 16 H -0.009437 -0.031472 0.449280 -0.062777 -0.004478 0.010908 17 H -0.037740 0.413354 -0.025776 0.001016 0.001162 0.013304 18 H -0.052805 0.475478 -0.074692 0.003793 0.012454 -0.008774 19 H 0.448154 -0.048146 0.010150 0.013981 -0.000002 -0.055354 20 H 0.474388 -0.054364 -0.014244 0.002427 0.001200 -0.056844 7 8 9 10 11 12 1 C -0.057278 -0.008108 -0.094807 0.001795 -0.001001 -0.003667 2 C -0.001540 0.010782 0.055202 -0.001915 0.001875 0.001382 3 C 0.008799 0.001033 -0.047149 -0.005934 0.006824 -0.001369 4 C -0.020057 -0.000106 -0.125999 -0.012644 -0.025422 0.011984 5 C -0.040206 -0.040635 0.225740 -0.025583 -0.010953 -0.041106 6 C 0.472087 0.403751 -0.020198 0.009921 -0.005830 -0.017871 7 H 0.474942 -0.026907 0.004272 -0.000340 0.001973 0.000104 8 H -0.026907 0.504095 -0.014339 0.000103 -0.000518 0.005444 9 C 0.004272 -0.014339 5.367818 0.409795 0.403927 0.424480 10 H -0.000340 0.000103 0.409795 0.511806 -0.025817 -0.023266 11 H 0.001973 -0.000518 0.403927 -0.025817 0.520554 -0.027572 12 H 0.000104 0.005444 0.424480 -0.023266 -0.027572 0.521343 13 H 0.003092 -0.005512 0.002149 -0.003742 0.005347 -0.005200 14 H -0.001755 0.000080 -0.001328 0.000238 0.004022 -0.000247 15 H 0.000017 0.000055 -0.001586 0.000012 0.000001 0.000011 16 H -0.000289 -0.000160 0.004469 0.000073 -0.000021 -0.000021 17 H -0.000119 -0.000246 -0.000271 0.000000 -0.000003 -0.000002 18 H 0.000441 -0.000223 0.002488 0.000004 -0.000042 -0.000001 19 H -0.005172 -0.001705 -0.003020 0.000005 0.000006 -0.000028 20 H 0.004766 -0.005856 0.002324 -0.000023 -0.000011 0.000047 13 14 15 16 17 18 1 C -0.025921 0.016389 0.004464 -0.009437 -0.037740 -0.052805 2 C 0.024379 -0.003182 -0.024725 -0.031472 0.413354 0.475478 3 C -0.021635 -0.032480 0.450414 0.449280 -0.025776 -0.074692 4 C -0.066678 0.422706 -0.060328 -0.062777 0.001016 0.003793 5 C 0.441898 -0.039045 0.000228 -0.004478 0.001162 0.012454 6 C -0.013131 -0.017343 0.002971 0.010908 0.013304 -0.008774 7 H 0.003092 -0.001755 0.000017 -0.000289 -0.000119 0.000441 8 H -0.005512 0.000080 0.000055 -0.000160 -0.000246 -0.000223 9 C 0.002149 -0.001328 -0.001586 0.004469 -0.000271 0.002488 10 H -0.003742 0.000238 0.000012 0.000073 0.000000 0.000004 11 H 0.005347 0.004022 0.000001 -0.000021 -0.000003 -0.000042 12 H -0.005200 -0.000247 0.000011 -0.000021 -0.000002 -0.000001 13 H 0.503378 0.004047 0.000033 0.000604 -0.000193 -0.000293 14 H 0.004047 0.457846 -0.004891 0.003823 -0.000120 -0.000741 15 H 0.000033 -0.004891 0.498653 -0.030479 -0.003199 -0.004853 16 H 0.000604 0.003823 -0.030479 0.497688 -0.005883 0.004363 17 H -0.000193 -0.000120 -0.003199 -0.005883 0.527916 -0.028985 18 H -0.000293 -0.000741 -0.004853 0.004363 -0.028985 0.513022 19 H 0.000193 0.000045 -0.000134 0.000051 -0.000866 -0.006333 20 H -0.000098 -0.000382 0.000031 -0.000394 -0.005814 0.005183 19 20 1 C 0.448154 0.474388 2 C -0.048146 -0.054364 3 C 0.010150 -0.014244 4 C 0.013981 0.002427 5 C -0.000002 0.001200 6 C -0.055354 -0.056844 7 H -0.005172 0.004766 8 H -0.001705 -0.005856 9 C -0.003020 0.002324 10 H 0.000005 -0.000023 11 H 0.000006 -0.000011 12 H -0.000028 0.000047 13 H 0.000193 -0.000098 14 H 0.000045 -0.000382 15 H -0.000134 0.000031 16 H 0.000051 -0.000394 17 H -0.000866 -0.005814 18 H -0.006333 0.005183 19 H 0.517496 -0.031694 20 H -0.031694 0.524337 Mulliken charges: 1 1 C -0.292924 2 C -0.200023 3 C -0.390065 4 C 0.327634 5 C 0.193122 6 C -0.207087 7 H 0.183171 8 H 0.178973 9 C -0.593966 10 H 0.165512 11 H 0.152661 12 H 0.155554 13 H 0.157284 14 H 0.192319 15 H 0.173303 16 H 0.174152 17 H 0.152464 18 H 0.160518 19 H 0.162372 20 H 0.155024 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024472 2 C 0.112959 3 C -0.042610 4 C 0.519954 5 C 0.350406 6 C 0.155057 9 C -0.120238 Electronic spatial extent (au): = 819.6030 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0469 Y= -1.0148 Z= 0.4442 Tot= 1.1088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7093 YY= -35.1661 ZZ= -38.9554 XY= -0.8247 XZ= 0.0242 YZ= -0.8767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9010 YY= 0.4441 ZZ= -3.3451 XY= -0.8247 XZ= 0.0242 YZ= -0.8767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6842 YYY= -1.8177 ZZZ= 0.8197 XYY= 2.3507 XXY= -1.6533 XXZ= -1.2560 XZZ= -0.0181 YZZ= -1.8490 YYZ= 1.8740 XYZ= 1.1494 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.3279 YYYY= -275.8162 ZZZZ= -95.5694 XXXY= -2.1406 XXXZ= 1.7921 YYYX= -6.0386 YYYZ= -4.2998 ZZZX= -2.5057 ZZZY= -1.1819 XXYY= -149.6996 XXZZ= -127.2667 YYZZ= -64.2612 XXYZ= 0.0029 YYXZ= 2.6285 ZZXY= 0.0947 N-N= 3.172963945618D+02 E-N=-1.258395147033D+03 KE= 2.728850493448D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107370 -0.000091694 -0.000288762 2 6 0.000391623 0.000125878 0.000576389 3 6 0.000014558 -0.000079790 -0.001307457 4 6 -0.000814608 -0.000865406 -0.002149250 5 6 -0.001256585 0.001384523 0.002381822 6 6 -0.000598906 -0.000797703 -0.000761679 7 1 0.000897044 0.002705864 -0.000116164 8 1 -0.000006391 0.000530040 0.002856394 9 6 -0.000123961 -0.000360273 0.000299325 10 1 -0.002360256 0.000136714 -0.000001893 11 1 0.000430206 0.002543469 -0.000263156 12 1 -0.000493706 0.000416399 0.002232384 13 1 -0.000533616 -0.002999965 0.000732052 14 1 0.000489213 0.002872669 -0.000703462 15 1 -0.000026084 -0.000599349 -0.003011421 16 1 -0.001066184 -0.002534627 0.000037446 17 1 0.001398242 -0.001696837 -0.001344780 18 1 0.001682844 0.001774508 -0.001271910 19 1 0.002217725 -0.000228758 0.000935784 20 1 -0.000348527 -0.002235660 0.001168336 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011421 RMS 0.001390416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005870842 RMS 0.001378009 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00462 0.00584 0.00698 0.01560 0.01790 Eigenvalues --- 0.02737 0.03075 0.03578 0.04237 0.04524 Eigenvalues --- 0.04665 0.05012 0.05181 0.05519 0.05638 Eigenvalues --- 0.05756 0.06361 0.06874 0.07505 0.07649 Eigenvalues --- 0.08078 0.08150 0.08313 0.08546 0.09584 Eigenvalues --- 0.11899 0.12311 0.14909 0.15520 0.16000 Eigenvalues --- 0.16000 0.16000 0.17137 0.18152 0.21442 Eigenvalues --- 0.23520 0.28774 0.29331 0.30081 0.33891 Eigenvalues --- 0.34127 0.34202 0.34257 0.34264 0.34314 Eigenvalues --- 0.34319 0.34379 0.34423 0.34433 0.34436 Eigenvalues --- 0.34476 0.34490 0.35913 0.40523 RFO step: Lambda=-7.38658165D-04 EMin= 4.61873386D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01033228 RMS(Int)= 0.00001965 Iteration 2 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88504 -0.00344 0.00000 -0.01020 -0.01020 2.87483 R2 2.87149 -0.00377 0.00000 -0.01173 -0.01173 2.85976 R3 2.07514 -0.00235 0.00000 -0.00693 -0.00693 2.06821 R4 2.07117 -0.00249 0.00000 -0.00727 -0.00727 2.06390 R5 3.02212 -0.00337 0.00000 -0.01411 -0.01411 3.00801 R6 2.06623 -0.00252 0.00000 -0.00729 -0.00729 2.05894 R7 2.06886 -0.00267 0.00000 -0.00779 -0.00779 2.06107 R8 2.75587 -0.00462 0.00000 -0.01307 -0.01307 2.74280 R9 2.06511 -0.00287 0.00000 -0.00831 -0.00831 2.05679 R10 2.06695 -0.00270 0.00000 -0.00783 -0.00783 2.05913 R11 2.68406 -0.00587 0.00000 -0.01481 -0.01481 2.66926 R12 2.06600 -0.00292 0.00000 -0.00846 -0.00846 2.05755 R13 3.20905 -0.00263 0.00000 -0.01433 -0.01433 3.19472 R14 2.87803 -0.00434 0.00000 -0.01439 -0.01439 2.86364 R15 2.06535 -0.00312 0.00000 -0.00904 -0.00904 2.05631 R16 2.06795 -0.00279 0.00000 -0.00811 -0.00811 2.05984 R17 2.06990 -0.00283 0.00000 -0.00825 -0.00825 2.06166 R18 2.06803 -0.00224 0.00000 -0.00653 -0.00653 2.06151 R19 2.06899 -0.00253 0.00000 -0.00736 -0.00736 2.06163 R20 2.06605 -0.00217 0.00000 -0.00630 -0.00630 2.05975 A1 1.93289 -0.00046 0.00000 -0.00140 -0.00140 1.93149 A2 1.91316 0.00030 0.00000 0.00012 0.00012 1.91328 A3 1.93525 -0.00012 0.00000 -0.00134 -0.00135 1.93390 A4 1.89023 -0.00004 0.00000 -0.00190 -0.00190 1.88832 A5 1.92671 0.00014 0.00000 -0.00062 -0.00063 1.92608 A6 1.86376 0.00021 0.00000 0.00538 0.00538 1.86914 A7 1.89369 -0.00021 0.00000 0.00020 0.00019 1.89389 A8 1.97712 -0.00009 0.00000 -0.00148 -0.00148 1.97565 A9 1.94020 -0.00003 0.00000 -0.00216 -0.00217 1.93803 A10 1.86489 0.00011 0.00000 0.00004 0.00004 1.86493 A11 1.90375 -0.00007 0.00000 -0.00254 -0.00254 1.90121 A12 1.88175 0.00030 0.00000 0.00591 0.00591 1.88767 A13 1.81258 0.00063 0.00000 0.00071 0.00070 1.81329 A14 1.90126 -0.00010 0.00000 0.00053 0.00052 1.90178 A15 1.88712 -0.00018 0.00000 0.00018 0.00018 1.88730 A16 1.96423 -0.00071 0.00000 -0.00748 -0.00747 1.95675 A17 1.95822 -0.00018 0.00000 -0.00112 -0.00112 1.95710 A18 1.93427 0.00055 0.00000 0.00703 0.00703 1.94130 A19 2.14731 -0.00052 0.00000 -0.00529 -0.00530 2.14201 A20 2.06229 -0.00002 0.00000 0.00208 0.00205 2.06433 A21 2.04788 0.00059 0.00000 0.00584 0.00582 2.05370 A22 1.57937 0.00047 0.00000 -0.00015 -0.00016 1.57921 A23 2.09258 -0.00080 0.00000 -0.00516 -0.00516 2.08742 A24 1.99031 0.00046 0.00000 0.00379 0.00379 1.99411 A25 1.93072 -0.00017 0.00000 -0.00087 -0.00087 1.92985 A26 1.80807 -0.00000 0.00000 0.00204 0.00204 1.81011 A27 1.99172 0.00017 0.00000 0.00086 0.00087 1.99258 A28 1.96512 -0.00050 0.00000 -0.00244 -0.00245 1.96267 A29 1.97002 0.00013 0.00000 -0.00098 -0.00098 1.96904 A30 1.99463 -0.00010 0.00000 -0.00063 -0.00064 1.99399 A31 1.91636 0.00009 0.00000 -0.00013 -0.00014 1.91623 A32 1.72003 0.00013 0.00000 -0.00224 -0.00224 1.71779 A33 1.88084 0.00027 0.00000 0.00665 0.00665 1.88749 A34 1.91664 -0.00069 0.00000 -0.00427 -0.00428 1.91236 A35 1.95271 -0.00050 0.00000 -0.00352 -0.00353 1.94918 A36 1.92754 -0.00087 0.00000 -0.00497 -0.00497 1.92257 A37 1.89141 0.00053 0.00000 0.00252 0.00250 1.89391 A38 1.88092 0.00088 0.00000 0.00630 0.00629 1.88721 A39 1.89279 0.00073 0.00000 0.00455 0.00454 1.89733 D1 0.91799 -0.00010 0.00000 -0.00225 -0.00224 0.91575 D2 2.98572 -0.00016 0.00000 -0.00297 -0.00297 2.98275 D3 -1.17539 0.00015 0.00000 0.00207 0.00207 -1.17332 D4 3.00259 -0.00024 0.00000 -0.00540 -0.00540 2.99720 D5 -1.21287 -0.00030 0.00000 -0.00612 -0.00612 -1.21899 D6 0.90921 0.00000 0.00000 -0.00108 -0.00108 0.90813 D7 -1.22718 0.00013 0.00000 0.00047 0.00047 -1.22671 D8 0.84055 0.00007 0.00000 -0.00025 -0.00025 0.84030 D9 2.96262 0.00037 0.00000 0.00479 0.00479 2.96741 D10 -1.08605 0.00023 0.00000 -0.00008 -0.00008 -1.08613 D11 1.09582 0.00006 0.00000 -0.00302 -0.00301 1.09281 D12 -3.02985 0.00045 0.00000 0.00472 0.00473 -3.02513 D13 3.09879 0.00017 0.00000 0.00182 0.00182 3.10062 D14 -1.00252 -0.00000 0.00000 -0.00111 -0.00111 -1.00363 D15 1.15500 0.00039 0.00000 0.00662 0.00662 1.16162 D16 1.06406 -0.00014 0.00000 -0.00319 -0.00319 1.06087 D17 -3.03725 -0.00031 0.00000 -0.00613 -0.00613 -3.04338 D18 -0.87974 0.00008 0.00000 0.00161 0.00161 -0.87813 D19 -0.87487 -0.00017 0.00000 0.00000 0.00000 -0.87487 D20 -2.97161 0.00036 0.00000 0.00806 0.00806 -2.96355 D21 1.20819 -0.00014 0.00000 -0.00084 -0.00085 1.20735 D22 -3.01233 -0.00001 0.00000 0.00164 0.00164 -3.01069 D23 1.17412 0.00052 0.00000 0.00969 0.00970 1.18381 D24 -0.92926 0.00002 0.00000 0.00079 0.00079 -0.92847 D25 1.24111 -0.00038 0.00000 -0.00403 -0.00403 1.23707 D26 -0.85563 0.00015 0.00000 0.00402 0.00402 -0.85161 D27 -2.95901 -0.00035 0.00000 -0.00488 -0.00488 -2.96389 D28 1.32482 0.00022 0.00000 0.00313 0.00312 1.32795 D29 -1.56837 -0.00010 0.00000 -0.01024 -0.01024 -1.57861 D30 -2.90483 0.00013 0.00000 0.00048 0.00047 -2.90435 D31 0.48516 -0.00019 0.00000 -0.01289 -0.01289 0.47227 D32 -0.70901 0.00015 0.00000 0.00305 0.00304 -0.70597 D33 2.68098 -0.00017 0.00000 -0.01032 -0.01032 2.67066 D34 -1.31962 -0.00019 0.00000 -0.00587 -0.00587 -1.32550 D35 2.96899 -0.00007 0.00000 -0.00337 -0.00338 2.96561 D36 0.51545 0.00008 0.00000 -0.00320 -0.00320 0.51225 D37 1.57549 0.00006 0.00000 0.00691 0.00692 1.58241 D38 -0.41908 0.00018 0.00000 0.00941 0.00942 -0.40967 D39 -2.87262 0.00033 0.00000 0.00958 0.00959 -2.86303 D40 1.08604 0.00059 0.00000 0.00630 0.00631 1.09235 D41 -1.12485 0.00073 0.00000 0.00956 0.00956 -1.11529 D42 -3.08766 0.00035 0.00000 0.00325 0.00325 -3.08441 D43 -3.06090 -0.00012 0.00000 0.00037 0.00037 -3.06053 D44 1.01139 0.00002 0.00000 0.00362 0.00362 1.01501 D45 -0.95141 -0.00037 0.00000 -0.00269 -0.00269 -0.95410 D46 -0.91947 -0.00001 0.00000 0.00217 0.00217 -0.91730 D47 -3.13036 0.00013 0.00000 0.00542 0.00542 -3.12494 D48 1.19002 -0.00025 0.00000 -0.00089 -0.00089 1.18913 D49 -1.36317 0.00011 0.00000 -0.00026 -0.00026 -1.36343 D50 0.73783 -0.00001 0.00000 -0.00228 -0.00228 0.73555 D51 2.84803 -0.00001 0.00000 -0.00230 -0.00230 2.84573 D52 3.12031 0.00005 0.00000 0.00320 0.00320 3.12350 D53 -1.06188 -0.00006 0.00000 0.00118 0.00118 -1.06070 D54 1.04832 -0.00006 0.00000 0.00116 0.00115 1.04948 D55 1.08986 0.00007 0.00000 0.00065 0.00065 1.09051 D56 -3.09233 -0.00005 0.00000 -0.00137 -0.00137 -3.09370 D57 -0.98213 -0.00005 0.00000 -0.00140 -0.00140 -0.98352 Item Value Threshold Converged? Maximum Force 0.005871 0.000450 NO RMS Force 0.001378 0.000300 NO Maximum Displacement 0.029277 0.001800 NO RMS Displacement 0.010344 0.001200 NO Predicted change in Energy=-3.707732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005391 -0.003149 -0.000384 2 6 0 0.007445 -0.002103 1.520911 3 6 0 1.517531 -0.005916 2.024261 4 6 0 2.130816 -1.089447 1.278286 5 6 0 2.486067 -0.973530 -0.083897 6 6 0 0.864158 -1.128762 -0.534849 7 1 0 0.494667 -2.114017 -0.250429 8 1 0 0.997365 -1.115386 -1.617586 9 6 0 3.325196 -2.055429 -0.733286 10 1 0 4.370078 -1.929032 -0.446381 11 1 0 3.001227 -3.052456 -0.431313 12 1 0 3.260077 -1.980459 -1.818725 13 1 0 2.744436 0.036985 -0.394033 14 1 0 2.120920 -2.086739 1.715107 15 1 0 1.532233 -0.187512 3.097312 16 1 0 1.958345 0.960582 1.781600 17 1 0 -0.466338 0.880187 1.950094 18 1 0 -0.498734 -0.884709 1.913792 19 1 0 -1.015669 -0.148930 -0.366449 20 1 0 0.351923 0.956740 -0.389428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521296 0.000000 3 C 2.527006 1.591771 0.000000 4 C 2.707853 2.397892 1.451426 0.000000 5 C 2.665026 3.108479 2.513696 1.412509 0.000000 6 C 1.513320 2.495889 2.869969 2.212108 1.690574 7 H 2.181210 2.799145 3.265663 2.462457 2.300895 8 H 2.199188 3.474119 3.842466 3.109897 2.142092 9 C 3.971158 4.506109 3.882296 2.531024 1.515371 10 H 4.791495 5.159056 4.235502 2.948503 2.143333 11 H 4.296394 4.698782 4.184806 2.744766 2.169797 12 H 4.220082 5.064254 4.658737 3.414763 2.150029 13 H 2.767478 3.340607 2.712063 2.107613 1.088155 14 H 3.429244 2.974928 2.188488 1.088807 2.146854 15 H 3.458461 2.200999 1.088408 2.116754 3.412875 16 H 2.813942 2.191057 1.089642 2.117945 2.738495 17 H 2.192527 1.089543 2.174032 3.328062 4.036097 18 H 2.166877 1.090672 2.202227 2.712991 3.592726 19 H 1.094449 2.151847 3.486122 3.672886 3.608594 20 H 1.092166 2.165050 2.848025 3.183177 2.893763 6 7 8 9 10 6 C 0.000000 7 H 1.090022 0.000000 8 H 1.090983 1.766094 0.000000 9 C 2.637195 2.872016 2.661666 0.000000 10 H 3.597184 3.884768 3.661821 1.090902 0.000000 11 H 2.877218 2.682578 3.029017 1.090966 1.770893 12 H 2.848535 3.181962 2.430776 1.089972 1.765807 13 H 2.216808 3.115910 2.424314 2.197856 2.551603 14 H 2.749449 2.551230 3.648663 2.728715 3.123398 15 H 3.811150 3.999417 4.835008 4.623560 4.862512 16 H 3.305833 3.965432 4.097266 4.158034 4.373811 17 H 3.461363 3.838110 4.342013 5.494915 6.084877 18 H 2.812984 2.679906 3.842155 4.795836 5.510568 19 H 2.126541 2.481157 2.559626 4.755251 5.672867 20 H 2.152406 3.077214 2.493727 4.246381 4.947372 11 12 13 14 15 11 H 0.000000 12 H 1.772313 0.000000 13 H 3.100319 2.523037 0.000000 14 H 2.512900 3.714423 3.057360 0.000000 15 H 4.776719 5.510674 3.702611 2.421592 0.000000 16 H 4.699899 4.827687 2.490853 3.052378 1.797440 17 H 5.758540 6.022745 4.063864 3.943573 2.539759 18 H 4.737971 5.409344 4.085796 2.889107 2.451862 19 H 4.956825 4.872946 3.764799 4.233930 4.300108 20 H 4.805644 4.373487 2.563218 4.101364 3.854842 16 17 18 19 20 16 H 0.000000 17 H 2.431860 0.000000 18 H 3.075680 1.765566 0.000000 19 H 3.832739 2.593688 2.451140 0.000000 20 H 2.700735 2.479673 3.069100 1.758790 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195908 1.210273 -0.227998 2 6 0 1.947005 -0.033856 0.221823 3 6 0 1.111774 -1.315314 -0.218617 4 6 0 -0.229580 -1.039209 0.262188 5 6 0 -1.100535 -0.133163 -0.382562 6 6 0 -0.237510 1.172876 0.255788 7 1 0 -0.316841 1.171696 1.342919 8 1 0 -0.861644 1.980476 -0.129547 9 6 0 -2.555187 -0.066158 0.036779 10 1 0 -3.099975 -0.905085 -0.398509 11 1 0 -2.664254 -0.107696 1.121484 12 1 0 -3.008225 0.856806 -0.325068 13 1 0 -0.941855 -0.047399 -1.455663 14 1 0 -0.497193 -1.371920 1.263780 15 1 0 1.542361 -2.197126 0.252165 16 1 0 1.151406 -1.389009 -1.305041 17 1 0 2.932773 -0.127804 -0.232643 18 1 0 2.069750 -0.046777 1.305489 19 1 0 1.674954 2.100507 0.191309 20 1 0 1.227492 1.310636 -1.315084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7016291 2.1206802 1.6272096 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.8130834485 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.195908 1.210273 -0.227998 2 C 2 1.9255 1.100 1.947005 -0.033856 0.221823 3 C 3 1.9255 1.100 1.111774 -1.315314 -0.218617 4 C 4 1.9255 1.100 -0.229580 -1.039209 0.262188 5 C 5 1.9255 1.100 -1.100535 -0.133163 -0.382562 6 C 6 1.9255 1.100 -0.237510 1.172876 0.255788 7 H 7 1.4430 1.100 -0.316841 1.171696 1.342919 8 H 8 1.4430 1.100 -0.861644 1.980476 -0.129547 9 C 9 1.9255 1.100 -2.555187 -0.066158 0.036779 10 H 10 1.4430 1.100 -3.099975 -0.905085 -0.398509 11 H 11 1.4430 1.100 -2.664254 -0.107696 1.121484 12 H 12 1.4430 1.100 -3.008225 0.856806 -0.325068 13 H 13 1.4430 1.100 -0.941855 -0.047399 -1.455663 14 H 14 1.4430 1.100 -0.497193 -1.371920 1.263780 15 H 15 1.4430 1.100 1.542361 -2.197126 0.252165 16 H 16 1.4430 1.100 1.151406 -1.389009 -1.305041 17 H 17 1.4430 1.100 2.932773 -0.127804 -0.232643 18 H 18 1.4430 1.100 2.069750 -0.046777 1.305489 19 H 19 1.4430 1.100 1.674954 2.100507 0.191309 20 H 20 1.4430 1.100 1.227492 1.310636 -1.315084 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.28D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557319/Gau-13225.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000438 0.000002 0.000782 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5787963. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1375. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1356 524. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1366. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1364 170. Error on total polarization charges = 0.00937 SCF Done: E(RB3LYP) = -274.436777573 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301075 0.000091239 -0.000302401 2 6 0.000143405 0.000369983 0.000705504 3 6 -0.000415103 0.000112857 0.000139478 4 6 0.000594062 -0.000123499 -0.000066266 5 6 -0.000436020 0.000288491 0.000387546 6 6 0.000265098 -0.000242635 -0.000222422 7 1 -0.000184591 0.000050686 -0.000086659 8 1 -0.000027800 -0.000063560 0.000042170 9 6 0.000332832 -0.000214656 -0.000569484 10 1 -0.000004884 -0.000102675 -0.000039392 11 1 0.000093787 -0.000012031 -0.000040705 12 1 0.000137472 -0.000166146 -0.000014668 13 1 0.000106080 -0.000034615 -0.000051503 14 1 0.000041259 0.000051003 0.000053884 15 1 -0.000141779 0.000028287 0.000102158 16 1 0.000072613 -0.000051446 0.000013150 17 1 -0.000103131 -0.000046336 -0.000064653 18 1 -0.000092303 0.000007094 -0.000033737 19 1 -0.000013379 0.000033219 0.000058736 20 1 -0.000066542 0.000024736 -0.000010738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705504 RMS 0.000213091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000945597 RMS 0.000149149 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.46D-04 DEPred=-3.71D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 5.0454D-01 1.8640D-01 Trust test= 9.34D-01 RLast= 6.21D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00583 0.00699 0.01556 0.01790 Eigenvalues --- 0.02745 0.03093 0.03585 0.04257 0.04563 Eigenvalues --- 0.04690 0.05027 0.05211 0.05561 0.05648 Eigenvalues --- 0.05797 0.06345 0.06858 0.07517 0.07630 Eigenvalues --- 0.08054 0.08164 0.08296 0.08515 0.09574 Eigenvalues --- 0.11883 0.12295 0.14958 0.15556 0.15994 Eigenvalues --- 0.16000 0.16124 0.17102 0.18325 0.21425 Eigenvalues --- 0.23380 0.28861 0.29417 0.30873 0.33580 Eigenvalues --- 0.33945 0.34142 0.34224 0.34264 0.34287 Eigenvalues --- 0.34316 0.34355 0.34400 0.34427 0.34434 Eigenvalues --- 0.34468 0.34505 0.36964 0.40933 RFO step: Lambda=-9.84652206D-06 EMin= 4.61879857D-03 Quartic linear search produced a step of -0.06482. Iteration 1 RMS(Cart)= 0.00210844 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87483 0.00046 0.00066 0.00066 0.00132 2.87615 R2 2.85976 0.00052 0.00076 0.00041 0.00117 2.86093 R3 2.06821 -0.00001 0.00045 -0.00058 -0.00013 2.06808 R4 2.06390 0.00001 0.00047 -0.00055 -0.00008 2.06381 R5 3.00801 0.00001 0.00091 -0.00085 0.00007 3.00808 R6 2.05894 -0.00002 0.00047 -0.00063 -0.00015 2.05878 R7 2.06107 0.00003 0.00050 -0.00054 -0.00004 2.06103 R8 2.74280 0.00062 0.00085 0.00073 0.00157 2.74437 R9 2.05679 0.00010 0.00054 -0.00040 0.00014 2.05694 R10 2.05913 -0.00002 0.00051 -0.00068 -0.00017 2.05895 R11 2.66926 0.00033 0.00096 -0.00041 0.00055 2.66980 R12 2.05755 -0.00002 0.00055 -0.00073 -0.00018 2.05736 R13 3.19472 0.00033 0.00093 0.00025 0.00118 3.19590 R14 2.86364 0.00095 0.00093 0.00180 0.00274 2.86637 R15 2.05631 0.00001 0.00059 -0.00069 -0.00011 2.05621 R16 2.05984 -0.00001 0.00053 -0.00066 -0.00014 2.05970 R17 2.06166 -0.00004 0.00053 -0.00077 -0.00023 2.06142 R18 2.06151 -0.00002 0.00042 -0.00058 -0.00015 2.06135 R19 2.06163 -0.00003 0.00048 -0.00066 -0.00018 2.06144 R20 2.05975 -0.00001 0.00041 -0.00052 -0.00011 2.05964 A1 1.93149 0.00009 0.00009 0.00052 0.00061 1.93209 A2 1.91328 -0.00005 -0.00001 -0.00054 -0.00054 1.91273 A3 1.93390 -0.00004 0.00009 -0.00027 -0.00018 1.93372 A4 1.88832 0.00002 0.00012 0.00017 0.00030 1.88862 A5 1.92608 -0.00002 0.00004 0.00009 0.00013 1.92621 A6 1.86914 -0.00000 -0.00035 0.00001 -0.00033 1.86880 A7 1.89389 -0.00010 -0.00001 0.00071 0.00070 1.89459 A8 1.97565 -0.00000 0.00010 -0.00060 -0.00050 1.97514 A9 1.93803 -0.00004 0.00014 -0.00113 -0.00099 1.93704 A10 1.86493 0.00013 -0.00000 0.00118 0.00118 1.86611 A11 1.90121 0.00006 0.00016 0.00006 0.00023 1.90144 A12 1.88767 -0.00004 -0.00038 -0.00013 -0.00051 1.88715 A13 1.81329 0.00018 -0.00005 0.00242 0.00237 1.81565 A14 1.90178 -0.00014 -0.00003 -0.00119 -0.00122 1.90056 A15 1.88730 -0.00000 -0.00001 -0.00020 -0.00021 1.88709 A16 1.95675 0.00008 0.00048 0.00001 0.00049 1.95725 A17 1.95710 -0.00014 0.00007 -0.00117 -0.00110 1.95600 A18 1.94130 0.00003 -0.00046 0.00024 -0.00022 1.94108 A19 2.14201 0.00007 0.00034 0.00023 0.00057 2.14258 A20 2.06433 -0.00009 -0.00013 -0.00058 -0.00071 2.06362 A21 2.05370 0.00001 -0.00038 0.00027 -0.00011 2.05359 A22 1.57921 -0.00005 0.00001 0.00076 0.00077 1.57999 A23 2.08742 0.00014 0.00033 0.00100 0.00133 2.08875 A24 1.99411 -0.00002 -0.00025 -0.00013 -0.00038 1.99373 A25 1.92985 0.00009 0.00006 0.00034 0.00040 1.93025 A26 1.81011 -0.00001 -0.00013 0.00002 -0.00012 1.81000 A27 1.99258 -0.00013 -0.00006 -0.00149 -0.00155 1.99103 A28 1.96267 0.00002 0.00016 0.00021 0.00037 1.96304 A29 1.96904 -0.00011 0.00006 -0.00105 -0.00098 1.96806 A30 1.99399 0.00002 0.00004 -0.00006 -0.00002 1.99397 A31 1.91623 0.00013 0.00001 0.00150 0.00151 1.91774 A32 1.71779 -0.00002 0.00015 -0.00018 -0.00004 1.71775 A33 1.88749 -0.00002 -0.00043 -0.00023 -0.00066 1.88683 A34 1.91236 0.00007 0.00028 -0.00010 0.00018 1.91254 A35 1.94918 0.00006 0.00023 -0.00005 0.00018 1.94936 A36 1.92257 0.00029 0.00032 0.00152 0.00184 1.92441 A37 1.89391 -0.00011 -0.00016 -0.00091 -0.00107 1.89284 A38 1.88721 -0.00015 -0.00041 -0.00021 -0.00062 1.88659 A39 1.89733 -0.00016 -0.00029 -0.00029 -0.00059 1.89674 D1 0.91575 -0.00007 0.00015 -0.00303 -0.00289 0.91286 D2 2.98275 0.00003 0.00019 -0.00144 -0.00125 2.98150 D3 -1.17332 -0.00005 -0.00013 -0.00288 -0.00301 -1.17633 D4 2.99720 -0.00001 0.00035 -0.00283 -0.00249 2.99471 D5 -1.21899 0.00008 0.00040 -0.00124 -0.00085 -1.21984 D6 0.90813 -0.00000 0.00007 -0.00268 -0.00261 0.90551 D7 -1.22671 -0.00008 -0.00003 -0.00331 -0.00334 -1.23005 D8 0.84030 0.00002 0.00002 -0.00172 -0.00171 0.83859 D9 2.96741 -0.00006 -0.00031 -0.00316 -0.00347 2.96394 D10 -1.08613 -0.00001 0.00000 0.00088 0.00088 -1.08525 D11 1.09281 0.00009 0.00020 0.00224 0.00243 1.09524 D12 -3.02513 -0.00002 -0.00031 0.00101 0.00071 -3.02442 D13 3.10062 -0.00002 -0.00012 0.00111 0.00100 3.10162 D14 -1.00363 0.00009 0.00007 0.00247 0.00255 -1.00108 D15 1.16162 -0.00002 -0.00043 0.00125 0.00082 1.16244 D16 1.06087 -0.00002 0.00021 0.00095 0.00115 1.06202 D17 -3.04338 0.00009 0.00040 0.00231 0.00270 -3.04067 D18 -0.87813 -0.00002 -0.00010 0.00108 0.00098 -0.87715 D19 -0.87487 0.00012 -0.00000 0.00346 0.00347 -0.87140 D20 -2.96355 -0.00000 -0.00052 0.00273 0.00221 -2.96134 D21 1.20735 0.00005 0.00005 0.00326 0.00332 1.21067 D22 -3.01069 0.00010 -0.00011 0.00308 0.00297 -3.00772 D23 1.18381 -0.00002 -0.00063 0.00234 0.00172 1.18553 D24 -0.92847 0.00003 -0.00005 0.00288 0.00282 -0.92565 D25 1.23707 0.00004 0.00026 0.00256 0.00282 1.23990 D26 -0.85161 -0.00008 -0.00026 0.00183 0.00157 -0.85004 D27 -2.96389 -0.00003 0.00032 0.00236 0.00268 -2.96122 D28 1.32795 -0.00007 -0.00020 -0.00370 -0.00391 1.32404 D29 -1.57861 0.00000 0.00066 -0.00332 -0.00266 -1.58127 D30 -2.90435 -0.00009 -0.00003 -0.00369 -0.00372 -2.90808 D31 0.47227 -0.00002 0.00084 -0.00331 -0.00248 0.46980 D32 -0.70597 -0.00010 -0.00020 -0.00430 -0.00450 -0.71046 D33 2.67066 -0.00003 0.00067 -0.00392 -0.00325 2.66741 D34 -1.32550 0.00016 0.00038 0.00202 0.00240 -1.32309 D35 2.96561 0.00005 0.00022 0.00088 0.00110 2.96671 D36 0.51225 0.00012 0.00021 0.00238 0.00259 0.51483 D37 1.58241 0.00007 -0.00045 0.00154 0.00109 1.58350 D38 -0.40967 -0.00003 -0.00061 0.00039 -0.00022 -0.40989 D39 -2.86303 0.00003 -0.00062 0.00189 0.00127 -2.86176 D40 1.09235 -0.00006 -0.00041 0.00058 0.00017 1.09252 D41 -1.11529 -0.00004 -0.00062 0.00063 0.00001 -1.11528 D42 -3.08441 -0.00004 -0.00021 0.00050 0.00028 -3.08412 D43 -3.06053 0.00009 -0.00002 0.00210 0.00208 -3.05846 D44 1.01501 0.00011 -0.00023 0.00215 0.00191 1.01692 D45 -0.95410 0.00011 0.00017 0.00201 0.00219 -0.95192 D46 -0.91730 -0.00003 -0.00014 0.00051 0.00037 -0.91693 D47 -3.12494 -0.00000 -0.00035 0.00056 0.00021 -3.12473 D48 1.18913 -0.00001 0.00006 0.00042 0.00048 1.18961 D49 -1.36343 0.00006 0.00002 0.00232 0.00234 -1.36108 D50 0.73555 -0.00000 0.00015 0.00109 0.00124 0.73679 D51 2.84573 0.00004 0.00015 0.00172 0.00187 2.84761 D52 3.12350 -0.00000 -0.00021 0.00062 0.00041 3.12392 D53 -1.06070 -0.00006 -0.00008 -0.00061 -0.00069 -1.06139 D54 1.04948 -0.00003 -0.00007 0.00002 -0.00006 1.04942 D55 1.09051 0.00004 -0.00004 0.00132 0.00128 1.09179 D56 -3.09370 -0.00002 0.00009 0.00009 0.00018 -3.09352 D57 -0.98352 0.00001 0.00009 0.00072 0.00081 -0.98271 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.007373 0.001800 NO RMS Displacement 0.002108 0.001200 NO Predicted change in Energy=-6.610837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004463 -0.003168 -0.000486 2 6 0 0.006856 0.000197 1.521503 3 6 0 1.516720 -0.006587 2.025600 4 6 0 2.132227 -1.089650 1.279154 5 6 0 2.486322 -0.974283 -0.083677 6 6 0 0.863725 -1.129446 -0.534509 7 1 0 0.492655 -2.114107 -0.250366 8 1 0 0.996831 -1.116725 -1.617141 9 6 0 3.326910 -2.055715 -0.735332 10 1 0 4.371641 -1.929466 -0.448122 11 1 0 3.004233 -3.053365 -0.434384 12 1 0 3.262836 -1.980819 -1.820778 13 1 0 2.744621 0.036131 -0.394001 14 1 0 2.123650 -2.086617 1.716504 15 1 0 1.529245 -0.188901 3.098633 16 1 0 1.958797 0.959658 1.784648 17 1 0 -0.466157 0.883660 1.948911 18 1 0 -0.501718 -0.880807 1.914829 19 1 0 -1.016809 -0.149531 -0.365519 20 1 0 0.350087 0.956458 -0.390865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521995 0.000000 3 C 2.528232 1.591806 0.000000 4 C 2.710222 2.400771 1.452259 0.000000 5 C 2.666385 3.110300 2.515077 1.412799 0.000000 6 C 1.513939 2.497499 2.870779 2.213607 1.691197 7 H 2.181017 2.801036 3.266553 2.465186 2.302540 8 H 2.199631 3.475436 3.843469 3.111011 2.142519 9 C 3.973865 4.510304 3.885673 2.533516 1.516818 10 H 4.794085 5.162787 4.238790 2.950212 2.144673 11 H 4.300069 4.704679 4.188923 2.748233 2.171131 12 H 4.223927 5.069189 4.662739 3.417900 2.152582 13 H 2.768549 3.341527 2.713675 2.107571 1.088098 14 H 3.432167 2.978864 2.188705 1.088710 2.146966 15 H 3.458901 2.200174 1.088483 2.117886 3.414662 16 H 2.816587 2.190864 1.089550 2.117844 2.740264 17 H 2.192738 1.089461 2.174907 3.330785 4.037387 18 H 2.166773 1.090652 2.202413 2.717603 3.595990 19 H 1.094380 2.152013 3.486639 3.674943 3.609927 20 H 1.092123 2.165501 2.850928 3.186149 2.895795 6 7 8 9 10 6 C 0.000000 7 H 1.089948 0.000000 8 H 1.090859 1.765514 0.000000 9 C 2.639240 2.876039 2.662435 0.000000 10 H 3.599024 3.888409 3.662854 1.090821 0.000000 11 H 2.879803 2.687767 3.029712 1.090870 1.770068 12 H 2.852203 3.187140 2.433702 1.089912 1.765296 13 H 2.217224 3.116970 2.424855 2.198042 2.552195 14 H 2.751481 2.555284 3.650151 2.731353 3.124702 15 H 3.811464 3.999591 4.835582 4.627730 4.867058 16 H 3.307873 3.967226 4.099868 4.161070 4.376542 17 H 3.462449 3.839629 4.342650 5.498404 6.088000 18 H 2.815228 2.682886 3.843972 4.802307 5.516598 19 H 2.127251 2.480182 2.560619 4.757961 5.675419 20 H 2.153010 3.077082 2.494017 4.248920 4.950226 11 12 13 14 15 11 H 0.000000 12 H 1.771813 0.000000 13 H 3.100648 2.524347 0.000000 14 H 2.517210 3.717701 3.057105 0.000000 15 H 4.781522 5.515153 3.704898 2.421761 0.000000 16 H 4.703339 4.831772 2.493377 3.051493 1.797292 17 H 5.764015 6.026706 4.064066 3.947614 2.540448 18 H 4.746631 5.416332 4.087810 2.895836 2.450497 19 H 4.960421 4.877167 3.766117 4.236697 4.299336 20 H 4.808853 4.376797 2.565308 4.104489 3.857312 16 17 18 19 20 16 H 0.000000 17 H 2.431699 0.000000 18 H 3.075450 1.765155 0.000000 19 H 3.835069 2.593702 2.449504 0.000000 20 H 2.705701 2.479134 3.068768 1.758482 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196440 1.211079 -0.227729 2 6 0 1.948871 -0.033840 0.220037 3 6 0 1.112730 -1.315746 -0.217494 4 6 0 -0.230193 -1.040627 0.262008 5 6 0 -1.101003 -0.133390 -0.381894 6 6 0 -0.237402 1.172962 0.256685 7 1 0 -0.315360 1.172859 1.343842 8 1 0 -0.861802 1.980533 -0.127927 9 6 0 -2.557562 -0.065467 0.035911 10 1 0 -3.102159 -0.904561 -0.399088 11 1 0 -2.668281 -0.106949 1.120355 12 1 0 -3.011459 0.856896 -0.326211 13 1 0 -0.942505 -0.047380 -1.454945 14 1 0 -0.498235 -1.374589 1.262965 15 1 0 1.544593 -2.196274 0.254694 16 1 0 1.152096 -1.391516 -1.303693 17 1 0 2.933755 -0.126740 -0.236362 18 1 0 2.074426 -0.045812 1.303371 19 1 0 1.675854 2.100607 0.192473 20 1 0 1.227794 1.313104 -1.314624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6988244 2.1175397 1.6247162 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.6593849751 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.196440 1.211079 -0.227729 2 C 2 1.9255 1.100 1.948871 -0.033840 0.220037 3 C 3 1.9255 1.100 1.112730 -1.315746 -0.217494 4 C 4 1.9255 1.100 -0.230193 -1.040627 0.262008 5 C 5 1.9255 1.100 -1.101003 -0.133390 -0.381894 6 C 6 1.9255 1.100 -0.237402 1.172962 0.256685 7 H 7 1.4430 1.100 -0.315360 1.172859 1.343842 8 H 8 1.4430 1.100 -0.861802 1.980533 -0.127927 9 C 9 1.9255 1.100 -2.557562 -0.065467 0.035911 10 H 10 1.4430 1.100 -3.102159 -0.904561 -0.399088 11 H 11 1.4430 1.100 -2.668281 -0.106949 1.120355 12 H 12 1.4430 1.100 -3.011459 0.856896 -0.326211 13 H 13 1.4430 1.100 -0.942505 -0.047380 -1.454945 14 H 14 1.4430 1.100 -0.498235 -1.374589 1.262965 15 H 15 1.4430 1.100 1.544593 -2.196274 0.254694 16 H 16 1.4430 1.100 1.152096 -1.391516 -1.303693 17 H 17 1.4430 1.100 2.933755 -0.126740 -0.236362 18 H 18 1.4430 1.100 2.074426 -0.045812 1.303371 19 H 19 1.4430 1.100 1.675854 2.100607 0.192473 20 H 20 1.4430 1.100 1.227794 1.313104 -1.314624 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.28D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557319/Gau-13225.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000031 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5762988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1323 1. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1028 125. Error on total polarization charges = 0.00937 SCF Done: E(RB3LYP) = -274.436784952 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012754 0.000083329 -0.000086603 2 6 0.000210721 0.000072773 0.000202503 3 6 -0.000357514 0.000004940 -0.000047370 4 6 0.000085837 -0.000143430 -0.000139694 5 6 -0.000153819 0.000039410 0.000077846 6 6 0.000066267 -0.000018947 0.000002598 7 1 -0.000028725 -0.000032578 0.000029394 8 1 0.000016224 -0.000002947 -0.000026762 9 6 0.000033146 -0.000016202 -0.000054002 10 1 0.000031232 0.000010750 0.000020926 11 1 -0.000011520 -0.000047383 0.000014880 12 1 -0.000030660 0.000025109 -0.000000465 13 1 0.000018583 0.000045091 -0.000072793 14 1 0.000087569 -0.000028224 0.000070003 15 1 0.000004813 -0.000021198 0.000024165 16 1 0.000077516 0.000053955 -0.000015287 17 1 -0.000016835 0.000023296 -0.000027432 18 1 -0.000019400 -0.000040334 0.000024003 19 1 -0.000027511 -0.000036074 0.000019644 20 1 0.000001322 0.000028664 -0.000015551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357514 RMS 0.000078689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194667 RMS 0.000035815 Search for a local minimum. Step number 3 out of a maximum of 120 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= -7.38D-06 DEPred=-6.61D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 5.0454D-01 5.2702D-02 Trust test= 1.12D+00 RLast= 1.76D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00461 0.00535 0.00705 0.01461 0.01784 Eigenvalues --- 0.02666 0.03092 0.03551 0.04249 0.04621 Eigenvalues --- 0.04669 0.05011 0.05200 0.05555 0.05650 Eigenvalues --- 0.05794 0.06335 0.06837 0.07468 0.07596 Eigenvalues --- 0.08058 0.08201 0.08328 0.08519 0.09575 Eigenvalues --- 0.11866 0.12310 0.15126 0.15552 0.15989 Eigenvalues --- 0.15999 0.16556 0.16914 0.18615 0.21265 Eigenvalues --- 0.23127 0.28655 0.29371 0.31789 0.33846 Eigenvalues --- 0.34084 0.34164 0.34251 0.34262 0.34293 Eigenvalues --- 0.34317 0.34368 0.34413 0.34427 0.34455 Eigenvalues --- 0.34463 0.34669 0.36011 0.41326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.69903611D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50075 -0.50075 Iteration 1 RMS(Cart)= 0.00129002 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87615 0.00010 0.00066 -0.00007 0.00059 2.87674 R2 2.86093 0.00007 0.00059 -0.00032 0.00027 2.86120 R3 2.06808 0.00002 -0.00007 0.00010 0.00003 2.06811 R4 2.06381 0.00003 -0.00004 0.00012 0.00008 2.06389 R5 3.00808 -0.00019 0.00003 -0.00086 -0.00083 3.00725 R6 2.05878 0.00001 -0.00008 0.00008 0.00000 2.05878 R7 2.06103 0.00005 -0.00002 0.00015 0.00013 2.06117 R8 2.74437 0.00014 0.00079 -0.00016 0.00063 2.74500 R9 2.05694 0.00003 0.00007 0.00001 0.00008 2.05702 R10 2.05895 0.00008 -0.00009 0.00029 0.00021 2.05916 R11 2.66980 -0.00002 0.00027 -0.00036 -0.00009 2.66972 R12 2.05736 0.00006 -0.00009 0.00022 0.00013 2.05749 R13 3.19590 -0.00005 0.00059 -0.00099 -0.00040 3.19550 R14 2.86637 0.00004 0.00137 -0.00095 0.00042 2.86679 R15 2.05621 0.00007 -0.00005 0.00022 0.00017 2.05638 R16 2.05970 0.00004 -0.00007 0.00016 0.00009 2.05980 R17 2.06142 0.00003 -0.00012 0.00016 0.00004 2.06147 R18 2.06135 0.00004 -0.00008 0.00017 0.00009 2.06144 R19 2.06144 0.00005 -0.00009 0.00021 0.00012 2.06156 R20 2.05964 -0.00000 -0.00006 0.00002 -0.00004 2.05959 A1 1.93209 0.00001 0.00030 -0.00032 -0.00002 1.93208 A2 1.91273 -0.00001 -0.00027 -0.00012 -0.00039 1.91234 A3 1.93372 0.00000 -0.00009 0.00031 0.00022 1.93394 A4 1.88862 -0.00000 0.00015 -0.00032 -0.00017 1.88845 A5 1.92621 -0.00000 0.00006 0.00012 0.00018 1.92639 A6 1.86880 0.00001 -0.00017 0.00033 0.00016 1.86896 A7 1.89459 -0.00003 0.00035 -0.00001 0.00034 1.89493 A8 1.97514 -0.00002 -0.00025 -0.00018 -0.00044 1.97471 A9 1.93704 0.00001 -0.00049 0.00026 -0.00023 1.93681 A10 1.86611 0.00004 0.00059 -0.00016 0.00044 1.86655 A11 1.90144 0.00000 0.00011 -0.00020 -0.00008 1.90136 A12 1.88715 0.00000 -0.00026 0.00026 0.00000 1.88716 A13 1.81565 0.00008 0.00119 0.00002 0.00121 1.81686 A14 1.90056 -0.00001 -0.00061 0.00053 -0.00008 1.90047 A15 1.88709 -0.00000 -0.00010 0.00007 -0.00003 1.88705 A16 1.95725 -0.00002 0.00025 -0.00045 -0.00020 1.95705 A17 1.95600 -0.00005 -0.00055 -0.00015 -0.00070 1.95529 A18 1.94108 0.00001 -0.00011 0.00002 -0.00009 1.94099 A19 2.14258 -0.00005 0.00029 -0.00052 -0.00024 2.14235 A20 2.06362 0.00001 -0.00036 0.00047 0.00011 2.06373 A21 2.05359 0.00004 -0.00005 0.00046 0.00041 2.05400 A22 1.57999 0.00001 0.00039 -0.00031 0.00008 1.58007 A23 2.08875 -0.00004 0.00067 -0.00058 0.00009 2.08883 A24 1.99373 0.00005 -0.00019 0.00064 0.00045 1.99418 A25 1.93025 0.00004 0.00020 0.00007 0.00027 1.93052 A26 1.81000 -0.00003 -0.00006 -0.00026 -0.00032 1.80968 A27 1.99103 -0.00002 -0.00078 0.00028 -0.00050 1.99054 A28 1.96304 -0.00003 0.00018 -0.00054 -0.00036 1.96268 A29 1.96806 0.00001 -0.00049 0.00036 -0.00013 1.96793 A30 1.99397 0.00000 -0.00001 0.00015 0.00014 1.99411 A31 1.91774 0.00002 0.00076 -0.00036 0.00039 1.91814 A32 1.71775 -0.00000 -0.00002 -0.00013 -0.00015 1.71760 A33 1.88683 0.00000 -0.00033 0.00046 0.00013 1.88697 A34 1.91254 -0.00002 0.00009 -0.00020 -0.00011 1.91243 A35 1.94936 0.00002 0.00009 0.00004 0.00012 1.94949 A36 1.92441 -0.00005 0.00092 -0.00108 -0.00016 1.92425 A37 1.89284 0.00000 -0.00053 0.00044 -0.00010 1.89275 A38 1.88659 0.00003 -0.00031 0.00047 0.00016 1.88674 A39 1.89674 0.00002 -0.00029 0.00038 0.00008 1.89683 D1 0.91286 -0.00001 -0.00145 0.00013 -0.00131 0.91155 D2 2.98150 0.00001 -0.00063 -0.00018 -0.00081 2.98070 D3 -1.17633 0.00000 -0.00151 0.00022 -0.00129 -1.17762 D4 2.99471 -0.00002 -0.00124 -0.00053 -0.00177 2.99293 D5 -1.21984 -0.00000 -0.00043 -0.00084 -0.00127 -1.22110 D6 0.90551 -0.00001 -0.00131 -0.00044 -0.00175 0.90377 D7 -1.23005 -0.00001 -0.00167 -0.00001 -0.00169 -1.23174 D8 0.83859 0.00000 -0.00086 -0.00033 -0.00118 0.83741 D9 2.96394 -0.00000 -0.00174 0.00008 -0.00166 2.96228 D10 -1.08525 -0.00001 0.00044 -0.00098 -0.00054 -1.08579 D11 1.09524 -0.00000 0.00122 -0.00162 -0.00040 1.09484 D12 -3.02442 0.00001 0.00035 -0.00056 -0.00021 -3.02463 D13 3.10162 0.00000 0.00050 -0.00045 0.00005 3.10167 D14 -1.00108 0.00001 0.00127 -0.00108 0.00019 -1.00089 D15 1.16244 0.00002 0.00041 -0.00003 0.00038 1.16282 D16 1.06202 -0.00001 0.00058 -0.00072 -0.00014 1.06188 D17 -3.04067 0.00000 0.00135 -0.00136 -0.00000 -3.04068 D18 -0.87715 0.00001 0.00049 -0.00030 0.00019 -0.87696 D19 -0.87140 0.00001 0.00174 0.00024 0.00198 -0.86942 D20 -2.96134 0.00000 0.00111 0.00049 0.00160 -2.95974 D21 1.21067 -0.00001 0.00166 0.00011 0.00177 1.21244 D22 -3.00772 0.00003 0.00149 0.00056 0.00205 -3.00567 D23 1.18553 0.00002 0.00086 0.00081 0.00167 1.18720 D24 -0.92565 0.00001 0.00141 0.00043 0.00185 -0.92380 D25 1.23990 0.00001 0.00141 0.00044 0.00185 1.24175 D26 -0.85004 -0.00001 0.00079 0.00069 0.00147 -0.84857 D27 -2.96122 -0.00001 0.00134 0.00031 0.00165 -2.95957 D28 1.32404 -0.00002 -0.00196 0.00002 -0.00193 1.32211 D29 -1.58127 -0.00004 -0.00133 -0.00205 -0.00339 -1.58466 D30 -2.90808 0.00001 -0.00186 0.00045 -0.00142 -2.90949 D31 0.46980 -0.00001 -0.00124 -0.00163 -0.00287 0.46692 D32 -0.71046 -0.00003 -0.00225 0.00000 -0.00225 -0.71272 D33 2.66741 -0.00005 -0.00163 -0.00208 -0.00370 2.66370 D34 -1.32309 0.00003 0.00120 -0.00084 0.00037 -1.32273 D35 2.96671 -0.00001 0.00055 -0.00058 -0.00003 2.96668 D36 0.51483 0.00001 0.00130 -0.00119 0.00011 0.51494 D37 1.58350 0.00004 0.00054 0.00123 0.00177 1.58527 D38 -0.40989 0.00001 -0.00011 0.00149 0.00138 -0.40851 D39 -2.86176 0.00002 0.00064 0.00088 0.00152 -2.86024 D40 1.09252 0.00005 0.00009 0.00143 0.00152 1.09404 D41 -1.11528 0.00004 0.00001 0.00164 0.00165 -1.11363 D42 -3.08412 0.00003 0.00014 0.00131 0.00145 -3.08267 D43 -3.05846 0.00002 0.00104 0.00067 0.00171 -3.05674 D44 1.01692 0.00001 0.00096 0.00089 0.00185 1.01877 D45 -0.95192 0.00000 0.00110 0.00055 0.00165 -0.95027 D46 -0.91693 -0.00000 0.00019 0.00089 0.00107 -0.91586 D47 -3.12473 -0.00001 0.00010 0.00110 0.00120 -3.12353 D48 1.18961 -0.00001 0.00024 0.00076 0.00100 1.19061 D49 -1.36108 0.00000 0.00117 -0.00068 0.00050 -1.36059 D50 0.73679 0.00001 0.00062 -0.00023 0.00039 0.73718 D51 2.84761 0.00001 0.00094 -0.00047 0.00047 2.84807 D52 3.12392 -0.00001 0.00021 -0.00004 0.00017 3.12408 D53 -1.06139 -0.00001 -0.00034 0.00040 0.00006 -1.06133 D54 1.04942 -0.00001 -0.00003 0.00017 0.00014 1.04956 D55 1.09179 0.00001 0.00064 0.00006 0.00071 1.09249 D56 -3.09352 0.00001 0.00009 0.00051 0.00060 -3.09292 D57 -0.98271 0.00001 0.00041 0.00027 0.00068 -0.98203 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004473 0.001800 NO RMS Displacement 0.001290 0.001200 NO Predicted change in Energy=-8.495497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004590 -0.003011 -0.000879 2 6 0 0.006847 0.001484 1.521420 3 6 0 1.516062 -0.007593 2.026036 4 6 0 2.132331 -1.090446 1.279268 5 6 0 2.485910 -0.974494 -0.083600 6 6 0 0.863469 -1.130191 -0.534015 7 1 0 0.492019 -2.114439 -0.248750 8 1 0 0.996610 -1.118597 -1.616679 9 6 0 3.327307 -2.055187 -0.735954 10 1 0 4.371972 -1.928348 -0.448586 11 1 0 3.005403 -3.053319 -0.435549 12 1 0 3.263069 -1.979600 -1.821321 13 1 0 2.743522 0.036100 -0.394225 14 1 0 2.125854 -2.087264 1.717160 15 1 0 1.527791 -0.190762 3.098976 16 1 0 1.959425 0.958449 1.786146 17 1 0 -0.465175 0.886027 1.947689 18 1 0 -0.503378 -0.878474 1.915144 19 1 0 -1.016806 -0.149669 -0.365497 20 1 0 0.350312 0.956250 -0.392180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522308 0.000000 3 C 2.528429 1.591366 0.000000 4 C 2.710825 2.401797 1.452591 0.000000 5 C 2.666002 3.110365 2.515167 1.412752 0.000000 6 C 1.514081 2.497859 2.870534 2.213500 1.690984 7 H 2.181090 2.801075 3.265289 2.464552 2.302683 8 H 2.199874 3.475899 3.843635 3.110813 2.142221 9 C 3.973942 4.511218 3.886109 2.533735 1.517042 10 H 4.793891 5.163283 4.239018 2.950178 2.144827 11 H 4.300953 4.706686 4.189748 2.748768 2.171464 12 H 4.223577 5.069674 4.662939 3.418013 2.152647 13 H 2.767309 3.340701 2.714080 2.107899 1.088188 14 H 3.434462 2.981840 2.189128 1.088779 2.147239 15 H 3.458973 2.199753 1.088526 2.118074 3.414823 16 H 2.817666 2.190529 1.089659 2.117733 2.740329 17 H 2.192712 1.089462 2.174855 3.331706 4.036901 18 H 2.166936 1.090722 2.202014 2.719601 3.597226 19 H 1.094397 2.152015 3.486407 3.675238 3.609546 20 H 1.092164 2.165967 2.852321 3.187208 2.895475 6 7 8 9 10 6 C 0.000000 7 H 1.089998 0.000000 8 H 1.090881 1.765657 0.000000 9 C 2.639488 2.877453 2.661771 0.000000 10 H 3.599159 3.889550 3.662404 1.090868 0.000000 11 H 2.880277 2.689515 3.028773 1.090932 1.770096 12 H 2.852496 3.189025 2.433113 1.089890 1.765416 13 H 2.216839 3.116929 2.424752 2.197969 2.552227 14 H 2.752706 2.556356 3.650752 2.731719 3.124221 15 H 3.810836 3.997577 4.835332 4.628286 4.867624 16 H 3.308577 3.966953 4.101262 4.161021 4.375844 17 H 3.462555 3.839708 4.342816 5.498691 6.087761 18 H 2.816028 2.683442 3.844658 4.804907 5.518921 19 H 2.127265 2.480021 2.560883 4.758105 5.675344 20 H 2.153296 3.077301 2.494412 4.248463 4.949529 11 12 13 14 15 11 H 0.000000 12 H 1.771899 0.000000 13 H 3.100774 2.523803 0.000000 14 H 2.518140 3.718293 3.057473 0.000000 15 H 4.782305 5.515474 3.705661 2.421531 0.000000 16 H 4.703646 4.831712 2.493903 3.051037 1.797364 17 H 5.765690 6.026364 4.062348 3.950574 2.541033 18 H 4.750501 5.418466 4.088030 2.900557 2.449501 19 H 4.961276 4.877028 3.765024 4.238873 4.298749 20 H 4.809162 4.375593 2.564008 4.106683 3.858791 16 17 18 19 20 16 H 0.000000 17 H 2.431054 0.000000 18 H 3.075114 1.765215 0.000000 19 H 3.836071 2.593800 2.448691 0.000000 20 H 2.708201 2.478899 3.068997 1.758630 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196209 1.211377 -0.227701 2 6 0 1.949464 -0.033904 0.218732 3 6 0 1.112908 -1.315656 -0.216851 4 6 0 -0.230603 -1.040901 0.262220 5 6 0 -1.100797 -0.133107 -0.381629 6 6 0 -0.237349 1.172584 0.257944 7 1 0 -0.314241 1.171365 1.345225 8 1 0 -0.862357 1.980325 -0.125385 9 6 0 -2.557905 -0.065254 0.035081 10 1 0 -3.102097 -0.904289 -0.400660 11 1 0 -2.669649 -0.107140 1.119466 12 1 0 -3.011320 0.857261 -0.327192 13 1 0 -0.941902 -0.046053 -1.454629 14 1 0 -0.499775 -1.376899 1.262265 15 1 0 1.544892 -2.195812 0.256019 16 1 0 1.151743 -1.392619 -1.303094 17 1 0 2.933592 -0.126289 -0.239400 18 1 0 2.076949 -0.045678 1.301914 19 1 0 1.675782 2.100485 0.193250 20 1 0 1.226822 1.314517 -1.314552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6988269 2.1170962 1.6243797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.6386147394 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.196209 1.211377 -0.227701 2 C 2 1.9255 1.100 1.949464 -0.033904 0.218732 3 C 3 1.9255 1.100 1.112908 -1.315656 -0.216851 4 C 4 1.9255 1.100 -0.230603 -1.040901 0.262220 5 C 5 1.9255 1.100 -1.100797 -0.133107 -0.381629 6 C 6 1.9255 1.100 -0.237349 1.172584 0.257944 7 H 7 1.4430 1.100 -0.314241 1.171365 1.345225 8 H 8 1.4430 1.100 -0.862357 1.980325 -0.125385 9 C 9 1.9255 1.100 -2.557905 -0.065254 0.035081 10 H 10 1.4430 1.100 -3.102097 -0.904289 -0.400660 11 H 11 1.4430 1.100 -2.669649 -0.107140 1.119466 12 H 12 1.4430 1.100 -3.011320 0.857261 -0.327192 13 H 13 1.4430 1.100 -0.941902 -0.046053 -1.454629 14 H 14 1.4430 1.100 -0.499775 -1.376899 1.262265 15 H 15 1.4430 1.100 1.544892 -2.195812 0.256019 16 H 16 1.4430 1.100 1.151743 -1.392619 -1.303094 17 H 17 1.4430 1.100 2.933592 -0.126289 -0.239400 18 H 18 1.4430 1.100 2.076949 -0.045678 1.301914 19 H 19 1.4430 1.100 1.675782 2.100485 0.193250 20 H 20 1.4430 1.100 1.226822 1.314517 -1.314552 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.28D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557319/Gau-13225.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000014 0.000003 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5779632. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 817. Iteration 1 A*A^-1 deviation from orthogonality is 1.34D-15 for 1028 84. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 817. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1055 352. Error on total polarization charges = 0.00937 SCF Done: E(RB3LYP) = -274.436786192 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000290 0.000019301 0.000001334 2 6 0.000128814 0.000009674 0.000018642 3 6 -0.000223133 -0.000005897 -0.000048549 4 6 0.000058521 -0.000049652 -0.000033761 5 6 -0.000012684 -0.000010801 -0.000027140 6 6 0.000004466 0.000024211 0.000063631 7 1 -0.000021328 -0.000012257 0.000002380 8 1 -0.000005834 -0.000016636 -0.000012969 9 6 -0.000007958 0.000014422 0.000047651 10 1 0.000004230 0.000011631 0.000001284 11 1 -0.000012282 -0.000005476 0.000002949 12 1 -0.000022519 0.000019323 -0.000010065 13 1 -0.000005968 0.000009045 -0.000005585 14 1 0.000038053 -0.000001841 0.000000832 15 1 0.000040607 -0.000004687 -0.000005741 16 1 0.000050033 0.000017183 -0.000002599 17 1 -0.000005712 0.000013327 -0.000008226 18 1 -0.000000149 -0.000007574 0.000004193 19 1 -0.000012727 -0.000014882 0.000005976 20 1 0.000005282 -0.000008414 0.000005763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223133 RMS 0.000039636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105874 RMS 0.000018440 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.24D-06 DEPred=-8.50D-07 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 5.0454D-01 3.3892D-02 Trust test= 1.46D+00 RLast= 1.13D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00410 0.00471 0.00702 0.01346 0.01766 Eigenvalues --- 0.02594 0.03081 0.03569 0.04226 0.04615 Eigenvalues --- 0.04686 0.05005 0.05188 0.05572 0.05640 Eigenvalues --- 0.05802 0.06310 0.06791 0.07402 0.07595 Eigenvalues --- 0.08048 0.08209 0.08322 0.08567 0.09529 Eigenvalues --- 0.11872 0.12289 0.14894 0.15590 0.15998 Eigenvalues --- 0.16015 0.16290 0.17179 0.18508 0.20848 Eigenvalues --- 0.22169 0.29060 0.29404 0.32873 0.33904 Eigenvalues --- 0.34137 0.34221 0.34261 0.34288 0.34314 Eigenvalues --- 0.34330 0.34371 0.34426 0.34431 0.34464 Eigenvalues --- 0.34543 0.35158 0.36938 0.41997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.47233331D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72068 -0.68582 -0.03487 Iteration 1 RMS(Cart)= 0.00111682 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87674 -0.00003 0.00047 -0.00035 0.00012 2.87686 R2 2.86120 -0.00001 0.00023 -0.00026 -0.00002 2.86118 R3 2.06811 0.00001 0.00002 0.00000 0.00002 2.06813 R4 2.06389 -0.00000 0.00005 -0.00008 -0.00003 2.06386 R5 3.00725 -0.00011 -0.00060 -0.00015 -0.00075 3.00650 R6 2.05878 0.00001 -0.00001 0.00001 0.00001 2.05879 R7 2.06117 0.00001 0.00009 -0.00006 0.00004 2.06121 R8 2.74500 0.00002 0.00051 -0.00012 0.00038 2.74538 R9 2.05702 -0.00000 0.00006 -0.00006 -0.00000 2.05702 R10 2.05916 0.00003 0.00014 -0.00000 0.00014 2.05930 R11 2.66972 -0.00006 -0.00004 -0.00016 -0.00020 2.66951 R12 2.05749 0.00000 0.00009 -0.00008 0.00001 2.05750 R13 3.19550 -0.00000 -0.00025 0.00007 -0.00017 3.19532 R14 2.86679 -0.00007 0.00040 -0.00042 -0.00002 2.86678 R15 2.05638 0.00001 0.00012 -0.00008 0.00004 2.05641 R16 2.05980 0.00002 0.00006 -0.00001 0.00005 2.05985 R17 2.06147 0.00001 0.00002 0.00001 0.00003 2.06150 R18 2.06144 0.00001 0.00006 -0.00003 0.00003 2.06147 R19 2.06156 0.00001 0.00008 -0.00005 0.00003 2.06159 R20 2.05959 0.00001 -0.00003 0.00003 -0.00000 2.05959 A1 1.93208 -0.00000 0.00001 -0.00024 -0.00023 1.93185 A2 1.91234 0.00000 -0.00030 0.00018 -0.00012 1.91222 A3 1.93394 0.00000 0.00015 -0.00004 0.00011 1.93405 A4 1.88845 -0.00000 -0.00011 0.00010 -0.00001 1.88845 A5 1.92639 -0.00000 0.00014 -0.00009 0.00004 1.92644 A6 1.86896 0.00000 0.00010 0.00011 0.00021 1.86917 A7 1.89493 0.00000 0.00027 0.00006 0.00032 1.89525 A8 1.97471 -0.00001 -0.00033 -0.00001 -0.00034 1.97436 A9 1.93681 -0.00000 -0.00020 -0.00007 -0.00027 1.93654 A10 1.86655 0.00001 0.00036 -0.00003 0.00032 1.86687 A11 1.90136 0.00000 -0.00005 0.00004 -0.00001 1.90134 A12 1.88716 0.00000 -0.00002 0.00002 0.00001 1.88716 A13 1.81686 0.00004 0.00095 0.00013 0.00109 1.81795 A14 1.90047 0.00002 -0.00010 0.00038 0.00028 1.90075 A15 1.88705 0.00001 -0.00003 0.00016 0.00013 1.88718 A16 1.95705 -0.00003 -0.00013 -0.00025 -0.00038 1.95667 A17 1.95529 -0.00003 -0.00055 -0.00020 -0.00075 1.95455 A18 1.94099 -0.00000 -0.00007 -0.00016 -0.00023 1.94076 A19 2.14235 -0.00003 -0.00015 -0.00013 -0.00029 2.14206 A20 2.06373 0.00003 0.00005 0.00022 0.00027 2.06400 A21 2.05400 0.00000 0.00029 -0.00016 0.00013 2.05413 A22 1.58007 0.00000 0.00008 -0.00015 -0.00007 1.58000 A23 2.08883 -0.00003 0.00011 -0.00019 -0.00008 2.08876 A24 1.99418 0.00002 0.00031 -0.00018 0.00013 1.99430 A25 1.93052 0.00002 0.00021 0.00011 0.00032 1.93084 A26 1.80968 -0.00001 -0.00024 0.00013 -0.00011 1.80957 A27 1.99054 0.00001 -0.00041 0.00027 -0.00015 1.99039 A28 1.96268 -0.00001 -0.00024 -0.00007 -0.00032 1.96236 A29 1.96793 0.00000 -0.00013 0.00001 -0.00012 1.96780 A30 1.99411 -0.00000 0.00010 -0.00001 0.00009 1.99421 A31 1.91814 0.00002 0.00034 0.00022 0.00056 1.91870 A32 1.71760 0.00000 -0.00011 0.00005 -0.00006 1.71753 A33 1.88697 -0.00001 0.00007 -0.00019 -0.00011 1.88685 A34 1.91243 -0.00001 -0.00007 -0.00000 -0.00007 1.91236 A35 1.94949 -0.00000 0.00010 -0.00007 0.00002 1.94951 A36 1.92425 -0.00003 -0.00005 -0.00017 -0.00022 1.92402 A37 1.89275 0.00001 -0.00011 0.00016 0.00005 1.89280 A38 1.88674 0.00002 0.00009 0.00004 0.00014 1.88688 A39 1.89683 0.00002 0.00004 0.00005 0.00009 1.89692 D1 0.91155 -0.00000 -0.00105 0.00013 -0.00092 0.91063 D2 2.98070 0.00000 -0.00063 0.00012 -0.00051 2.98019 D3 -1.17762 -0.00000 -0.00103 0.00009 -0.00094 -1.17856 D4 2.99293 -0.00001 -0.00137 0.00022 -0.00114 2.99179 D5 -1.22110 -0.00000 -0.00094 0.00021 -0.00073 -1.22184 D6 0.90377 -0.00001 -0.00135 0.00018 -0.00117 0.90260 D7 -1.23174 0.00000 -0.00133 0.00044 -0.00089 -1.23263 D8 0.83741 0.00001 -0.00091 0.00043 -0.00048 0.83693 D9 2.96228 0.00000 -0.00132 0.00040 -0.00092 2.96136 D10 -1.08579 -0.00001 -0.00036 -0.00047 -0.00083 -1.08662 D11 1.09484 0.00001 -0.00020 -0.00023 -0.00043 1.09441 D12 -3.02463 0.00000 -0.00013 -0.00048 -0.00061 -3.02524 D13 3.10167 -0.00001 0.00007 -0.00061 -0.00054 3.10113 D14 -1.00089 0.00001 0.00023 -0.00036 -0.00014 -1.00103 D15 1.16282 0.00000 0.00030 -0.00062 -0.00032 1.16251 D16 1.06188 -0.00001 -0.00006 -0.00075 -0.00082 1.06106 D17 -3.04068 0.00000 0.00009 -0.00051 -0.00041 -3.04109 D18 -0.87696 -0.00000 0.00017 -0.00076 -0.00059 -0.87756 D19 -0.86942 0.00000 0.00155 0.00005 0.00159 -0.86783 D20 -2.95974 0.00000 0.00123 0.00008 0.00131 -2.95843 D21 1.21244 -0.00001 0.00139 -0.00004 0.00135 1.21380 D22 -3.00567 0.00001 0.00158 0.00005 0.00163 -3.00404 D23 1.18720 0.00001 0.00126 0.00008 0.00135 1.18855 D24 -0.92380 -0.00000 0.00143 -0.00004 0.00139 -0.92241 D25 1.24175 0.00000 0.00143 0.00002 0.00146 1.24320 D26 -0.84857 0.00000 0.00112 0.00006 0.00117 -0.84739 D27 -2.95957 -0.00001 0.00128 -0.00007 0.00122 -2.95835 D28 1.32211 -0.00001 -0.00153 -0.00022 -0.00175 1.32036 D29 -1.58466 -0.00001 -0.00253 0.00018 -0.00236 -1.58702 D30 -2.90949 0.00002 -0.00115 0.00018 -0.00097 -2.91046 D31 0.46692 0.00002 -0.00216 0.00058 -0.00158 0.46535 D32 -0.71272 -0.00003 -0.00178 -0.00039 -0.00217 -0.71488 D33 2.66370 -0.00003 -0.00278 0.00001 -0.00277 2.66093 D34 -1.32273 0.00002 0.00035 0.00004 0.00038 -1.32235 D35 2.96668 -0.00000 0.00002 0.00005 0.00007 2.96674 D36 0.51494 0.00000 0.00017 0.00008 0.00025 0.51519 D37 1.58527 0.00002 0.00132 -0.00031 0.00101 1.58628 D38 -0.40851 -0.00000 0.00099 -0.00030 0.00069 -0.40782 D39 -2.86024 0.00001 0.00114 -0.00026 0.00088 -2.85937 D40 1.09404 0.00003 0.00110 0.00052 0.00162 1.09566 D41 -1.11363 0.00002 0.00119 0.00039 0.00158 -1.11205 D42 -3.08267 0.00002 0.00105 0.00051 0.00156 -3.08112 D43 -3.05674 0.00000 0.00131 0.00028 0.00158 -3.05516 D44 1.01877 -0.00001 0.00140 0.00015 0.00155 1.02032 D45 -0.95027 -0.00001 0.00126 0.00026 0.00153 -0.94875 D46 -0.91586 0.00001 0.00078 0.00073 0.00152 -0.91434 D47 -3.12353 0.00000 0.00087 0.00060 0.00148 -3.12205 D48 1.19061 0.00001 0.00074 0.00072 0.00146 1.19207 D49 -1.36059 -0.00000 0.00044 0.00011 0.00055 -1.36004 D50 0.73718 0.00001 0.00032 0.00026 0.00058 0.73776 D51 2.84807 0.00000 0.00040 0.00016 0.00056 2.84863 D52 3.12408 -0.00000 0.00013 0.00032 0.00045 3.12454 D53 -1.06133 0.00000 0.00002 0.00047 0.00049 -1.06085 D54 1.04956 0.00000 0.00010 0.00037 0.00047 1.05003 D55 1.09249 -0.00000 0.00055 -0.00009 0.00046 1.09296 D56 -3.09292 0.00000 0.00044 0.00006 0.00050 -3.09243 D57 -0.98203 -0.00000 0.00052 -0.00004 0.00048 -0.98155 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003823 0.001800 NO RMS Displacement 0.001117 0.001200 YES Predicted change in Energy=-3.231799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004714 -0.002903 -0.001215 2 6 0 0.006887 0.002447 1.521144 3 6 0 1.515519 -0.008501 2.026219 4 6 0 2.132541 -1.091084 1.279286 5 6 0 2.485573 -0.974584 -0.083564 6 6 0 0.863111 -1.130912 -0.533339 7 1 0 0.491230 -2.114710 -0.246985 8 1 0 0.996038 -1.120620 -1.616058 9 6 0 3.327601 -2.054540 -0.736304 10 1 0 4.372161 -1.927224 -0.448715 11 1 0 3.006175 -3.053000 -0.436420 12 1 0 3.263307 -1.978299 -1.821621 13 1 0 2.742510 0.036215 -0.394152 14 1 0 2.127570 -2.087875 1.717274 15 1 0 1.526942 -0.192393 3.099038 16 1 0 1.960090 0.957294 1.787234 17 1 0 -0.464328 0.887843 1.946543 18 1 0 -0.504707 -0.876653 1.915069 19 1 0 -1.016759 -0.149480 -0.365685 20 1 0 0.350958 0.955897 -0.393145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522370 0.000000 3 C 2.528448 1.590971 0.000000 4 C 2.711359 2.402646 1.452794 0.000000 5 C 2.665634 3.110235 2.515056 1.412645 0.000000 6 C 1.514069 2.497703 2.869979 2.213289 1.690893 7 H 2.181015 2.800575 3.263853 2.463983 2.303041 8 H 2.199939 3.475879 3.843546 3.110551 2.142096 9 C 3.973808 4.511586 3.886059 2.533579 1.517032 10 H 4.793523 5.163292 4.238773 2.949749 2.144778 11 H 4.301310 4.707817 4.189943 2.748818 2.171485 12 H 4.223091 5.069685 4.662697 3.417808 2.152477 13 H 2.766127 3.339631 2.713983 2.107905 1.088208 14 H 3.436107 2.984159 2.189486 1.088783 2.147231 15 H 3.458996 2.199609 1.088526 2.117993 3.414638 16 H 2.818515 2.190329 1.089732 2.117452 2.740104 17 H 2.192531 1.089465 2.174758 3.332433 4.036320 18 H 2.166816 1.090743 2.201671 2.721264 3.598041 19 H 1.094409 2.151989 3.486188 3.675682 3.609255 20 H 1.092150 2.166092 2.852996 3.187663 2.894681 6 7 8 9 10 6 C 0.000000 7 H 1.090024 0.000000 8 H 1.090896 1.765618 0.000000 9 C 2.639696 2.878898 2.661270 0.000000 10 H 3.599265 3.890690 3.662172 1.090882 0.000000 11 H 2.880372 2.690952 3.027588 1.090948 1.770153 12 H 2.852836 3.191003 2.432771 1.089890 1.765514 13 H 2.216686 3.117113 2.425177 2.197875 2.552221 14 H 2.753161 2.556685 3.650622 2.731525 3.123380 15 H 3.809942 3.995481 4.834831 4.628155 4.867387 16 H 3.308931 3.966459 4.102379 4.160466 4.374699 17 H 3.462265 3.839268 4.342662 5.498546 6.087157 18 H 2.816075 2.683124 3.844556 4.806639 5.520418 19 H 2.127259 2.479970 2.560840 4.758159 5.675185 20 H 2.153306 3.077282 2.494709 4.247458 4.948288 11 12 13 14 15 11 H 0.000000 12 H 1.771971 0.000000 13 H 3.100735 2.523324 0.000000 14 H 2.518295 3.718291 3.057454 0.000000 15 H 4.782329 5.515189 3.705705 2.421338 0.000000 16 H 4.703338 4.831140 2.493795 3.050573 1.797283 17 H 5.766554 6.025703 4.060534 3.952897 2.541714 18 H 4.753134 5.419816 4.087817 2.904318 2.448998 19 H 4.961797 4.876812 3.763961 4.240624 4.298437 20 H 4.808671 4.373995 2.562292 4.107891 3.859644 16 17 18 19 20 16 H 0.000000 17 H 2.430639 0.000000 18 H 3.074887 1.765238 0.000000 19 H 3.836879 2.593765 2.448022 0.000000 20 H 2.709863 2.478601 3.068917 1.758768 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196146 1.211435 -0.227823 2 6 0 1.949773 -0.034053 0.217618 3 6 0 1.112752 -1.315611 -0.216195 4 6 0 -0.231186 -1.041085 0.262424 5 6 0 -1.100626 -0.132753 -0.381448 6 6 0 -0.236953 1.172194 0.259099 7 1 0 -0.312719 1.170109 1.346485 8 1 0 -0.862391 1.980287 -0.122828 9 6 0 -2.557983 -0.064858 0.034349 10 1 0 -3.101889 -0.903860 -0.401846 11 1 0 -2.670437 -0.106799 1.118675 12 1 0 -3.010911 0.857771 -0.328240 13 1 0 -0.941173 -0.045141 -1.454339 14 1 0 -0.501369 -1.378201 1.261826 15 1 0 1.544450 -2.195633 0.257183 16 1 0 1.150979 -1.393784 -1.302447 17 1 0 2.933276 -0.126240 -0.241902 18 1 0 2.078817 -0.045460 1.300640 19 1 0 1.676026 2.100315 0.193291 20 1 0 1.225805 1.315018 -1.314645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6992146 2.1170432 1.6243464 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.6399330376 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.196146 1.211435 -0.227823 2 C 2 1.9255 1.100 1.949773 -0.034053 0.217618 3 C 3 1.9255 1.100 1.112752 -1.315611 -0.216195 4 C 4 1.9255 1.100 -0.231186 -1.041085 0.262424 5 C 5 1.9255 1.100 -1.100626 -0.132753 -0.381448 6 C 6 1.9255 1.100 -0.236953 1.172194 0.259099 7 H 7 1.4430 1.100 -0.312719 1.170109 1.346485 8 H 8 1.4430 1.100 -0.862391 1.980287 -0.122828 9 C 9 1.9255 1.100 -2.557983 -0.064858 0.034349 10 H 10 1.4430 1.100 -3.101889 -0.903860 -0.401846 11 H 11 1.4430 1.100 -2.670437 -0.106799 1.118675 12 H 12 1.4430 1.100 -3.010911 0.857771 -0.328240 13 H 13 1.4430 1.100 -0.941173 -0.045141 -1.454339 14 H 14 1.4430 1.100 -0.501369 -1.378201 1.261826 15 H 15 1.4430 1.100 1.544450 -2.195633 0.257183 16 H 16 1.4430 1.100 1.150979 -1.393784 -1.302447 17 H 17 1.4430 1.100 2.933276 -0.126240 -0.241902 18 H 18 1.4430 1.100 2.078817 -0.045460 1.300640 19 H 19 1.4430 1.100 1.676026 2.100315 0.193291 20 H 20 1.4430 1.100 1.225805 1.315018 -1.314645 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.28D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557319/Gau-13225.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000077 -0.000018 0.000065 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 829. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1027 315. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 406. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1362 508. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -274.436786649 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013402 -0.000012360 0.000041673 2 6 0.000040220 -0.000002466 -0.000028936 3 6 -0.000075142 0.000001891 -0.000019457 4 6 -0.000046892 -0.000012309 0.000012075 5 6 0.000076625 -0.000021361 -0.000072064 6 6 -0.000022809 0.000026218 0.000041798 7 1 0.000000196 -0.000009088 0.000001612 8 1 -0.000000950 -0.000022153 -0.000008044 9 6 -0.000022749 0.000022172 0.000041770 10 1 -0.000002671 0.000005660 -0.000011348 11 1 -0.000005074 0.000003783 -0.000005080 12 1 -0.000005140 0.000000138 -0.000012245 13 1 -0.000019758 0.000002879 0.000002103 14 1 0.000014275 0.000000299 -0.000010105 15 1 0.000032852 0.000012852 -0.000001057 16 1 0.000015781 0.000007394 0.000003337 17 1 0.000000504 0.000003159 0.000012016 18 1 0.000009006 0.000000176 0.000010886 19 1 -0.000000508 -0.000001834 0.000000434 20 1 -0.000001170 -0.000005049 0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076625 RMS 0.000023801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049097 RMS 0.000009328 Search for a local minimum. Step number 5 out of a maximum of 120 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= -4.57D-07 DEPred=-3.23D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 9.07D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00361 0.00471 0.00686 0.01377 0.01753 Eigenvalues --- 0.02719 0.03209 0.03561 0.04171 0.04653 Eigenvalues --- 0.04739 0.04997 0.05189 0.05569 0.05667 Eigenvalues --- 0.05801 0.06382 0.06777 0.07372 0.07610 Eigenvalues --- 0.07995 0.08082 0.08347 0.08644 0.09544 Eigenvalues --- 0.11866 0.12212 0.14957 0.15570 0.16001 Eigenvalues --- 0.16017 0.16357 0.16970 0.18612 0.20689 Eigenvalues --- 0.21875 0.29169 0.29386 0.31718 0.33915 Eigenvalues --- 0.34134 0.34233 0.34259 0.34285 0.34306 Eigenvalues --- 0.34332 0.34373 0.34427 0.34459 0.34499 Eigenvalues --- 0.34571 0.35580 0.35940 0.41208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.05529651D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45507 -0.47189 -0.07718 0.09400 Iteration 1 RMS(Cart)= 0.00041908 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87686 -0.00003 -0.00008 0.00002 -0.00006 2.87680 R2 2.86118 -0.00001 -0.00013 0.00010 -0.00003 2.86115 R3 2.06813 -0.00000 0.00002 -0.00002 -0.00000 2.06813 R4 2.06386 -0.00000 -0.00001 -0.00000 -0.00001 2.06386 R5 3.00650 -0.00005 -0.00033 -0.00004 -0.00037 3.00613 R6 2.05879 0.00001 0.00002 0.00001 0.00002 2.05881 R7 2.06121 -0.00000 0.00002 -0.00001 0.00001 2.06121 R8 2.74538 0.00000 0.00002 0.00011 0.00013 2.74552 R9 2.05702 -0.00000 -0.00001 0.00002 0.00000 2.05702 R10 2.05930 0.00001 0.00008 -0.00003 0.00005 2.05935 R11 2.66951 0.00001 -0.00014 0.00017 0.00003 2.66954 R12 2.05750 -0.00000 0.00002 -0.00002 -0.00000 2.05750 R13 3.19532 -0.00001 -0.00018 0.00012 -0.00007 3.19526 R14 2.86678 -0.00005 -0.00027 0.00014 -0.00013 2.86664 R15 2.05641 -0.00000 0.00002 -0.00003 -0.00000 2.05641 R16 2.05985 0.00000 0.00003 -0.00001 0.00003 2.05987 R17 2.06150 0.00001 0.00003 0.00001 0.00004 2.06154 R18 2.06147 -0.00000 0.00003 -0.00003 -0.00000 2.06147 R19 2.06159 -0.00000 0.00003 -0.00004 -0.00001 2.06159 R20 2.05959 0.00001 0.00001 0.00002 0.00003 2.05962 A1 1.93185 0.00001 -0.00016 0.00012 -0.00004 1.93181 A2 1.91222 -0.00000 0.00000 0.00003 0.00003 1.91225 A3 1.93405 0.00000 0.00006 -0.00003 0.00003 1.93409 A4 1.88845 -0.00001 -0.00003 0.00002 -0.00000 1.88844 A5 1.92644 -0.00000 0.00000 -0.00004 -0.00003 1.92640 A6 1.86917 0.00000 0.00013 -0.00011 0.00001 1.86919 A7 1.89525 0.00000 0.00008 -0.00009 -0.00001 1.89524 A8 1.97436 0.00001 -0.00010 0.00014 0.00004 1.97440 A9 1.93654 0.00000 -0.00002 -0.00000 -0.00002 1.93652 A10 1.86687 -0.00000 0.00003 0.00006 0.00009 1.86696 A11 1.90134 -0.00000 -0.00003 -0.00003 -0.00006 1.90128 A12 1.88716 -0.00000 0.00005 -0.00007 -0.00002 1.88714 A13 1.81795 0.00000 0.00025 -0.00002 0.00023 1.81817 A14 1.90075 0.00001 0.00024 0.00003 0.00027 1.90102 A15 1.88718 0.00001 0.00008 0.00003 0.00010 1.88728 A16 1.95667 -0.00001 -0.00021 0.00011 -0.00010 1.95657 A17 1.95455 -0.00001 -0.00022 -0.00001 -0.00023 1.95432 A18 1.94076 -0.00001 -0.00008 -0.00013 -0.00021 1.94055 A19 2.14206 -0.00000 -0.00018 0.00013 -0.00005 2.14202 A20 2.06400 0.00001 0.00019 -0.00001 0.00018 2.06418 A21 2.05413 -0.00001 0.00006 -0.00010 -0.00004 2.05410 A22 1.58000 -0.00002 -0.00010 -0.00027 -0.00037 1.57963 A23 2.08876 -0.00000 -0.00016 0.00017 0.00001 2.08877 A24 1.99430 0.00000 0.00009 -0.00008 0.00001 1.99432 A25 1.93084 0.00001 0.00010 0.00004 0.00015 1.93099 A26 1.80957 -0.00000 -0.00003 -0.00001 -0.00004 1.80953 A27 1.99039 0.00000 0.00009 0.00004 0.00013 1.99052 A28 1.96236 -0.00000 -0.00017 0.00002 -0.00015 1.96221 A29 1.96780 0.00000 0.00004 -0.00003 0.00001 1.96781 A30 1.99421 0.00001 0.00004 0.00015 0.00020 1.99440 A31 1.91870 0.00000 0.00011 0.00004 0.00014 1.91884 A32 1.71753 -0.00001 -0.00002 -0.00003 -0.00005 1.71748 A33 1.88685 -0.00001 0.00001 -0.00015 -0.00015 1.88671 A34 1.91236 -0.00000 -0.00005 0.00005 0.00000 1.91236 A35 1.94951 -0.00000 -0.00001 0.00001 -0.00000 1.94951 A36 1.92402 -0.00000 -0.00027 0.00026 -0.00002 1.92401 A37 1.89280 0.00000 0.00013 -0.00007 0.00006 1.89286 A38 1.88688 -0.00000 0.00012 -0.00014 -0.00003 1.88685 A39 1.89692 0.00000 0.00010 -0.00011 -0.00002 1.89690 D1 0.91063 0.00000 -0.00012 -0.00006 -0.00019 0.91045 D2 2.98019 0.00000 -0.00010 0.00003 -0.00007 2.98012 D3 -1.17856 0.00000 -0.00012 0.00003 -0.00009 -1.17865 D4 2.99179 -0.00000 -0.00026 0.00006 -0.00020 2.99159 D5 -1.22184 -0.00000 -0.00023 0.00015 -0.00008 -1.22192 D6 0.90260 0.00000 -0.00026 0.00016 -0.00010 0.90250 D7 -1.23263 0.00000 -0.00006 -0.00008 -0.00014 -1.23277 D8 0.83693 -0.00000 -0.00004 0.00002 -0.00002 0.83690 D9 2.96136 0.00000 -0.00006 0.00002 -0.00004 2.96132 D10 -1.08662 -0.00001 -0.00045 -0.00009 -0.00054 -1.08716 D11 1.09441 -0.00000 -0.00042 -0.00005 -0.00046 1.09395 D12 -3.02524 -0.00000 -0.00034 -0.00016 -0.00050 -3.02574 D13 3.10113 -0.00001 -0.00034 -0.00021 -0.00055 3.10057 D14 -1.00103 -0.00000 -0.00030 -0.00017 -0.00047 -1.00150 D15 1.16251 -0.00000 -0.00023 -0.00028 -0.00051 1.16200 D16 1.06106 -0.00000 -0.00048 -0.00007 -0.00055 1.06051 D17 -3.04109 0.00000 -0.00044 -0.00003 -0.00047 -3.04156 D18 -0.87756 0.00000 -0.00036 -0.00014 -0.00051 -0.87806 D19 -0.86783 0.00000 0.00037 0.00014 0.00050 -0.86733 D20 -2.95843 0.00000 0.00036 0.00000 0.00036 -2.95806 D21 1.21380 0.00000 0.00027 0.00013 0.00040 1.21420 D22 -3.00404 -0.00000 0.00043 -0.00001 0.00041 -3.00363 D23 1.18855 -0.00000 0.00042 -0.00015 0.00028 1.18883 D24 -0.92241 -0.00000 0.00034 -0.00002 0.00032 -0.92210 D25 1.24320 0.00000 0.00037 0.00006 0.00043 1.24363 D26 -0.84739 0.00000 0.00036 -0.00007 0.00029 -0.84710 D27 -2.95835 0.00000 0.00027 0.00005 0.00033 -2.95803 D28 1.32036 0.00001 -0.00040 0.00021 -0.00018 1.32017 D29 -1.58702 -0.00000 -0.00077 0.00011 -0.00066 -1.58767 D30 -2.91046 0.00002 -0.00007 0.00029 0.00022 -2.91024 D31 0.46535 0.00001 -0.00044 0.00018 -0.00025 0.46510 D32 -0.71488 -0.00000 -0.00052 0.00020 -0.00033 -0.71521 D33 2.66093 -0.00001 -0.00089 0.00009 -0.00080 2.66013 D34 -1.32235 -0.00000 -0.00006 -0.00018 -0.00024 -1.32259 D35 2.96674 -0.00001 -0.00007 -0.00011 -0.00019 2.96656 D36 0.51519 -0.00001 -0.00013 -0.00032 -0.00045 0.51474 D37 1.58628 0.00001 0.00033 -0.00007 0.00026 1.58653 D38 -0.40782 0.00000 0.00031 0.00000 0.00031 -0.40751 D39 -2.85937 -0.00000 0.00025 -0.00021 0.00004 -2.85932 D40 1.09566 0.00000 0.00069 -0.00002 0.00067 1.09633 D41 -1.11205 -0.00000 0.00069 -0.00002 0.00067 -1.11139 D42 -3.08112 0.00001 0.00066 0.00015 0.00081 -3.08031 D43 -3.05516 -0.00000 0.00050 0.00006 0.00056 -3.05460 D44 1.02032 -0.00001 0.00049 0.00006 0.00055 1.02087 D45 -0.94875 0.00000 0.00046 0.00023 0.00069 -0.94805 D46 -0.91434 0.00001 0.00064 0.00013 0.00077 -0.91358 D47 -3.12205 0.00000 0.00063 0.00013 0.00076 -3.12129 D48 1.19207 0.00001 0.00060 0.00030 0.00090 1.19297 D49 -1.36004 -0.00001 0.00002 0.00002 0.00004 -1.36000 D50 0.73776 -0.00000 0.00014 -0.00003 0.00011 0.73787 D51 2.84863 -0.00001 0.00007 0.00001 0.00008 2.84871 D52 3.12454 0.00001 0.00016 0.00023 0.00040 3.12494 D53 -1.06085 0.00001 0.00029 0.00018 0.00047 -1.06038 D54 1.05003 0.00001 0.00022 0.00022 0.00044 1.05047 D55 1.09296 -0.00000 0.00008 0.00018 0.00026 1.09322 D56 -3.09243 0.00000 0.00020 0.00013 0.00033 -3.09210 D57 -0.98155 0.00000 0.00013 0.00017 0.00030 -0.98125 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001969 0.001800 NO RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-5.099453D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004848 -0.002871 -0.001255 2 6 0 0.006860 0.002769 1.521072 3 6 0 1.515254 -0.008775 2.026229 4 6 0 2.132343 -1.091322 1.279164 5 6 0 2.485507 -0.974570 -0.083645 6 6 0 0.862999 -1.131219 -0.533011 7 1 0 0.491074 -2.114853 -0.246100 8 1 0 0.995790 -1.121662 -1.615775 9 6 0 3.327730 -2.054244 -0.736435 10 1 0 4.372235 -1.926832 -0.448691 11 1 0 3.006360 -3.052800 -0.436823 12 1 0 3.263586 -1.977784 -1.821761 13 1 0 2.742072 0.036351 -0.394132 14 1 0 2.127776 -2.088158 1.717049 15 1 0 1.526805 -0.192823 3.099023 16 1 0 1.960278 0.956908 1.787512 17 1 0 -0.464098 0.888402 1.946294 18 1 0 -0.505102 -0.876082 1.915086 19 1 0 -1.016613 -0.149248 -0.365837 20 1 0 0.351433 0.955730 -0.393363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522338 0.000000 3 C 2.528251 1.590777 0.000000 4 C 2.711169 2.402755 1.452864 0.000000 5 C 2.665457 3.110305 2.515098 1.412659 0.000000 6 C 1.514053 2.497631 2.869674 2.212873 1.690858 7 H 2.181017 2.800300 3.263126 2.463293 2.303129 8 H 2.200076 3.475936 3.843508 3.110200 2.142035 9 C 3.973685 4.511743 3.886043 2.533537 1.516961 10 H 4.793318 5.163315 4.238692 2.949691 2.144715 11 H 4.301264 4.708169 4.190002 2.748802 2.171420 12 H 4.223020 5.069850 4.662691 3.417786 2.152415 13 H 2.765553 3.339239 2.713902 2.107922 1.088205 14 H 3.436250 2.984739 2.189660 1.088781 2.147218 15 H 3.458924 2.199640 1.088528 2.117985 3.414617 16 H 2.818611 2.190254 1.089759 2.117373 2.740018 17 H 2.192538 1.089478 2.174661 3.332548 4.036272 18 H 2.166773 1.090748 2.201458 2.721551 3.598384 19 H 1.094408 2.151982 3.485981 3.675521 3.609104 20 H 1.092147 2.166085 2.852924 3.187383 2.894177 6 7 8 9 10 6 C 0.000000 7 H 1.090038 0.000000 8 H 1.090918 1.765552 0.000000 9 C 2.639746 2.879361 2.660995 0.000000 10 H 3.599284 3.890990 3.662071 1.090880 0.000000 11 H 2.880230 2.691243 3.026816 1.090945 1.770186 12 H 2.853132 3.191914 2.432750 1.089905 1.765508 13 H 2.216624 3.117144 2.425470 2.197898 2.552351 14 H 2.752847 2.556064 3.650099 2.731414 3.123147 15 H 3.809579 3.994595 4.834670 4.628062 4.867189 16 H 3.308946 3.966088 4.102810 4.160201 4.374254 17 H 3.462226 3.839074 4.342806 5.498560 6.087004 18 H 2.816021 2.682843 3.844471 4.807206 5.520863 19 H 2.127241 2.480133 2.560800 4.758116 5.675064 20 H 2.153267 3.077283 2.495004 4.246880 4.947633 11 12 13 14 15 11 H 0.000000 12 H 1.771970 0.000000 13 H 3.100731 2.523260 0.000000 14 H 2.518255 3.718255 3.057447 0.000000 15 H 4.782338 5.515125 3.705607 2.421428 0.000000 16 H 4.703160 4.830929 2.493631 3.050482 1.797175 17 H 5.766837 6.025685 4.059940 3.953514 2.541953 18 H 4.753940 5.420404 4.087684 2.905236 2.448917 19 H 4.961851 4.876818 3.763371 4.240869 4.298386 20 H 4.808206 4.373381 2.561330 4.107857 3.859719 16 17 18 19 20 16 H 0.000000 17 H 2.430536 0.000000 18 H 3.074772 1.765236 0.000000 19 H 3.836974 2.593827 2.447966 0.000000 20 H 2.710092 2.478633 3.068896 1.758774 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196029 1.211365 -0.227931 2 6 0 1.949909 -0.034031 0.217229 3 6 0 1.112783 -1.315487 -0.215972 4 6 0 -0.231232 -1.040907 0.262613 5 6 0 -1.100642 -0.132657 -0.381446 6 6 0 -0.236861 1.171956 0.259544 7 1 0 -0.312200 1.169392 1.346972 8 1 0 -0.862595 1.980197 -0.121645 9 6 0 -2.558009 -0.064850 0.034070 10 1 0 -3.101771 -0.903926 -0.402157 11 1 0 -2.670644 -0.106646 1.118380 12 1 0 -3.010949 0.857714 -0.328714 13 1 0 -0.940850 -0.044869 -1.454270 14 1 0 -0.501742 -1.378213 1.261859 15 1 0 1.544315 -2.195581 0.257429 16 1 0 1.150723 -1.394090 -1.302230 17 1 0 2.933239 -0.126211 -0.242691 18 1 0 2.079422 -0.045352 1.300201 19 1 0 1.675963 2.100306 0.192993 20 1 0 1.225217 1.314949 -1.314763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7000068 2.1169857 1.6244169 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.6469748004 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.196029 1.211365 -0.227931 2 C 2 1.9255 1.100 1.949909 -0.034031 0.217229 3 C 3 1.9255 1.100 1.112783 -1.315487 -0.215972 4 C 4 1.9255 1.100 -0.231232 -1.040907 0.262613 5 C 5 1.9255 1.100 -1.100642 -0.132657 -0.381446 6 C 6 1.9255 1.100 -0.236861 1.171956 0.259544 7 H 7 1.4430 1.100 -0.312200 1.169392 1.346972 8 H 8 1.4430 1.100 -0.862595 1.980197 -0.121645 9 C 9 1.9255 1.100 -2.558009 -0.064850 0.034070 10 H 10 1.4430 1.100 -3.101771 -0.903926 -0.402157 11 H 11 1.4430 1.100 -2.670644 -0.106646 1.118380 12 H 12 1.4430 1.100 -3.010949 0.857714 -0.328714 13 H 13 1.4430 1.100 -0.940850 -0.044869 -1.454270 14 H 14 1.4430 1.100 -0.501742 -1.378213 1.261859 15 H 15 1.4430 1.100 1.544315 -2.195581 0.257429 16 H 16 1.4430 1.100 1.150723 -1.394090 -1.302230 17 H 17 1.4430 1.100 2.933239 -0.126211 -0.242691 18 H 18 1.4430 1.100 2.079422 -0.045352 1.300201 19 H 19 1.4430 1.100 1.675963 2.100306 0.192993 20 H 20 1.4430 1.100 1.225217 1.314949 -1.314763 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.28D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557319/Gau-13225.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000012 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1352 523. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1375 559. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -274.436786741 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016069 -0.000008622 0.000010953 2 6 0.000013605 -0.000001585 -0.000003112 3 6 -0.000013424 0.000007223 -0.000012896 4 6 0.000000549 -0.000001387 -0.000006441 5 6 0.000067530 -0.000006972 -0.000018206 6 6 -0.000027983 0.000007073 0.000038395 7 1 -0.000004629 -0.000004103 -0.000001010 8 1 -0.000003092 -0.000010303 0.000003170 9 6 -0.000015487 0.000013664 0.000009679 10 1 -0.000001735 0.000002228 -0.000008871 11 1 -0.000000017 0.000001000 -0.000002812 12 1 -0.000004253 -0.000002716 -0.000004628 13 1 -0.000011638 -0.000002411 -0.000002202 14 1 -0.000002709 0.000001931 -0.000009517 15 1 0.000018302 0.000006118 -0.000000982 16 1 0.000004677 0.000000946 -0.000000740 17 1 -0.000001220 -0.000003147 0.000001946 18 1 0.000002877 0.000001204 0.000007562 19 1 -0.000000257 0.000001572 0.000000528 20 1 -0.000005026 -0.000001712 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067530 RMS 0.000012862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025415 RMS 0.000005376 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.20D-08 DEPred=-5.10D-08 R= 1.80D+00 Trust test= 1.80D+00 RLast= 3.43D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00306 0.00470 0.00635 0.01488 0.01774 Eigenvalues --- 0.02650 0.02886 0.03539 0.03855 0.04564 Eigenvalues --- 0.04681 0.05009 0.05201 0.05548 0.05642 Eigenvalues --- 0.05799 0.06265 0.06693 0.07273 0.07499 Eigenvalues --- 0.07849 0.08060 0.08353 0.08669 0.09571 Eigenvalues --- 0.11854 0.12180 0.14790 0.15310 0.15999 Eigenvalues --- 0.16013 0.16373 0.17087 0.18455 0.21403 Eigenvalues --- 0.24250 0.28830 0.29441 0.31060 0.33911 Eigenvalues --- 0.34146 0.34221 0.34259 0.34291 0.34299 Eigenvalues --- 0.34339 0.34364 0.34428 0.34446 0.34482 Eigenvalues --- 0.34535 0.35575 0.36563 0.42064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.80076354D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.78626 -0.81772 0.03146 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032498 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87680 -0.00001 -0.00005 -0.00000 -0.00005 2.87675 R2 2.86115 -0.00000 -0.00002 -0.00001 -0.00003 2.86112 R3 2.06813 -0.00000 -0.00000 -0.00000 -0.00000 2.06813 R4 2.06386 0.00000 -0.00000 0.00001 0.00001 2.06387 R5 3.00613 -0.00000 -0.00027 0.00007 -0.00020 3.00594 R6 2.05881 -0.00000 0.00002 -0.00001 0.00000 2.05882 R7 2.06121 0.00000 0.00001 0.00001 0.00001 2.06123 R8 2.74552 0.00000 0.00009 0.00002 0.00011 2.74563 R9 2.05702 0.00000 0.00000 0.00000 0.00001 2.05703 R10 2.05935 -0.00000 0.00003 -0.00001 0.00003 2.05937 R11 2.66954 -0.00001 0.00003 -0.00006 -0.00003 2.66950 R12 2.05750 -0.00000 -0.00000 -0.00000 -0.00001 2.05749 R13 3.19526 0.00003 -0.00005 0.00019 0.00015 3.19541 R14 2.86664 -0.00002 -0.00011 -0.00003 -0.00013 2.86651 R15 2.05641 -0.00001 -0.00000 -0.00001 -0.00001 2.05640 R16 2.05987 0.00000 0.00002 0.00000 0.00002 2.05990 R17 2.06154 -0.00000 0.00003 -0.00001 0.00002 2.06155 R18 2.06147 -0.00000 -0.00000 0.00001 0.00000 2.06147 R19 2.06159 -0.00000 -0.00001 0.00001 0.00000 2.06159 R20 2.05962 0.00000 0.00002 -0.00001 0.00001 2.05963 A1 1.93181 -0.00001 -0.00002 -0.00012 -0.00014 1.93167 A2 1.91225 0.00001 0.00003 0.00008 0.00011 1.91236 A3 1.93409 0.00000 0.00002 0.00002 0.00004 1.93412 A4 1.88844 0.00000 -0.00000 0.00004 0.00004 1.88849 A5 1.92640 0.00000 -0.00003 0.00001 -0.00001 1.92639 A6 1.86919 -0.00000 0.00000 -0.00003 -0.00003 1.86916 A7 1.89524 0.00000 -0.00002 -0.00000 -0.00002 1.89521 A8 1.97440 -0.00000 0.00004 -0.00005 -0.00001 1.97439 A9 1.93652 -0.00000 -0.00001 -0.00001 -0.00002 1.93650 A10 1.86696 0.00000 0.00006 0.00007 0.00013 1.86708 A11 1.90128 -0.00000 -0.00005 0.00003 -0.00001 1.90127 A12 1.88714 -0.00000 -0.00002 -0.00003 -0.00005 1.88709 A13 1.81817 0.00000 0.00015 0.00008 0.00022 1.81840 A14 1.90102 0.00000 0.00020 -0.00002 0.00018 1.90120 A15 1.88728 0.00001 0.00008 0.00002 0.00010 1.88738 A16 1.95657 -0.00000 -0.00007 -0.00006 -0.00013 1.95644 A17 1.95432 -0.00000 -0.00016 0.00000 -0.00016 1.95416 A18 1.94055 -0.00000 -0.00016 -0.00001 -0.00017 1.94038 A19 2.14202 0.00001 -0.00003 -0.00001 -0.00004 2.14198 A20 2.06418 0.00000 0.00013 -0.00002 0.00011 2.06429 A21 2.05410 -0.00001 -0.00003 -0.00003 -0.00006 2.05403 A22 1.57963 -0.00002 -0.00029 -0.00013 -0.00042 1.57921 A23 2.08877 0.00000 0.00001 0.00001 0.00002 2.08879 A24 1.99432 0.00000 0.00000 0.00005 0.00005 1.99437 A25 1.93099 0.00001 0.00011 -0.00000 0.00010 1.93110 A26 1.80953 -0.00000 -0.00003 0.00002 -0.00001 1.80953 A27 1.99052 -0.00000 0.00011 0.00002 0.00013 1.99065 A28 1.96221 0.00001 -0.00011 0.00012 0.00001 1.96222 A29 1.96781 -0.00000 0.00001 -0.00001 0.00000 1.96782 A30 1.99440 -0.00000 0.00015 -0.00006 0.00009 1.99450 A31 1.91884 0.00000 0.00010 0.00007 0.00017 1.91901 A32 1.71748 -0.00001 -0.00004 -0.00009 -0.00013 1.71735 A33 1.88671 -0.00000 -0.00011 -0.00004 -0.00015 1.88655 A34 1.91236 0.00000 0.00000 -0.00001 -0.00000 1.91236 A35 1.94951 0.00000 -0.00000 0.00002 0.00001 1.94952 A36 1.92401 0.00000 -0.00000 -0.00000 -0.00001 1.92400 A37 1.89286 0.00000 0.00004 -0.00002 0.00003 1.89288 A38 1.88685 -0.00000 -0.00002 0.00001 -0.00002 1.88683 A39 1.89690 -0.00000 -0.00002 0.00000 -0.00001 1.89689 D1 0.91045 -0.00000 -0.00012 -0.00006 -0.00018 0.91027 D2 2.98012 0.00000 -0.00004 -0.00001 -0.00005 2.98008 D3 -1.17865 -0.00000 -0.00004 -0.00009 -0.00013 -1.17878 D4 2.99159 -0.00000 -0.00012 -0.00003 -0.00015 2.99145 D5 -1.22192 0.00000 -0.00004 0.00002 -0.00001 -1.22193 D6 0.90250 -0.00000 -0.00004 -0.00006 -0.00010 0.90239 D7 -1.23277 -0.00000 -0.00008 -0.00000 -0.00009 -1.23286 D8 0.83690 0.00000 -0.00000 0.00005 0.00005 0.83695 D9 2.96132 -0.00000 -0.00001 -0.00004 -0.00004 2.96127 D10 -1.08716 -0.00000 -0.00040 -0.00008 -0.00048 -1.08764 D11 1.09395 0.00000 -0.00035 0.00011 -0.00024 1.09371 D12 -3.02574 -0.00000 -0.00037 -0.00000 -0.00038 -3.02611 D13 3.10057 -0.00001 -0.00042 -0.00014 -0.00055 3.10002 D14 -1.00150 0.00000 -0.00037 0.00005 -0.00032 -1.00182 D15 1.16200 -0.00000 -0.00039 -0.00006 -0.00045 1.16155 D16 1.06051 -0.00001 -0.00041 -0.00013 -0.00054 1.05997 D17 -3.04156 0.00000 -0.00036 0.00005 -0.00030 -3.04186 D18 -0.87806 -0.00000 -0.00038 -0.00006 -0.00044 -0.87850 D19 -0.86733 -0.00000 0.00034 0.00001 0.00035 -0.86698 D20 -2.95806 0.00000 0.00025 0.00005 0.00029 -2.95777 D21 1.21420 0.00000 0.00027 0.00006 0.00033 1.21453 D22 -3.00363 -0.00000 0.00027 0.00003 0.00031 -3.00332 D23 1.18883 0.00000 0.00018 0.00008 0.00025 1.18908 D24 -0.92210 0.00000 0.00020 0.00008 0.00029 -0.92181 D25 1.24363 -0.00000 0.00029 0.00001 0.00030 1.24393 D26 -0.84710 0.00000 0.00019 0.00005 0.00024 -0.84686 D27 -2.95803 0.00000 0.00022 0.00006 0.00028 -2.95774 D28 1.32017 0.00001 -0.00009 0.00004 -0.00005 1.32013 D29 -1.58767 0.00001 -0.00044 0.00033 -0.00011 -1.58778 D30 -2.91024 0.00001 0.00020 0.00003 0.00023 -2.91001 D31 0.46510 0.00001 -0.00015 0.00032 0.00017 0.46527 D32 -0.71521 -0.00000 -0.00019 -0.00003 -0.00021 -0.71542 D33 2.66013 0.00000 -0.00054 0.00026 -0.00028 2.65985 D34 -1.32259 0.00000 -0.00020 0.00002 -0.00018 -1.32276 D35 2.96656 0.00000 -0.00015 0.00011 -0.00004 2.96652 D36 0.51474 -0.00000 -0.00036 -0.00001 -0.00038 0.51436 D37 1.58653 0.00000 0.00017 -0.00026 -0.00009 1.58644 D38 -0.40751 0.00000 0.00022 -0.00018 0.00004 -0.40746 D39 -2.85932 -0.00000 0.00001 -0.00030 -0.00029 -2.85962 D40 1.09633 0.00000 0.00048 0.00013 0.00061 1.09694 D41 -1.11139 -0.00000 0.00047 -0.00001 0.00046 -1.11092 D42 -3.08031 0.00000 0.00059 0.00006 0.00064 -3.07966 D43 -3.05460 0.00000 0.00039 0.00008 0.00047 -3.05413 D44 1.02087 -0.00000 0.00038 -0.00006 0.00032 1.02119 D45 -0.94805 0.00000 0.00050 0.00001 0.00050 -0.94755 D46 -0.91358 0.00001 0.00056 0.00012 0.00067 -0.91291 D47 -3.12129 -0.00000 0.00055 -0.00002 0.00053 -3.12076 D48 1.19297 0.00001 0.00066 0.00005 0.00071 1.19368 D49 -1.36000 -0.00001 0.00001 -0.00012 -0.00010 -1.36011 D50 0.73787 -0.00001 0.00007 -0.00013 -0.00006 0.73781 D51 2.84871 -0.00001 0.00004 -0.00012 -0.00007 2.84864 D52 3.12494 0.00001 0.00030 0.00005 0.00035 3.12528 D53 -1.06038 0.00001 0.00035 0.00004 0.00039 -1.05999 D54 1.05047 0.00001 0.00033 0.00005 0.00038 1.05084 D55 1.09322 0.00000 0.00019 0.00001 0.00020 1.09342 D56 -3.09210 0.00000 0.00024 0.00000 0.00025 -3.09185 D57 -0.98125 0.00000 0.00022 0.00001 0.00023 -0.98102 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.896450D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5223 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5141 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5908 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0895 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0907 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4529 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0885 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0898 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4127 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0888 -DE/DX = 0.0 ! ! R13 R(5,6) 1.6909 -DE/DX = 0.0 ! ! R14 R(5,9) 1.517 -DE/DX = 0.0 ! ! R15 R(5,13) 1.0882 -DE/DX = 0.0 ! ! R16 R(6,7) 1.09 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0909 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6846 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.5639 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.815 -DE/DX = 0.0 ! ! A4 A(6,1,19) 108.1999 -DE/DX = 0.0 ! ! A5 A(6,1,20) 110.3748 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.0966 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.589 -DE/DX = 0.0 ! ! A8 A(1,2,17) 113.1249 -DE/DX = 0.0 ! ! A9 A(1,2,18) 110.9544 -DE/DX = 0.0 ! ! A10 A(3,2,17) 106.9687 -DE/DX = 0.0 ! ! A11 A(3,2,18) 108.9354 -DE/DX = 0.0 ! ! A12 A(17,2,18) 108.125 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.1737 -DE/DX = 0.0 ! ! A14 A(2,3,15) 108.9203 -DE/DX = 0.0 ! ! A15 A(2,3,16) 108.1333 -DE/DX = 0.0 ! ! A16 A(4,3,15) 112.1033 -DE/DX = 0.0 ! ! A17 A(4,3,16) 111.9741 -DE/DX = 0.0 ! ! A18 A(15,3,16) 111.1852 -DE/DX = 0.0 ! ! A19 A(3,4,5) 122.7286 -DE/DX = 0.0 ! ! A20 A(3,4,14) 118.2687 -DE/DX = 0.0 ! ! A21 A(5,4,14) 117.691 -DE/DX = 0.0 ! ! A22 A(4,5,6) 90.5061 -DE/DX = 0.0 ! ! A23 A(4,5,9) 119.6777 -DE/DX = 0.0 ! ! A24 A(4,5,13) 114.2659 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.6377 -DE/DX = 0.0 ! ! A26 A(6,5,13) 103.6786 -DE/DX = 0.0 ! ! A27 A(9,5,13) 114.0483 -DE/DX = 0.0 ! ! A28 A(1,6,5) 112.4264 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.7473 -DE/DX = 0.0 ! ! A30 A(1,6,8) 114.2709 -DE/DX = 0.0 ! ! A31 A(5,6,7) 109.9415 -DE/DX = 0.0 ! ! A32 A(5,6,8) 98.4045 -DE/DX = 0.0 ! ! A33 A(7,6,8) 108.1004 -DE/DX = 0.0 ! ! A34 A(5,9,10) 109.5703 -DE/DX = 0.0 ! ! A35 A(5,9,11) 111.6987 -DE/DX = 0.0 ! ! A36 A(5,9,12) 110.2376 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.4527 -DE/DX = 0.0 ! ! A38 A(10,9,12) 108.1088 -DE/DX = 0.0 ! ! A39 A(11,9,12) 108.6845 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.1647 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 170.7484 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -67.5318 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 171.4057 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -70.0106 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) 51.7092 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -70.6327 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) 47.9511 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 169.6709 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -62.2898 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 62.6786 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -173.3619 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) 177.6497 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) -57.3819 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 66.5775 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 60.763 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -174.2686 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) -50.3092 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -49.6943 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -169.4846 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 69.5684 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -172.095 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 68.1147 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) -52.8323 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 71.2549 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) -48.5354 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -169.4824 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 75.6404 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) -90.967 -DE/DX = 0.0 ! ! D30 D(15,3,4,5) -166.7445 -DE/DX = 0.0 ! ! D31 D(15,3,4,14) 26.6481 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -40.9784 -DE/DX = 0.0 ! ! D33 D(16,3,4,14) 152.4142 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -75.7786 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 169.9712 -DE/DX = 0.0 ! ! D36 D(3,4,5,13) 29.4925 -DE/DX = 0.0 ! ! D37 D(14,4,5,6) 90.9017 -DE/DX = 0.0 ! ! D38 D(14,4,5,9) -23.3485 -DE/DX = 0.0 ! ! D39 D(14,4,5,13) -163.8272 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 62.8151 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -63.6777 -DE/DX = 0.0 ! ! D42 D(4,5,6,8) -176.4886 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) -175.0158 -DE/DX = 0.0 ! ! D44 D(9,5,6,7) 58.4914 -DE/DX = 0.0 ! ! D45 D(9,5,6,8) -54.3195 -DE/DX = 0.0 ! ! D46 D(13,5,6,1) -52.3441 -DE/DX = 0.0 ! ! D47 D(13,5,6,7) -178.8369 -DE/DX = 0.0 ! ! D48 D(13,5,6,8) 68.3522 -DE/DX = 0.0 ! ! D49 D(4,5,9,10) -77.9224 -DE/DX = 0.0 ! ! D50 D(4,5,9,11) 42.2767 -DE/DX = 0.0 ! ! D51 D(4,5,9,12) 163.2192 -DE/DX = 0.0 ! ! D52 D(6,5,9,10) 179.0456 -DE/DX = 0.0 ! ! D53 D(6,5,9,11) -60.7552 -DE/DX = 0.0 ! ! D54 D(6,5,9,12) 60.1872 -DE/DX = 0.0 ! ! D55 D(13,5,9,10) 62.6367 -DE/DX = 0.0 ! ! D56 D(13,5,9,11) -177.1642 -DE/DX = 0.0 ! ! D57 D(13,5,9,12) -56.2217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004848 -0.002871 -0.001255 2 6 0 0.006860 0.002769 1.521072 3 6 0 1.515254 -0.008775 2.026229 4 6 0 2.132343 -1.091322 1.279164 5 6 0 2.485507 -0.974570 -0.083645 6 6 0 0.862999 -1.131219 -0.533011 7 1 0 0.491074 -2.114853 -0.246100 8 1 0 0.995790 -1.121662 -1.615775 9 6 0 3.327730 -2.054244 -0.736435 10 1 0 4.372235 -1.926832 -0.448691 11 1 0 3.006360 -3.052800 -0.436823 12 1 0 3.263586 -1.977784 -1.821761 13 1 0 2.742072 0.036351 -0.394132 14 1 0 2.127776 -2.088158 1.717049 15 1 0 1.526805 -0.192823 3.099023 16 1 0 1.960278 0.956908 1.787512 17 1 0 -0.464098 0.888402 1.946294 18 1 0 -0.505102 -0.876082 1.915086 19 1 0 -1.016613 -0.149248 -0.365837 20 1 0 0.351433 0.955730 -0.393363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522338 0.000000 3 C 2.528251 1.590777 0.000000 4 C 2.711169 2.402755 1.452864 0.000000 5 C 2.665457 3.110305 2.515098 1.412659 0.000000 6 C 1.514053 2.497631 2.869674 2.212873 1.690858 7 H 2.181017 2.800300 3.263126 2.463293 2.303129 8 H 2.200076 3.475936 3.843508 3.110200 2.142035 9 C 3.973685 4.511743 3.886043 2.533537 1.516961 10 H 4.793318 5.163315 4.238692 2.949691 2.144715 11 H 4.301264 4.708169 4.190002 2.748802 2.171420 12 H 4.223020 5.069850 4.662691 3.417786 2.152415 13 H 2.765553 3.339239 2.713902 2.107922 1.088205 14 H 3.436250 2.984739 2.189660 1.088781 2.147218 15 H 3.458924 2.199640 1.088528 2.117985 3.414617 16 H 2.818611 2.190254 1.089759 2.117373 2.740018 17 H 2.192538 1.089478 2.174661 3.332548 4.036272 18 H 2.166773 1.090748 2.201458 2.721551 3.598384 19 H 1.094408 2.151982 3.485981 3.675521 3.609104 20 H 1.092147 2.166085 2.852924 3.187383 2.894177 6 7 8 9 10 6 C 0.000000 7 H 1.090038 0.000000 8 H 1.090918 1.765552 0.000000 9 C 2.639746 2.879361 2.660995 0.000000 10 H 3.599284 3.890990 3.662071 1.090880 0.000000 11 H 2.880230 2.691243 3.026816 1.090945 1.770186 12 H 2.853132 3.191914 2.432750 1.089905 1.765508 13 H 2.216624 3.117144 2.425470 2.197898 2.552351 14 H 2.752847 2.556064 3.650099 2.731414 3.123147 15 H 3.809579 3.994595 4.834670 4.628062 4.867189 16 H 3.308946 3.966088 4.102810 4.160201 4.374254 17 H 3.462226 3.839074 4.342806 5.498560 6.087004 18 H 2.816021 2.682843 3.844471 4.807206 5.520863 19 H 2.127241 2.480133 2.560800 4.758116 5.675064 20 H 2.153267 3.077283 2.495004 4.246880 4.947633 11 12 13 14 15 11 H 0.000000 12 H 1.771970 0.000000 13 H 3.100731 2.523260 0.000000 14 H 2.518255 3.718255 3.057447 0.000000 15 H 4.782338 5.515125 3.705607 2.421428 0.000000 16 H 4.703160 4.830929 2.493631 3.050482 1.797175 17 H 5.766837 6.025685 4.059940 3.953514 2.541953 18 H 4.753940 5.420404 4.087684 2.905236 2.448917 19 H 4.961851 4.876818 3.763371 4.240869 4.298386 20 H 4.808206 4.373381 2.561330 4.107857 3.859719 16 17 18 19 20 16 H 0.000000 17 H 2.430536 0.000000 18 H 3.074772 1.765236 0.000000 19 H 3.836974 2.593827 2.447966 0.000000 20 H 2.710092 2.478633 3.068896 1.758774 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196029 1.211365 -0.227931 2 6 0 1.949909 -0.034031 0.217229 3 6 0 1.112783 -1.315487 -0.215972 4 6 0 -0.231232 -1.040907 0.262613 5 6 0 -1.100642 -0.132657 -0.381446 6 6 0 -0.236861 1.171956 0.259544 7 1 0 -0.312200 1.169392 1.346972 8 1 0 -0.862595 1.980197 -0.121645 9 6 0 -2.558009 -0.064850 0.034070 10 1 0 -3.101771 -0.903926 -0.402157 11 1 0 -2.670644 -0.106646 1.118380 12 1 0 -3.010949 0.857714 -0.328714 13 1 0 -0.940850 -0.044869 -1.454270 14 1 0 -0.501742 -1.378213 1.261859 15 1 0 1.544315 -2.195581 0.257429 16 1 0 1.150723 -1.394090 -1.302230 17 1 0 2.933239 -0.126211 -0.242691 18 1 0 2.079422 -0.045352 1.300201 19 1 0 1.675963 2.100306 0.192993 20 1 0 1.225217 1.314949 -1.314763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7000068 2.1169857 1.6244169 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.29559 -10.24083 -10.23682 -10.21726 -10.21296 Alpha occ. eigenvalues -- -10.19794 -10.18765 -0.91348 -0.81747 -0.79404 Alpha occ. eigenvalues -- -0.72365 -0.65662 -0.63004 -0.61187 -0.52623 Alpha occ. eigenvalues -- -0.51201 -0.49061 -0.46779 -0.45030 -0.44480 Alpha occ. eigenvalues -- -0.41950 -0.41011 -0.39892 -0.38288 -0.37151 Alpha occ. eigenvalues -- -0.36858 -0.35739 Alpha virt. eigenvalues -- -0.13764 0.00139 0.00907 0.01372 0.02047 Alpha virt. eigenvalues -- 0.03749 0.04661 0.04939 0.05342 0.05583 Alpha virt. eigenvalues -- 0.05787 0.06868 0.08360 0.08580 0.08846 Alpha virt. eigenvalues -- 0.09079 0.09933 0.10846 0.12142 0.12454 Alpha virt. eigenvalues -- 0.13339 0.13757 0.14386 0.14823 0.15319 Alpha virt. eigenvalues -- 0.15491 0.15826 0.16515 0.17654 0.17879 Alpha virt. eigenvalues -- 0.18536 0.19799 0.20170 0.20994 0.21720 Alpha virt. eigenvalues -- 0.21926 0.22873 0.23795 0.23938 0.24574 Alpha virt. eigenvalues -- 0.25462 0.26317 0.27079 0.27969 0.29507 Alpha virt. eigenvalues -- 0.30282 0.30606 0.32210 0.36812 0.37616 Alpha virt. eigenvalues -- 0.38417 0.39217 0.41081 0.42047 0.44552 Alpha virt. eigenvalues -- 0.45570 0.46888 0.47549 0.48405 0.49423 Alpha virt. eigenvalues -- 0.51592 0.52364 0.53536 0.55070 0.55896 Alpha virt. eigenvalues -- 0.57450 0.58004 0.58938 0.60136 0.60976 Alpha virt. eigenvalues -- 0.61506 0.62682 0.62867 0.63951 0.64235 Alpha virt. eigenvalues -- 0.66031 0.67393 0.68502 0.69847 0.70784 Alpha virt. eigenvalues -- 0.71187 0.71997 0.72586 0.73268 0.78508 Alpha virt. eigenvalues -- 0.80179 0.82444 0.83307 0.84674 0.86721 Alpha virt. eigenvalues -- 0.87745 0.89064 0.91656 0.93896 0.96827 Alpha virt. eigenvalues -- 0.97446 0.99870 1.02662 1.04084 1.07037 Alpha virt. eigenvalues -- 1.10019 1.13610 1.13897 1.15911 1.18320 Alpha virt. eigenvalues -- 1.21177 1.21632 1.23339 1.24075 1.25791 Alpha virt. eigenvalues -- 1.28477 1.29432 1.31034 1.31813 1.33039 Alpha virt. eigenvalues -- 1.34176 1.35033 1.37408 1.38050 1.38965 Alpha virt. eigenvalues -- 1.42010 1.43611 1.47125 1.49475 1.54654 Alpha virt. eigenvalues -- 1.55499 1.67963 1.70232 1.73377 1.75091 Alpha virt. eigenvalues -- 1.78663 1.79784 1.82457 1.85687 1.88009 Alpha virt. eigenvalues -- 1.90845 1.91847 1.98731 2.01821 2.02262 Alpha virt. eigenvalues -- 2.06650 2.12937 2.15753 2.16726 2.18669 Alpha virt. eigenvalues -- 2.20230 2.21858 2.25347 2.26195 2.27195 Alpha virt. eigenvalues -- 2.28683 2.30824 2.33056 2.35345 2.37240 Alpha virt. eigenvalues -- 2.38108 2.39526 2.43271 2.44554 2.46891 Alpha virt. eigenvalues -- 2.48729 2.52714 2.56112 2.60958 2.64611 Alpha virt. eigenvalues -- 2.65713 2.66890 2.70242 2.71178 2.76525 Alpha virt. eigenvalues -- 2.77999 2.80087 2.81442 2.82361 2.84314 Alpha virt. eigenvalues -- 2.87557 2.89755 2.91418 2.94051 2.99503 Alpha virt. eigenvalues -- 3.00774 3.10513 3.15755 3.18909 3.20419 Alpha virt. eigenvalues -- 3.23477 3.23750 3.27339 3.30051 3.32455 Alpha virt. eigenvalues -- 3.35386 3.36348 3.42065 3.42541 3.43414 Alpha virt. eigenvalues -- 3.45723 3.47229 3.47756 3.50440 3.52841 Alpha virt. eigenvalues -- 3.53404 3.55612 3.56299 3.57904 3.58067 Alpha virt. eigenvalues -- 3.60603 3.62198 3.64042 3.66930 3.67812 Alpha virt. eigenvalues -- 3.70909 3.73935 3.75405 3.75860 3.79972 Alpha virt. eigenvalues -- 3.83551 3.86439 3.94774 4.01400 4.07348 Alpha virt. eigenvalues -- 4.12255 4.19819 4.21085 4.22631 4.25811 Alpha virt. eigenvalues -- 4.26825 4.28718 4.31630 4.41484 4.46780 Alpha virt. eigenvalues -- 4.51687 4.53299 4.82269 23.79179 23.85549 Alpha virt. eigenvalues -- 23.91481 23.93991 23.98459 24.01766 24.06731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.590429 -0.076337 -0.051476 0.302142 -0.057355 -0.066836 2 C -0.076337 5.491145 -0.001991 -0.207780 0.130263 0.042701 3 C -0.051476 -0.001991 5.619542 -0.024913 -0.032982 0.181297 4 C 0.302142 -0.207780 -0.024913 5.541386 0.187612 -0.213373 5 C -0.057355 0.130263 -0.032982 0.187612 5.005031 0.098804 6 C -0.066836 0.042701 0.181297 -0.213373 0.098804 5.439217 7 H -0.057705 -0.001514 0.008629 -0.019906 -0.040227 0.472721 8 H -0.008782 0.011125 0.000758 -0.000131 -0.041387 0.405345 9 C -0.096372 0.056307 -0.050830 -0.125818 0.224884 -0.018870 10 H 0.001849 -0.001993 -0.006035 -0.013048 -0.025805 0.009941 11 H -0.000980 0.002082 0.007194 -0.026534 -0.010387 -0.005774 12 H -0.003802 0.001354 -0.001375 0.012680 -0.042383 -0.017944 13 H -0.026913 0.025386 -0.022484 -0.067424 0.443407 -0.012484 14 H 0.016596 -0.003034 -0.033242 0.424243 -0.038876 -0.017760 15 H 0.004483 -0.025011 0.452190 -0.061675 0.000226 0.003158 16 H -0.009140 -0.032138 0.450158 -0.063421 -0.005030 0.011245 17 H -0.038110 0.413916 -0.025013 0.000525 0.001121 0.013483 18 H -0.053619 0.475961 -0.075498 0.003863 0.012559 -0.008188 19 H 0.450219 -0.048364 0.010153 0.014160 -0.000085 -0.056682 20 H 0.473731 -0.055029 -0.013972 0.002362 0.001678 -0.056490 7 8 9 10 11 12 1 C -0.057705 -0.008782 -0.096372 0.001849 -0.000980 -0.003802 2 C -0.001514 0.011125 0.056307 -0.001993 0.002082 0.001354 3 C 0.008629 0.000758 -0.050830 -0.006035 0.007194 -0.001375 4 C -0.019906 -0.000131 -0.125818 -0.013048 -0.026534 0.012680 5 C -0.040227 -0.041387 0.224884 -0.025805 -0.010387 -0.042383 6 C 0.472721 0.405345 -0.018870 0.009941 -0.005774 -0.017944 7 H 0.474899 -0.026739 0.004625 -0.000349 0.001997 0.000096 8 H -0.026739 0.504471 -0.014534 0.000116 -0.000569 0.005642 9 C 0.004625 -0.014534 5.366865 0.410997 0.404014 0.425549 10 H -0.000349 0.000116 0.410997 0.511897 -0.025943 -0.022999 11 H 0.001997 -0.000569 0.404014 -0.025943 0.521139 -0.027438 12 H 0.000096 0.005642 0.425549 -0.022999 -0.027438 0.521778 13 H 0.003134 -0.005627 0.002136 -0.003851 0.005483 -0.005325 14 H -0.001826 0.000091 -0.001336 0.000254 0.004069 -0.000244 15 H 0.000020 0.000059 -0.001707 0.000013 0.000002 0.000012 16 H -0.000305 -0.000169 0.004768 0.000080 -0.000023 -0.000022 17 H -0.000119 -0.000254 -0.000339 0.000000 -0.000003 -0.000002 18 H 0.000425 -0.000235 0.002665 0.000004 -0.000045 -0.000001 19 H -0.005321 -0.001755 -0.003122 0.000005 0.000007 -0.000029 20 H 0.004846 -0.005955 0.002621 -0.000025 -0.000012 0.000049 13 14 15 16 17 18 1 C -0.026913 0.016596 0.004483 -0.009140 -0.038110 -0.053619 2 C 0.025386 -0.003034 -0.025011 -0.032138 0.413916 0.475961 3 C -0.022484 -0.033242 0.452190 0.450158 -0.025013 -0.075498 4 C -0.067424 0.424243 -0.061675 -0.063421 0.000525 0.003863 5 C 0.443407 -0.038876 0.000226 -0.005030 0.001121 0.012559 6 C -0.012484 -0.017760 0.003158 0.011245 0.013483 -0.008188 7 H 0.003134 -0.001826 0.000020 -0.000305 -0.000119 0.000425 8 H -0.005627 0.000091 0.000059 -0.000169 -0.000254 -0.000235 9 C 0.002136 -0.001336 -0.001707 0.004768 -0.000339 0.002665 10 H -0.003851 0.000254 0.000013 0.000080 0.000000 0.000004 11 H 0.005483 0.004069 0.000002 -0.000023 -0.000003 -0.000045 12 H -0.005325 -0.000244 0.000012 -0.000022 -0.000002 -0.000001 13 H 0.504022 0.004055 0.000055 0.000504 -0.000206 -0.000312 14 H 0.004055 0.458909 -0.005023 0.003891 -0.000124 -0.000751 15 H 0.000055 -0.005023 0.500548 -0.030536 -0.003263 -0.005157 16 H 0.000504 0.003891 -0.030536 0.498402 -0.006121 0.004505 17 H -0.000206 -0.000124 -0.003263 -0.006121 0.528917 -0.028867 18 H -0.000312 -0.000751 -0.005157 0.004505 -0.028867 0.514520 19 H 0.000215 0.000052 -0.000136 0.000053 -0.000929 -0.006605 20 H -0.000135 -0.000397 0.000024 -0.000425 -0.005949 0.005303 19 20 1 C 0.450219 0.473731 2 C -0.048364 -0.055029 3 C 0.010153 -0.013972 4 C 0.014160 0.002362 5 C -0.000085 0.001678 6 C -0.056682 -0.056490 7 H -0.005321 0.004846 8 H -0.001755 -0.005955 9 C -0.003122 0.002621 10 H 0.000005 -0.000025 11 H 0.000007 -0.000012 12 H -0.000029 0.000049 13 H 0.000215 -0.000135 14 H 0.000052 -0.000397 15 H -0.000136 0.000024 16 H 0.000053 -0.000425 17 H -0.000929 -0.005949 18 H -0.006605 0.005303 19 H 0.517923 -0.031665 20 H -0.031665 0.525364 Mulliken charges: 1 1 C -0.292023 2 C -0.197051 3 C -0.390107 4 C 0.335051 5 C 0.188933 6 C -0.203514 7 H 0.182620 8 H 0.178531 9 C -0.592503 10 H 0.164892 11 H 0.151720 12 H 0.154404 13 H 0.156366 14 H 0.190453 15 H 0.171718 16 H 0.173722 17 H 0.151337 18 H 0.159473 19 H 0.161904 20 H 0.154076 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023957 2 C 0.113759 3 C -0.044668 4 C 0.525503 5 C 0.345299 6 C 0.157636 9 C -0.121487 Electronic spatial extent (au): = 813.0446 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0247 Y= -1.0137 Z= 0.4434 Tot= 1.1067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9046 YY= -35.1567 ZZ= -38.8994 XY= -0.7656 XZ= 0.0319 YZ= -0.8799 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7490 YY= 0.4969 ZZ= -3.2459 XY= -0.7656 XZ= 0.0319 YZ= -0.8799 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8235 YYY= -1.8606 ZZZ= 0.7896 XYY= 2.1426 XXY= -1.5929 XXZ= -1.3130 XZZ= -0.0246 YZZ= -1.8580 YYZ= 1.9361 XYZ= 1.1727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.4529 YYYY= -273.8071 ZZZZ= -95.0043 XXXY= -1.8851 XXXZ= 1.6262 YYYX= -5.6764 YYYZ= -4.3283 ZZZX= -2.4216 ZZZY= -1.1765 XXYY= -148.5366 XXZZ= -126.0023 YYZZ= -63.6592 XXYZ= -0.0165 YYXZ= 2.6977 ZZXY= 0.1400 N-N= 3.186469748004D+02 E-N=-1.261175223482D+03 KE= 2.730318611748D+02 B after Tr= 0.000941 0.000016 0.001254 Rot= 1.000000 0.000154 -0.000074 -0.000100 Ang= 0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 C,5,B8,6,A7,1,D6,0 H,9,B9,5,A8,6,D7,0 H,9,B10,5,A9,6,D8,0 H,9,B11,5,A10,6,D9,0 H,5,B12,6,A11,1,D10,0 H,4,B13,5,A12,6,D11,0 H,3,B14,4,A13,5,D12,0 H,3,B15,4,A14,5,D13,0 H,2,B16,1,A15,6,D14,0 H,2,B17,1,A16,6,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.52233826 B2=1.59077719 B3=1.45286403 B4=1.41265855 B5=1.51405348 B6=1.09003776 B7=1.09091767 B8=1.51696097 B9=1.09088037 B10=1.09094481 B11=1.08990499 B12=1.08820515 B13=1.08878104 B14=1.08852775 B15=1.08975857 B16=1.08947766 B17=1.09074754 B18=1.09440783 B19=1.09214742 A1=108.58901878 A2=104.17374933 A3=122.72856796 A4=110.68456313 A5=112.74731164 A6=114.27093054 A7=110.63772103 A8=109.57033539 A9=111.6986708 A10=110.23756194 A11=103.67860882 A12=117.69098837 A13=112.10334846 A14=111.97414612 A15=113.1248839 A16=110.95440881 A17=109.56390423 A18=110.8149635 D1=-49.69431116 D2=75.64038549 D3=52.16467567 D4=62.67863896 D5=-173.36194006 D6=-175.01580978 D7=179.04560868 D8=-60.75522043 D9=60.18722186 D10=-52.34410619 D11=90.90169975 D12=-166.74454979 D13=-40.97838677 D14=170.74840946 D15=-67.53180383 D16=171.40567318 D17=-70.63265672 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\29- Jan-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) G eom=Connectivity\\C7H13(+1) R 2-methylcyclohexylium\\1,1\C,0.004847728 6,-0.0028707928,-0.0012547857\C,0.0068595594,0.0027688284,1.5210716976 \C,1.5152543164,-0.008774528,2.0262291891\C,2.1323426606,-1.091322429, 1.2791643355\C,2.4855071246,-0.9745704481,-0.0836445374\C,0.8629989674 ,-1.1312189595,-0.5330111361\H,0.4910736982,-2.1148530491,-0.246100186 8\H,0.9957900189,-1.1216620419,-1.6157745337\C,3.3277302216,-2.0542442 935,-0.7364348655\H,4.3722346529,-1.926832208,-0.4486908385\H,3.006360 3443,-3.052800484,-0.4368226084\H,3.2635855936,-1.977783677,-1.8217606 803\H,2.7420716791,0.0363513153,-0.3941316898\H,2.1277764358,-2.088157 6089,1.7170489333\H,1.5268046835,-0.1928225284,3.0990225424\H,1.960277 8325,0.9569076236,1.7875122128\H,-0.4640982755,0.8884020082,1.94629419 31\H,-0.505102198,-0.8760817587,1.9150856504\H,-1.0166130628,-0.149248 3819,-0.3658366726\H,0.3514329282,0.9557302528,-0.3933628356\\Version= ES64L-G16RevC.01\State=1-A\HF=-274.4367867\RMSD=8.994e-09\RMSF=1.286e- 05\Dipole=0.1542038,-0.1399087,0.3824041\Quadrupole=0.0469402,-1.36500 05,1.3180603,-1.7108734,-0.5488795,0.8896347\PG=C01 [X(C7H13)]\\@ The archive entry for this job was punched. The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 1 hours 1 minutes 46.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 12.1 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 14:41:40 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-13362/557319/Gau-13225.chk" --------------------------------- C7H13(+1) R 2-methylcyclohexylium --------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0048477286,-0.0028707928,-0.0012547857 C,0,0.0068595594,0.0027688284,1.5210716976 C,0,1.5152543164,-0.008774528,2.0262291891 C,0,2.1323426606,-1.091322429,1.2791643355 C,0,2.4855071246,-0.9745704481,-0.0836445374 C,0,0.8629989674,-1.1312189595,-0.5330111361 H,0,0.4910736982,-2.1148530491,-0.2461001868 H,0,0.9957900189,-1.1216620419,-1.6157745337 C,0,3.3277302216,-2.0542442935,-0.7364348655 H,0,4.3722346529,-1.926832208,-0.4486908385 H,0,3.0063603443,-3.052800484,-0.4368226084 H,0,3.2635855936,-1.977783677,-1.8217606803 H,0,2.7420716791,0.0363513153,-0.3941316898 H,0,2.1277764358,-2.0881576089,1.7170489333 H,0,1.5268046835,-0.1928225284,3.0990225424 H,0,1.9602778325,0.9569076236,1.7875122128 H,0,-0.4640982755,0.8884020082,1.9462941931 H,0,-0.505102198,-0.8760817587,1.9150856504 H,0,-1.0166130628,-0.1492483819,-0.3658366726 H,0,0.3514329282,0.9557302528,-0.3933628356 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5223 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5141 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0921 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5908 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0895 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0907 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4529 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0898 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4127 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.6909 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.517 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.0882 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.09 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0909 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0909 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0909 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.6846 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.5639 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.815 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 108.1999 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 110.3748 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.0966 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.589 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 113.1249 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 110.9544 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 106.9687 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 108.9354 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 108.125 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 104.1737 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 108.9203 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 108.1333 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 112.1033 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 111.9741 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 111.1852 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 122.7286 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 118.2687 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 117.691 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 90.5061 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 119.6777 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 114.2659 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 110.6377 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 103.6786 calculate D2E/DX2 analytically ! ! A27 A(9,5,13) 114.0483 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 112.4264 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 112.7473 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 114.2709 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 109.9415 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 98.4045 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 108.1004 calculate D2E/DX2 analytically ! ! A34 A(5,9,10) 109.5703 calculate D2E/DX2 analytically ! ! A35 A(5,9,11) 111.6987 calculate D2E/DX2 analytically ! ! A36 A(5,9,12) 110.2376 calculate D2E/DX2 analytically ! ! A37 A(10,9,11) 108.4527 calculate D2E/DX2 analytically ! ! A38 A(10,9,12) 108.1088 calculate D2E/DX2 analytically ! ! A39 A(11,9,12) 108.6845 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.1647 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 170.7484 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -67.5318 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 171.4057 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,17) -70.0106 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) 51.7092 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -70.6327 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,17) 47.9511 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,18) 169.6709 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -62.2898 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 62.6786 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -173.3619 calculate D2E/DX2 analytically ! ! D13 D(19,1,6,5) 177.6497 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,7) -57.3819 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) 66.5775 calculate D2E/DX2 analytically ! ! D16 D(20,1,6,5) 60.763 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,7) -174.2686 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,8) -50.3092 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -49.6943 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -169.4846 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 69.5684 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -172.095 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,15) 68.1147 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,16) -52.8323 calculate D2E/DX2 analytically ! ! D25 D(18,2,3,4) 71.2549 calculate D2E/DX2 analytically ! ! D26 D(18,2,3,15) -48.5354 calculate D2E/DX2 analytically ! ! D27 D(18,2,3,16) -169.4824 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 75.6404 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) -90.967 calculate D2E/DX2 analytically ! ! D30 D(15,3,4,5) -166.7445 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,14) 26.6481 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) -40.9784 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,14) 152.4142 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -75.7786 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) 169.9712 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,13) 29.4925 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,6) 90.9017 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,9) -23.3485 calculate D2E/DX2 analytically ! ! D39 D(14,4,5,13) -163.8272 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 62.8151 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) -63.6777 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,8) -176.4886 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) -175.0158 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,7) 58.4914 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,8) -54.3195 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,1) -52.3441 calculate D2E/DX2 analytically ! ! D47 D(13,5,6,7) -178.8369 calculate D2E/DX2 analytically ! ! D48 D(13,5,6,8) 68.3522 calculate D2E/DX2 analytically ! ! D49 D(4,5,9,10) -77.9224 calculate D2E/DX2 analytically ! ! D50 D(4,5,9,11) 42.2767 calculate D2E/DX2 analytically ! ! D51 D(4,5,9,12) 163.2192 calculate D2E/DX2 analytically ! ! D52 D(6,5,9,10) 179.0456 calculate D2E/DX2 analytically ! ! D53 D(6,5,9,11) -60.7552 calculate D2E/DX2 analytically ! ! D54 D(6,5,9,12) 60.1872 calculate D2E/DX2 analytically ! ! D55 D(13,5,9,10) 62.6367 calculate D2E/DX2 analytically ! ! D56 D(13,5,9,11) -177.1642 calculate D2E/DX2 analytically ! ! D57 D(13,5,9,12) -56.2217 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 0.004848 -0.002871 -0.001255 2 6 0 0.006860 0.002769 1.521072 3 6 0 1.515254 -0.008775 2.026229 4 6 0 2.132343 -1.091322 1.279164 5 6 0 2.485507 -0.974570 -0.083645 6 6 0 0.862999 -1.131219 -0.533011 7 1 0 0.491074 -2.114853 -0.246100 8 1 0 0.995790 -1.121662 -1.615775 9 6 0 3.327730 -2.054244 -0.736435 10 1 0 4.372235 -1.926832 -0.448691 11 1 0 3.006360 -3.052800 -0.436823 12 1 0 3.263586 -1.977784 -1.821761 13 1 0 2.742072 0.036351 -0.394132 14 1 0 2.127776 -2.088158 1.717049 15 1 0 1.526805 -0.192823 3.099023 16 1 0 1.960278 0.956908 1.787512 17 1 0 -0.464098 0.888402 1.946294 18 1 0 -0.505102 -0.876082 1.915086 19 1 0 -1.016613 -0.149248 -0.365837 20 1 0 0.351433 0.955730 -0.393363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522338 0.000000 3 C 2.528251 1.590777 0.000000 4 C 2.711169 2.402755 1.452864 0.000000 5 C 2.665457 3.110305 2.515098 1.412659 0.000000 6 C 1.514053 2.497631 2.869674 2.212873 1.690858 7 H 2.181017 2.800300 3.263126 2.463293 2.303129 8 H 2.200076 3.475936 3.843508 3.110200 2.142035 9 C 3.973685 4.511743 3.886043 2.533537 1.516961 10 H 4.793318 5.163315 4.238692 2.949691 2.144715 11 H 4.301264 4.708169 4.190002 2.748802 2.171420 12 H 4.223020 5.069850 4.662691 3.417786 2.152415 13 H 2.765553 3.339239 2.713902 2.107922 1.088205 14 H 3.436250 2.984739 2.189660 1.088781 2.147218 15 H 3.458924 2.199640 1.088528 2.117985 3.414617 16 H 2.818611 2.190254 1.089759 2.117373 2.740018 17 H 2.192538 1.089478 2.174661 3.332548 4.036272 18 H 2.166773 1.090748 2.201458 2.721551 3.598384 19 H 1.094408 2.151982 3.485981 3.675521 3.609104 20 H 1.092147 2.166085 2.852924 3.187383 2.894177 6 7 8 9 10 6 C 0.000000 7 H 1.090038 0.000000 8 H 1.090918 1.765552 0.000000 9 C 2.639746 2.879361 2.660995 0.000000 10 H 3.599284 3.890990 3.662071 1.090880 0.000000 11 H 2.880230 2.691243 3.026816 1.090945 1.770186 12 H 2.853132 3.191914 2.432750 1.089905 1.765508 13 H 2.216624 3.117144 2.425470 2.197898 2.552351 14 H 2.752847 2.556064 3.650099 2.731414 3.123147 15 H 3.809579 3.994595 4.834670 4.628062 4.867189 16 H 3.308946 3.966088 4.102810 4.160201 4.374254 17 H 3.462226 3.839074 4.342806 5.498560 6.087004 18 H 2.816021 2.682843 3.844471 4.807206 5.520863 19 H 2.127241 2.480133 2.560800 4.758116 5.675064 20 H 2.153267 3.077283 2.495004 4.246880 4.947633 11 12 13 14 15 11 H 0.000000 12 H 1.771970 0.000000 13 H 3.100731 2.523260 0.000000 14 H 2.518255 3.718255 3.057447 0.000000 15 H 4.782338 5.515125 3.705607 2.421428 0.000000 16 H 4.703160 4.830929 2.493631 3.050482 1.797175 17 H 5.766837 6.025685 4.059940 3.953514 2.541953 18 H 4.753940 5.420404 4.087684 2.905236 2.448917 19 H 4.961851 4.876818 3.763371 4.240869 4.298386 20 H 4.808206 4.373381 2.561330 4.107857 3.859719 16 17 18 19 20 16 H 0.000000 17 H 2.430536 0.000000 18 H 3.074772 1.765236 0.000000 19 H 3.836974 2.593827 2.447966 0.000000 20 H 2.710092 2.478633 3.068896 1.758774 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196029 1.211365 -0.227931 2 6 0 1.949909 -0.034031 0.217229 3 6 0 1.112783 -1.315487 -0.215972 4 6 0 -0.231232 -1.040907 0.262613 5 6 0 -1.100642 -0.132657 -0.381446 6 6 0 -0.236861 1.171956 0.259544 7 1 0 -0.312200 1.169392 1.346972 8 1 0 -0.862595 1.980197 -0.121645 9 6 0 -2.558009 -0.064850 0.034070 10 1 0 -3.101771 -0.903926 -0.402157 11 1 0 -2.670644 -0.106646 1.118380 12 1 0 -3.010949 0.857714 -0.328714 13 1 0 -0.940850 -0.044869 -1.454270 14 1 0 -0.501742 -1.378213 1.261859 15 1 0 1.544315 -2.195581 0.257429 16 1 0 1.150723 -1.394090 -1.302230 17 1 0 2.933239 -0.126211 -0.242691 18 1 0 2.079422 -0.045352 1.300201 19 1 0 1.675963 2.100306 0.192993 20 1 0 1.225217 1.314949 -1.314763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7000068 2.1169857 1.6244169 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.6469748004 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.196029 1.211365 -0.227931 2 C 2 1.9255 1.100 1.949909 -0.034031 0.217229 3 C 3 1.9255 1.100 1.112783 -1.315487 -0.215972 4 C 4 1.9255 1.100 -0.231232 -1.040907 0.262613 5 C 5 1.9255 1.100 -1.100642 -0.132657 -0.381446 6 C 6 1.9255 1.100 -0.236861 1.171956 0.259544 7 H 7 1.4430 1.100 -0.312200 1.169392 1.346972 8 H 8 1.4430 1.100 -0.862595 1.980197 -0.121645 9 C 9 1.9255 1.100 -2.558009 -0.064850 0.034070 10 H 10 1.4430 1.100 -3.101771 -0.903926 -0.402157 11 H 11 1.4430 1.100 -2.670644 -0.106646 1.118380 12 H 12 1.4430 1.100 -3.010949 0.857714 -0.328714 13 H 13 1.4430 1.100 -0.940850 -0.044869 -1.454270 14 H 14 1.4430 1.100 -0.501742 -1.378213 1.261859 15 H 15 1.4430 1.100 1.544315 -2.195581 0.257429 16 H 16 1.4430 1.100 1.150723 -1.394090 -1.302230 17 H 17 1.4430 1.100 2.933239 -0.126211 -0.242691 18 H 18 1.4430 1.100 2.079422 -0.045352 1.300201 19 H 19 1.4430 1.100 1.675963 2.100306 0.192993 20 H 20 1.4430 1.100 1.225217 1.314949 -1.314763 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.28D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557319/Gau-13225.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1352 523. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 1375 559. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -274.436786741 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.89642172D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=653394928. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 7.12D+01 4.04D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 8.34D+00 3.71D-01. 60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 8.01D-02 3.82D-02. 60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.83D-04 1.19D-03. 60 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.66D-07 3.88D-05. 30 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.34D-10 1.48D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 1.72D-13 3.86D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 333 with 63 vectors. Isotropic polarizability for W= 0.000000 100.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.29559 -10.24083 -10.23682 -10.21726 -10.21296 Alpha occ. eigenvalues -- -10.19794 -10.18765 -0.91348 -0.81747 -0.79404 Alpha occ. eigenvalues -- -0.72365 -0.65662 -0.63004 -0.61187 -0.52623 Alpha occ. eigenvalues -- -0.51201 -0.49061 -0.46779 -0.45030 -0.44480 Alpha occ. eigenvalues -- -0.41950 -0.41011 -0.39892 -0.38288 -0.37151 Alpha occ. eigenvalues -- -0.36858 -0.35739 Alpha virt. eigenvalues -- -0.13764 0.00139 0.00907 0.01372 0.02047 Alpha virt. eigenvalues -- 0.03749 0.04661 0.04939 0.05342 0.05583 Alpha virt. eigenvalues -- 0.05787 0.06868 0.08360 0.08580 0.08846 Alpha virt. eigenvalues -- 0.09079 0.09933 0.10846 0.12142 0.12454 Alpha virt. eigenvalues -- 0.13339 0.13757 0.14386 0.14823 0.15319 Alpha virt. eigenvalues -- 0.15491 0.15826 0.16515 0.17654 0.17879 Alpha virt. eigenvalues -- 0.18536 0.19799 0.20170 0.20994 0.21720 Alpha virt. eigenvalues -- 0.21926 0.22873 0.23795 0.23938 0.24574 Alpha virt. eigenvalues -- 0.25462 0.26317 0.27079 0.27969 0.29507 Alpha virt. eigenvalues -- 0.30282 0.30606 0.32210 0.36812 0.37616 Alpha virt. eigenvalues -- 0.38417 0.39217 0.41081 0.42047 0.44552 Alpha virt. eigenvalues -- 0.45570 0.46888 0.47549 0.48405 0.49423 Alpha virt. eigenvalues -- 0.51592 0.52364 0.53536 0.55070 0.55896 Alpha virt. eigenvalues -- 0.57450 0.58004 0.58938 0.60136 0.60976 Alpha virt. eigenvalues -- 0.61506 0.62682 0.62867 0.63951 0.64235 Alpha virt. eigenvalues -- 0.66031 0.67393 0.68502 0.69847 0.70784 Alpha virt. eigenvalues -- 0.71187 0.71997 0.72586 0.73268 0.78508 Alpha virt. eigenvalues -- 0.80179 0.82444 0.83307 0.84674 0.86721 Alpha virt. eigenvalues -- 0.87745 0.89064 0.91656 0.93896 0.96827 Alpha virt. eigenvalues -- 0.97446 0.99870 1.02662 1.04084 1.07037 Alpha virt. eigenvalues -- 1.10019 1.13610 1.13897 1.15911 1.18320 Alpha virt. eigenvalues -- 1.21177 1.21632 1.23339 1.24075 1.25791 Alpha virt. eigenvalues -- 1.28477 1.29432 1.31034 1.31813 1.33039 Alpha virt. eigenvalues -- 1.34176 1.35033 1.37408 1.38050 1.38965 Alpha virt. eigenvalues -- 1.42010 1.43611 1.47125 1.49475 1.54654 Alpha virt. eigenvalues -- 1.55499 1.67963 1.70232 1.73377 1.75091 Alpha virt. eigenvalues -- 1.78663 1.79784 1.82457 1.85687 1.88009 Alpha virt. eigenvalues -- 1.90845 1.91847 1.98731 2.01821 2.02262 Alpha virt. eigenvalues -- 2.06650 2.12937 2.15753 2.16726 2.18669 Alpha virt. eigenvalues -- 2.20230 2.21858 2.25347 2.26195 2.27195 Alpha virt. eigenvalues -- 2.28683 2.30824 2.33056 2.35345 2.37240 Alpha virt. eigenvalues -- 2.38108 2.39526 2.43271 2.44554 2.46891 Alpha virt. eigenvalues -- 2.48729 2.52714 2.56112 2.60958 2.64611 Alpha virt. eigenvalues -- 2.65713 2.66890 2.70242 2.71178 2.76525 Alpha virt. eigenvalues -- 2.77999 2.80087 2.81442 2.82361 2.84314 Alpha virt. eigenvalues -- 2.87557 2.89755 2.91418 2.94051 2.99503 Alpha virt. eigenvalues -- 3.00774 3.10513 3.15755 3.18909 3.20419 Alpha virt. eigenvalues -- 3.23477 3.23750 3.27339 3.30051 3.32455 Alpha virt. eigenvalues -- 3.35386 3.36348 3.42065 3.42541 3.43414 Alpha virt. eigenvalues -- 3.45723 3.47229 3.47756 3.50440 3.52841 Alpha virt. eigenvalues -- 3.53404 3.55612 3.56299 3.57904 3.58067 Alpha virt. eigenvalues -- 3.60603 3.62198 3.64042 3.66930 3.67812 Alpha virt. eigenvalues -- 3.70909 3.73935 3.75405 3.75860 3.79972 Alpha virt. eigenvalues -- 3.83551 3.86439 3.94774 4.01400 4.07348 Alpha virt. eigenvalues -- 4.12255 4.19819 4.21085 4.22631 4.25811 Alpha virt. eigenvalues -- 4.26825 4.28718 4.31630 4.41484 4.46780 Alpha virt. eigenvalues -- 4.51687 4.53299 4.82269 23.79179 23.85549 Alpha virt. eigenvalues -- 23.91481 23.93991 23.98459 24.01766 24.06731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.590429 -0.076337 -0.051476 0.302142 -0.057355 -0.066836 2 C -0.076337 5.491145 -0.001991 -0.207780 0.130263 0.042701 3 C -0.051476 -0.001991 5.619541 -0.024913 -0.032982 0.181297 4 C 0.302142 -0.207780 -0.024913 5.541385 0.187612 -0.213373 5 C -0.057355 0.130263 -0.032982 0.187612 5.005031 0.098804 6 C -0.066836 0.042701 0.181297 -0.213373 0.098804 5.439218 7 H -0.057705 -0.001514 0.008629 -0.019906 -0.040227 0.472721 8 H -0.008782 0.011125 0.000758 -0.000131 -0.041387 0.405345 9 C -0.096372 0.056307 -0.050830 -0.125818 0.224884 -0.018870 10 H 0.001849 -0.001993 -0.006035 -0.013048 -0.025805 0.009941 11 H -0.000980 0.002082 0.007194 -0.026534 -0.010387 -0.005774 12 H -0.003802 0.001354 -0.001375 0.012680 -0.042383 -0.017944 13 H -0.026913 0.025386 -0.022484 -0.067424 0.443407 -0.012484 14 H 0.016596 -0.003034 -0.033242 0.424243 -0.038876 -0.017760 15 H 0.004483 -0.025011 0.452190 -0.061675 0.000226 0.003158 16 H -0.009140 -0.032138 0.450158 -0.063421 -0.005030 0.011245 17 H -0.038110 0.413916 -0.025013 0.000525 0.001121 0.013483 18 H -0.053619 0.475961 -0.075498 0.003863 0.012559 -0.008188 19 H 0.450219 -0.048364 0.010153 0.014160 -0.000085 -0.056682 20 H 0.473731 -0.055030 -0.013972 0.002362 0.001678 -0.056490 7 8 9 10 11 12 1 C -0.057705 -0.008782 -0.096372 0.001849 -0.000980 -0.003802 2 C -0.001514 0.011125 0.056307 -0.001993 0.002082 0.001354 3 C 0.008629 0.000758 -0.050830 -0.006035 0.007194 -0.001375 4 C -0.019906 -0.000131 -0.125818 -0.013048 -0.026534 0.012680 5 C -0.040227 -0.041387 0.224884 -0.025805 -0.010387 -0.042383 6 C 0.472721 0.405345 -0.018870 0.009941 -0.005774 -0.017944 7 H 0.474899 -0.026739 0.004625 -0.000349 0.001997 0.000096 8 H -0.026739 0.504471 -0.014534 0.000116 -0.000569 0.005642 9 C 0.004625 -0.014534 5.366866 0.410997 0.404014 0.425549 10 H -0.000349 0.000116 0.410997 0.511897 -0.025943 -0.022999 11 H 0.001997 -0.000569 0.404014 -0.025943 0.521139 -0.027438 12 H 0.000096 0.005642 0.425549 -0.022999 -0.027438 0.521778 13 H 0.003134 -0.005627 0.002136 -0.003851 0.005483 -0.005325 14 H -0.001826 0.000091 -0.001336 0.000254 0.004069 -0.000244 15 H 0.000020 0.000059 -0.001707 0.000013 0.000002 0.000012 16 H -0.000305 -0.000169 0.004768 0.000080 -0.000023 -0.000022 17 H -0.000119 -0.000254 -0.000339 0.000000 -0.000003 -0.000002 18 H 0.000425 -0.000235 0.002665 0.000004 -0.000045 -0.000001 19 H -0.005321 -0.001755 -0.003122 0.000005 0.000007 -0.000029 20 H 0.004846 -0.005955 0.002621 -0.000025 -0.000012 0.000049 13 14 15 16 17 18 1 C -0.026913 0.016596 0.004483 -0.009140 -0.038110 -0.053619 2 C 0.025386 -0.003034 -0.025011 -0.032138 0.413916 0.475961 3 C -0.022484 -0.033242 0.452190 0.450158 -0.025013 -0.075498 4 C -0.067424 0.424243 -0.061675 -0.063421 0.000525 0.003863 5 C 0.443407 -0.038876 0.000226 -0.005030 0.001121 0.012559 6 C -0.012484 -0.017760 0.003158 0.011245 0.013483 -0.008188 7 H 0.003134 -0.001826 0.000020 -0.000305 -0.000119 0.000425 8 H -0.005627 0.000091 0.000059 -0.000169 -0.000254 -0.000235 9 C 0.002136 -0.001336 -0.001707 0.004768 -0.000339 0.002665 10 H -0.003851 0.000254 0.000013 0.000080 0.000000 0.000004 11 H 0.005483 0.004069 0.000002 -0.000023 -0.000003 -0.000045 12 H -0.005325 -0.000244 0.000012 -0.000022 -0.000002 -0.000001 13 H 0.504022 0.004055 0.000055 0.000504 -0.000206 -0.000312 14 H 0.004055 0.458909 -0.005023 0.003891 -0.000124 -0.000751 15 H 0.000055 -0.005023 0.500548 -0.030536 -0.003263 -0.005157 16 H 0.000504 0.003891 -0.030536 0.498403 -0.006121 0.004505 17 H -0.000206 -0.000124 -0.003263 -0.006121 0.528917 -0.028867 18 H -0.000312 -0.000751 -0.005157 0.004505 -0.028867 0.514520 19 H 0.000215 0.000052 -0.000136 0.000053 -0.000929 -0.006605 20 H -0.000135 -0.000397 0.000024 -0.000425 -0.005949 0.005303 19 20 1 C 0.450219 0.473731 2 C -0.048364 -0.055030 3 C 0.010153 -0.013972 4 C 0.014160 0.002362 5 C -0.000085 0.001678 6 C -0.056682 -0.056490 7 H -0.005321 0.004846 8 H -0.001755 -0.005955 9 C -0.003122 0.002621 10 H 0.000005 -0.000025 11 H 0.000007 -0.000012 12 H -0.000029 0.000049 13 H 0.000215 -0.000135 14 H 0.000052 -0.000397 15 H -0.000136 0.000024 16 H 0.000053 -0.000425 17 H -0.000929 -0.005949 18 H -0.006605 0.005303 19 H 0.517923 -0.031665 20 H -0.031665 0.525364 Mulliken charges: 1 1 C -0.292023 2 C -0.197050 3 C -0.390107 4 C 0.335051 5 C 0.188933 6 C -0.203515 7 H 0.182620 8 H 0.178531 9 C -0.592503 10 H 0.164892 11 H 0.151720 12 H 0.154404 13 H 0.156366 14 H 0.190453 15 H 0.171718 16 H 0.173721 17 H 0.151337 18 H 0.159473 19 H 0.161904 20 H 0.154076 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023957 2 C 0.113760 3 C -0.044668 4 C 0.525504 5 C 0.345298 6 C 0.157635 9 C -0.121487 APT charges: 1 1 C -0.060300 2 C 0.241234 3 C -0.247160 4 C 0.609920 5 C -0.123242 6 C 0.139369 7 H 0.012822 8 H 0.045322 9 C 0.087887 10 H 0.001876 11 H 0.010717 12 H 0.009386 13 H 0.038608 14 H 0.096439 15 H 0.064692 16 H 0.035766 17 H 0.012568 18 H -0.013859 19 H 0.043173 20 H -0.005219 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022346 2 C 0.239942 3 C -0.146702 4 C 0.706359 5 C -0.084634 6 C 0.197513 9 C 0.109867 Electronic spatial extent (au): = 813.0446 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0247 Y= -1.0137 Z= 0.4434 Tot= 1.1067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9046 YY= -35.1567 ZZ= -38.8994 XY= -0.7656 XZ= 0.0319 YZ= -0.8799 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7490 YY= 0.4969 ZZ= -3.2459 XY= -0.7656 XZ= 0.0319 YZ= -0.8799 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8234 YYY= -1.8606 ZZZ= 0.7896 XYY= 2.1426 XXY= -1.5929 XXZ= -1.3130 XZZ= -0.0246 YZZ= -1.8580 YYZ= 1.9361 XYZ= 1.1727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.4529 YYYY= -273.8071 ZZZZ= -95.0043 XXXY= -1.8851 XXXZ= 1.6262 YYYX= -5.6764 YYYZ= -4.3283 ZZZX= -2.4216 ZZZY= -1.1765 XXYY= -148.5366 XXZZ= -126.0023 YYZZ= -63.6592 XXYZ= -0.0165 YYXZ= 2.6977 ZZXY= 0.1400 N-N= 3.186469748004D+02 E-N=-1.261175224709D+03 KE= 2.730318615980D+02 Exact polarizability: 112.989 -1.761 103.675 0.137 -1.164 85.034 Approx polarizability: 117.408 -1.050 122.416 0.772 -1.848 98.189 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0001 0.0003 0.0007 14.2575 15.9627 24.3094 Low frequencies --- 93.7949 193.5716 197.3229 Diagonal vibrational polarizability: 111.7113295 90.1226150 3.4766751 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 -- 93.4692 193.5690 197.2608 Red. masses -- 2.7331 1.4021 1.8200 Frc consts -- 0.0141 0.0310 0.0417 IR Inten -- 47.0898 21.4597 35.4905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.05 0.02 0.00 0.06 -0.01 0.06 2 6 0.12 0.01 -0.15 -0.03 0.01 -0.06 0.06 -0.03 0.06 3 6 0.00 0.06 0.10 -0.01 -0.05 0.00 0.01 0.09 -0.05 4 6 -0.04 0.11 0.08 0.01 -0.07 0.02 -0.00 0.09 -0.02 5 6 -0.07 -0.07 -0.04 0.07 0.05 0.05 -0.10 -0.09 -0.08 6 6 0.07 -0.13 0.17 -0.03 0.02 0.06 0.03 -0.07 -0.04 7 1 0.18 -0.27 0.17 0.03 -0.04 0.06 -0.07 -0.04 -0.05 8 1 -0.05 -0.15 0.34 -0.03 0.06 0.15 0.01 -0.13 -0.13 9 6 -0.08 0.01 -0.13 0.04 0.03 -0.06 -0.05 0.01 0.06 10 1 -0.08 0.06 -0.23 0.16 -0.25 0.33 -0.06 -0.22 0.51 11 1 -0.16 -0.06 -0.14 -0.02 0.56 -0.04 0.09 0.49 0.09 12 1 -0.01 0.05 -0.11 -0.05 -0.20 -0.54 -0.15 -0.18 -0.30 13 1 0.04 0.02 -0.02 0.11 0.03 0.05 -0.14 -0.08 -0.08 14 1 -0.06 0.21 0.11 -0.04 -0.15 -0.02 0.08 0.20 0.03 15 1 -0.07 0.07 0.18 0.05 -0.01 0.01 -0.06 0.02 -0.11 16 1 -0.08 -0.13 0.11 -0.03 -0.06 0.00 0.00 0.13 -0.05 17 1 0.03 0.04 -0.35 -0.06 0.01 -0.13 0.09 0.01 0.11 18 1 0.35 0.05 -0.18 0.05 0.00 -0.07 -0.01 -0.06 0.06 19 1 -0.02 0.02 -0.03 -0.01 -0.00 0.01 -0.02 -0.00 0.13 20 1 -0.15 0.05 -0.01 -0.09 0.06 0.01 0.14 0.03 0.06 4 5 6 A A A Frequencies -- 277.3892 302.1281 331.3491 Red. masses -- 2.2751 1.9591 2.0353 Frc consts -- 0.1031 0.1054 0.1317 IR Inten -- 0.4878 1.0988 0.9267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.08 -0.03 0.05 0.11 0.01 -0.04 -0.08 2 6 -0.02 0.08 0.07 0.01 0.01 -0.08 -0.02 0.00 0.07 3 6 0.09 0.01 0.04 0.01 -0.02 -0.02 -0.00 0.08 -0.13 4 6 -0.00 -0.09 -0.10 0.04 -0.06 0.09 0.05 -0.03 0.12 5 6 -0.01 -0.05 -0.06 0.02 -0.12 0.02 -0.00 -0.07 0.14 6 6 -0.01 -0.13 0.04 -0.09 -0.03 -0.08 0.04 -0.01 0.04 7 1 0.12 -0.28 0.05 -0.26 0.09 -0.10 0.14 0.06 0.04 8 1 -0.10 -0.10 0.24 -0.06 -0.10 -0.28 0.00 -0.05 0.02 9 6 0.03 0.17 0.05 0.03 0.13 -0.01 -0.06 0.04 -0.09 10 1 -0.19 0.28 0.12 -0.17 0.30 -0.09 -0.04 0.08 -0.21 11 1 0.13 0.22 0.07 -0.00 0.09 -0.02 -0.30 0.06 -0.12 12 1 0.19 0.26 0.09 0.26 0.27 0.04 0.10 0.07 -0.21 13 1 -0.04 0.02 -0.06 0.04 -0.25 0.01 0.05 -0.12 0.14 14 1 -0.07 -0.20 -0.16 0.12 0.01 0.13 0.21 -0.05 0.15 15 1 0.09 0.05 0.11 0.10 0.00 -0.06 0.08 -0.02 -0.40 16 1 0.23 -0.01 0.05 -0.09 -0.02 -0.03 -0.15 0.34 -0.15 17 1 0.04 0.11 0.19 -0.05 0.06 -0.23 0.06 -0.00 0.25 18 1 -0.15 0.17 0.09 0.18 -0.08 -0.10 -0.22 0.01 0.09 19 1 -0.13 0.07 -0.23 -0.10 -0.02 0.35 0.02 0.03 -0.24 20 1 -0.16 -0.17 -0.10 0.09 0.28 0.14 -0.05 -0.20 -0.09 7 8 9 A A A Frequencies -- 422.0758 486.5674 541.2558 Red. masses -- 2.4292 2.4579 2.2828 Frc consts -- 0.2550 0.3428 0.3940 IR Inten -- 3.1496 1.4114 14.1438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.00 -0.09 -0.14 0.05 -0.05 -0.11 0.02 2 6 -0.11 -0.05 0.02 0.11 -0.04 0.01 0.10 0.00 0.04 3 6 -0.03 -0.07 -0.07 0.14 -0.06 -0.02 -0.08 0.14 0.03 4 6 0.11 0.18 0.06 0.11 0.06 -0.08 -0.07 -0.00 0.05 5 6 0.07 0.03 -0.09 -0.04 0.08 0.06 0.07 0.10 -0.01 6 6 -0.07 -0.07 0.05 -0.11 0.05 0.03 -0.08 -0.11 -0.06 7 1 -0.03 -0.17 0.05 -0.30 0.25 0.02 -0.16 -0.03 -0.06 8 1 -0.10 -0.03 0.18 0.06 0.06 -0.25 0.04 -0.02 -0.08 9 6 0.13 0.01 -0.01 -0.11 0.04 -0.01 0.12 -0.01 -0.00 10 1 0.10 0.01 0.03 -0.06 0.03 -0.06 0.16 -0.04 0.02 11 1 0.24 -0.03 0.00 -0.23 0.07 -0.02 0.20 -0.06 0.01 12 1 0.09 0.02 0.06 -0.06 0.03 -0.10 0.00 -0.03 0.08 13 1 0.07 -0.07 -0.09 -0.11 0.15 0.06 0.11 0.00 -0.02 14 1 0.28 0.63 0.26 0.20 0.11 -0.04 -0.22 -0.19 -0.05 15 1 -0.05 -0.05 -0.02 0.03 -0.06 0.09 -0.08 -0.02 -0.29 16 1 -0.08 -0.10 -0.07 0.27 -0.11 -0.01 -0.22 0.44 -0.00 17 1 -0.06 -0.01 0.14 0.04 0.11 -0.17 -0.03 -0.02 -0.24 18 1 -0.24 -0.07 0.03 0.28 -0.10 -0.01 0.36 -0.02 0.01 19 1 -0.06 -0.03 -0.07 -0.03 -0.03 -0.25 -0.14 0.02 -0.17 20 1 -0.15 -0.08 -0.01 -0.22 -0.37 0.02 -0.07 -0.29 -0.00 10 11 12 A A A Frequencies -- 589.2987 756.0849 815.0952 Red. masses -- 2.8614 1.9375 1.9831 Frc consts -- 0.5855 0.6526 0.7763 IR Inten -- 64.4950 56.4122 10.3375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.02 -0.07 -0.01 -0.03 -0.08 -0.03 2 6 -0.03 -0.03 -0.01 -0.10 -0.09 -0.12 -0.09 -0.13 -0.01 3 6 -0.02 0.05 0.00 0.08 0.15 0.03 0.11 0.10 0.07 4 6 -0.05 -0.02 -0.01 -0.01 0.05 -0.01 0.05 0.01 0.03 5 6 -0.01 -0.20 -0.12 0.01 0.02 0.06 0.01 -0.01 -0.04 6 6 0.05 0.24 0.17 0.02 -0.08 0.03 -0.05 0.11 -0.05 7 1 -0.20 0.35 0.14 -0.16 0.29 0.01 0.27 -0.28 -0.02 8 1 -0.03 -0.04 -0.26 0.06 -0.24 -0.37 -0.13 0.29 0.45 9 6 0.11 -0.02 -0.01 0.06 0.01 0.00 -0.05 -0.01 -0.00 10 1 -0.11 0.05 0.13 0.13 -0.02 -0.05 -0.16 0.03 0.06 11 1 0.30 0.05 0.01 -0.02 -0.01 -0.01 0.04 0.03 0.01 12 1 0.18 0.03 0.04 0.04 -0.02 -0.04 -0.00 0.03 0.05 13 1 0.14 0.02 -0.07 0.07 0.21 0.09 0.03 -0.09 -0.05 14 1 -0.13 -0.06 -0.05 -0.12 -0.20 -0.12 -0.01 -0.10 -0.03 15 1 -0.03 0.00 -0.07 0.01 0.19 0.18 0.14 0.00 -0.14 16 1 -0.07 0.06 0.00 0.03 -0.14 0.05 0.06 0.30 0.05 17 1 -0.07 0.06 -0.11 0.08 0.01 0.25 -0.16 -0.06 -0.18 18 1 0.09 -0.05 -0.02 -0.40 0.01 -0.07 0.14 -0.04 -0.04 19 1 0.19 0.02 -0.34 0.01 -0.20 0.21 0.09 -0.26 0.23 20 1 -0.30 -0.29 -0.00 -0.07 0.19 0.02 0.20 0.10 -0.00 13 14 15 A A A Frequencies -- 865.9502 897.7170 910.8100 Red. masses -- 1.8092 1.9534 1.6829 Frc consts -- 0.7993 0.9275 0.8226 IR Inten -- 18.0668 6.9807 53.8216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.07 0.01 0.08 -0.06 -0.12 -0.12 -0.05 2 6 0.16 -0.07 -0.04 0.06 -0.09 0.05 0.04 0.08 0.03 3 6 0.05 -0.06 0.02 -0.05 0.03 0.01 -0.02 -0.08 0.02 4 6 -0.01 0.02 0.07 0.01 0.07 -0.09 -0.01 0.03 -0.02 5 6 0.01 0.02 -0.05 -0.06 -0.07 0.10 -0.03 -0.03 0.01 6 6 -0.11 0.04 0.04 -0.09 0.03 -0.01 0.09 0.03 0.01 7 1 -0.12 0.05 0.04 0.09 -0.04 0.00 0.22 0.16 0.01 8 1 -0.17 -0.00 0.05 -0.34 -0.10 0.14 0.14 0.02 -0.09 9 6 -0.04 0.00 -0.02 0.14 -0.03 0.02 0.04 -0.01 0.00 10 1 -0.15 0.00 0.12 0.12 0.09 -0.19 0.05 0.01 -0.04 11 1 0.19 0.01 0.01 -0.25 0.08 -0.02 -0.03 0.01 -0.01 12 1 -0.10 0.03 0.13 0.44 0.01 -0.25 0.08 -0.01 -0.06 13 1 0.16 0.06 -0.02 -0.21 0.08 0.09 -0.04 0.15 0.03 14 1 -0.21 -0.16 -0.04 0.02 -0.08 -0.14 -0.03 0.11 -0.00 15 1 -0.07 -0.27 -0.24 -0.37 -0.08 0.12 -0.14 -0.26 -0.20 16 1 -0.20 0.07 -0.01 0.13 -0.02 0.02 0.02 0.23 -0.00 17 1 0.38 -0.06 0.43 0.02 -0.23 -0.02 0.02 0.24 -0.03 18 1 -0.30 0.07 0.03 0.13 -0.06 0.04 0.06 0.30 0.03 19 1 -0.02 -0.00 0.06 -0.05 0.08 0.01 -0.26 -0.26 0.44 20 1 -0.08 0.25 -0.05 0.10 0.08 -0.06 0.09 0.34 0.01 16 17 18 A A A Frequencies -- 945.2109 1001.5594 1004.2571 Red. masses -- 1.6253 1.5106 1.3823 Frc consts -- 0.8555 0.8928 0.8214 IR Inten -- 11.9662 46.5353 49.9312 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.05 -0.02 0.03 0.04 -0.06 0.05 0.04 2 6 -0.10 -0.06 0.04 0.00 -0.03 -0.03 -0.03 -0.03 0.03 3 6 0.05 -0.06 0.07 0.11 -0.03 0.02 0.05 -0.03 -0.04 4 6 0.04 0.02 -0.02 -0.09 -0.03 0.02 0.00 0.08 0.05 5 6 0.03 0.01 -0.02 -0.07 0.00 -0.02 0.00 -0.02 0.01 6 6 0.03 -0.08 0.04 0.02 0.03 -0.02 0.07 -0.00 -0.06 7 1 -0.10 0.21 0.02 -0.05 -0.16 -0.03 0.31 0.08 -0.05 8 1 -0.11 -0.33 -0.26 -0.07 0.00 0.06 -0.18 -0.16 0.03 9 6 -0.05 0.01 0.01 0.08 0.07 0.04 -0.01 0.01 -0.01 10 1 -0.00 -0.01 0.01 0.53 -0.09 -0.23 -0.03 -0.01 0.05 11 1 -0.05 -0.01 0.01 -0.26 -0.16 -0.01 0.07 -0.01 0.00 12 1 -0.09 -0.01 0.02 -0.17 -0.13 -0.14 -0.06 0.01 0.05 13 1 0.04 0.20 0.00 -0.34 -0.17 -0.08 0.18 0.13 0.05 14 1 -0.06 0.07 -0.03 -0.15 0.19 0.09 -0.25 -0.31 -0.16 15 1 0.03 -0.28 -0.33 0.18 -0.12 -0.21 -0.11 -0.10 -0.01 16 1 0.06 0.42 0.04 -0.07 0.07 0.00 -0.15 -0.25 -0.04 17 1 -0.24 -0.20 -0.23 0.08 0.22 0.07 -0.03 0.40 -0.07 18 1 0.24 0.15 -0.00 -0.07 -0.06 -0.02 0.08 -0.33 0.02 19 1 0.10 0.08 -0.08 0.08 0.03 -0.09 -0.25 0.19 -0.07 20 1 -0.08 0.09 -0.05 -0.12 -0.05 0.02 0.14 -0.19 0.02 19 20 21 A A A Frequencies -- 1020.7075 1054.0541 1067.4194 Red. masses -- 1.4377 1.5478 1.1976 Frc consts -- 0.8825 1.0132 0.8039 IR Inten -- 7.0805 5.9783 5.4402 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.06 0.12 -0.06 -0.03 -0.02 0.02 -0.00 2 6 -0.04 0.06 -0.06 -0.03 0.09 0.00 0.02 -0.03 -0.00 3 6 -0.01 -0.04 0.04 0.02 -0.03 -0.03 0.03 0.01 0.01 4 6 0.06 0.08 -0.00 -0.05 -0.00 0.01 -0.05 -0.06 -0.00 5 6 0.03 0.00 -0.02 -0.04 0.01 0.02 0.00 0.04 -0.01 6 6 0.01 -0.02 -0.02 -0.11 -0.01 0.03 0.01 -0.00 -0.01 7 1 -0.17 -0.16 -0.03 0.01 0.10 0.04 0.13 0.10 -0.00 8 1 0.20 0.15 0.03 -0.40 -0.23 0.04 0.09 0.06 -0.02 9 6 -0.01 -0.07 0.05 0.03 -0.01 -0.02 0.01 -0.07 0.01 10 1 -0.22 0.13 -0.08 -0.02 0.01 0.02 -0.24 0.10 -0.00 11 1 -0.29 0.16 0.03 0.09 0.02 -0.01 -0.07 0.15 0.01 12 1 0.39 0.05 -0.16 0.05 0.01 0.01 0.33 0.05 -0.08 13 1 -0.15 -0.07 -0.06 0.03 0.31 0.06 -0.07 0.37 0.01 14 1 -0.28 -0.21 -0.19 -0.11 0.15 0.05 -0.13 0.41 0.14 15 1 -0.04 -0.15 -0.14 0.16 0.02 -0.05 0.40 0.14 -0.08 16 1 -0.25 0.11 0.02 -0.07 -0.06 -0.03 -0.15 -0.00 0.00 17 1 0.02 0.18 0.06 -0.04 0.36 -0.08 0.03 -0.13 0.03 18 1 -0.16 0.08 -0.04 0.05 0.05 -0.01 -0.02 -0.20 0.00 19 1 0.22 -0.03 -0.12 0.37 -0.24 0.05 -0.30 0.17 -0.01 20 1 -0.11 -0.11 0.04 0.42 -0.15 -0.03 0.04 -0.02 -0.00 22 23 24 A A A Frequencies -- 1110.0867 1148.0363 1177.6642 Red. masses -- 2.1144 1.4496 1.6388 Frc consts -- 1.5352 1.1257 1.3391 IR Inten -- 8.2647 5.1861 1.5030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.02 0.04 -0.03 -0.02 0.01 0.00 0.06 2 6 0.05 0.01 0.02 -0.01 0.05 0.01 -0.00 0.02 -0.07 3 6 -0.09 0.05 0.00 -0.02 -0.06 -0.01 -0.04 0.02 0.12 4 6 0.06 -0.02 -0.03 0.08 0.08 0.04 0.10 -0.06 -0.07 5 6 0.18 -0.06 -0.11 -0.08 -0.05 -0.03 -0.04 -0.06 0.03 6 6 -0.01 0.04 0.02 -0.04 -0.00 0.04 -0.01 0.01 -0.05 7 1 0.05 0.03 0.02 -0.01 0.10 0.04 0.10 -0.08 -0.04 8 1 -0.32 -0.23 -0.03 0.15 0.13 0.01 0.03 0.08 0.06 9 6 -0.09 0.05 0.13 0.04 0.05 -0.01 0.01 0.05 -0.04 10 1 0.22 0.00 -0.18 0.20 -0.05 -0.03 0.10 -0.07 0.06 11 1 -0.57 -0.08 0.07 0.03 -0.10 -0.02 0.17 -0.10 -0.03 12 1 -0.18 -0.10 -0.15 -0.13 -0.04 -0.02 -0.17 -0.01 0.06 13 1 0.17 0.15 -0.09 -0.15 0.10 -0.02 -0.05 0.54 0.09 14 1 -0.11 0.10 -0.04 -0.19 -0.35 -0.18 0.34 0.08 0.04 15 1 0.04 0.17 0.10 0.48 0.21 0.01 -0.19 -0.16 -0.09 16 1 -0.26 -0.10 0.01 -0.13 0.02 -0.02 -0.42 0.12 0.10 17 1 0.04 -0.06 0.03 -0.09 -0.44 -0.04 0.07 0.02 0.09 18 1 -0.03 -0.11 0.02 0.01 -0.02 0.01 -0.20 -0.10 -0.05 19 1 -0.04 -0.09 0.09 -0.28 0.10 0.06 -0.03 0.10 -0.11 20 1 0.12 0.00 -0.01 0.14 -0.01 -0.02 0.05 -0.17 0.04 25 26 27 A A A Frequencies -- 1220.5420 1230.6759 1236.2115 Red. masses -- 1.2322 1.4024 1.3972 Frc consts -- 1.0815 1.2514 1.2580 IR Inten -- 9.9187 29.9473 12.0791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 0.08 0.00 -0.07 0.06 -0.05 0.08 2 6 -0.00 -0.01 0.02 -0.06 -0.00 0.02 -0.02 0.03 -0.11 3 6 0.01 -0.01 -0.06 0.07 0.04 -0.01 -0.00 -0.03 0.02 4 6 -0.03 0.02 0.06 -0.02 -0.03 0.01 -0.06 0.04 -0.02 5 6 -0.00 -0.06 0.01 0.01 -0.02 -0.03 0.04 -0.03 0.02 6 6 0.01 0.02 -0.07 -0.06 -0.02 0.07 -0.03 0.02 -0.01 7 1 -0.21 -0.41 -0.10 -0.21 0.00 0.06 0.18 0.09 0.01 8 1 0.06 0.09 0.04 0.42 0.32 -0.02 -0.15 -0.05 0.06 9 6 0.00 0.01 0.02 -0.00 0.01 0.03 -0.01 0.01 0.02 10 1 0.05 -0.01 -0.00 0.09 -0.00 -0.05 0.03 -0.01 -0.01 11 1 -0.07 -0.04 0.01 -0.12 -0.03 0.02 -0.04 -0.02 0.01 12 1 -0.01 -0.02 -0.03 -0.00 -0.03 -0.06 -0.01 -0.00 -0.01 13 1 0.32 0.59 0.12 0.18 0.01 -0.00 0.28 -0.16 0.05 14 1 -0.12 0.00 0.03 0.02 0.07 0.06 -0.09 0.12 -0.00 15 1 0.00 0.03 0.03 -0.40 -0.23 -0.06 -0.06 -0.10 -0.07 16 1 0.21 -0.08 -0.05 -0.14 -0.23 -0.01 0.50 0.30 0.01 17 1 -0.02 -0.12 -0.00 -0.09 0.14 -0.08 0.05 -0.16 0.08 18 1 0.09 0.32 0.01 0.09 0.00 -0.00 -0.21 0.12 -0.09 19 1 0.09 -0.01 -0.06 -0.35 0.19 0.03 -0.38 0.26 -0.07 20 1 -0.23 0.08 0.03 0.28 0.01 -0.07 0.15 -0.24 0.06 28 29 30 A A A Frequencies -- 1278.6167 1285.4189 1307.9798 Red. masses -- 1.2787 1.3070 1.3021 Frc consts -- 1.2317 1.2724 1.3125 IR Inten -- 7.1057 25.4462 2.5680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.02 -0.01 0.01 0.07 0.04 -0.04 -0.01 2 6 0.02 -0.01 -0.02 -0.01 -0.00 -0.01 -0.02 -0.03 -0.01 3 6 -0.05 -0.02 0.01 0.04 0.02 -0.04 -0.02 -0.01 0.01 4 6 0.00 -0.01 0.08 0.00 -0.04 0.07 0.00 -0.02 0.06 5 6 -0.02 -0.01 -0.08 -0.02 0.03 -0.09 -0.02 0.08 -0.06 6 6 -0.03 -0.05 0.01 -0.03 -0.03 -0.02 0.06 0.05 0.02 7 1 0.12 0.20 0.02 0.43 0.43 0.02 -0.33 -0.22 -0.01 8 1 0.25 0.18 0.01 -0.03 0.03 0.09 -0.29 -0.24 -0.03 9 6 0.01 0.00 0.03 0.01 -0.01 0.02 0.01 -0.03 0.01 10 1 0.05 0.03 -0.07 0.00 0.05 -0.08 -0.09 0.07 -0.05 11 1 -0.10 -0.01 0.02 -0.05 0.04 0.01 -0.04 0.07 0.00 12 1 0.03 -0.04 -0.09 0.04 -0.03 -0.06 0.05 -0.02 -0.03 13 1 0.03 0.26 -0.05 -0.18 0.11 -0.11 -0.23 0.13 -0.09 14 1 0.17 -0.18 0.07 0.13 -0.14 0.07 0.46 -0.33 0.08 15 1 -0.02 0.06 0.12 -0.22 -0.09 -0.00 0.02 0.02 0.02 16 1 0.48 0.32 0.01 -0.07 -0.22 -0.03 0.06 0.04 0.01 17 1 0.05 0.27 0.00 -0.01 -0.25 0.03 0.01 0.18 -0.00 18 1 -0.09 -0.41 -0.01 0.06 0.50 -0.01 -0.01 0.14 -0.02 19 1 0.21 -0.07 -0.05 0.10 -0.02 -0.01 -0.38 0.18 0.03 20 1 0.08 0.03 -0.03 -0.08 -0.15 0.06 0.06 -0.00 -0.01 31 32 33 A A A Frequencies -- 1350.6234 1361.8361 1382.0451 Red. masses -- 1.2943 1.3615 1.3322 Frc consts -- 1.3911 1.4877 1.4992 IR Inten -- 1.0003 0.3205 1.3264 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.08 0.02 0.00 -0.11 0.08 0.00 2 6 0.01 -0.10 0.01 0.01 0.08 -0.01 0.02 -0.07 -0.03 3 6 -0.05 -0.02 0.03 0.05 -0.01 0.03 -0.03 0.00 -0.02 4 6 -0.03 0.04 -0.07 -0.06 0.02 -0.01 0.02 -0.01 0.01 5 6 -0.03 -0.01 0.00 -0.07 0.04 -0.03 0.02 -0.01 0.02 6 6 -0.03 -0.02 -0.00 0.04 0.01 0.00 0.03 -0.00 0.03 7 1 0.14 0.11 0.01 -0.09 -0.14 -0.01 -0.19 -0.14 0.02 8 1 0.10 0.10 0.02 -0.02 -0.08 -0.08 0.15 0.03 -0.08 9 6 -0.01 0.00 0.03 0.01 -0.02 0.04 0.00 0.00 -0.02 10 1 0.10 -0.01 -0.08 0.03 0.06 -0.13 -0.04 -0.02 0.08 11 1 0.02 -0.02 0.03 -0.02 0.05 0.04 -0.03 -0.01 -0.02 12 1 0.09 -0.00 -0.10 0.11 -0.03 -0.11 -0.05 0.02 0.07 13 1 0.45 -0.15 0.06 0.47 -0.09 0.04 -0.18 0.01 -0.01 14 1 0.30 -0.08 -0.04 0.37 -0.16 0.04 -0.15 0.06 -0.02 15 1 0.40 0.17 -0.03 0.03 -0.13 -0.18 0.04 0.08 0.06 16 1 -0.21 0.01 0.02 -0.11 -0.13 0.03 0.07 0.04 -0.02 17 1 0.07 0.39 0.04 -0.02 -0.43 0.03 0.08 0.03 0.06 18 1 0.10 0.39 0.01 -0.04 -0.23 -0.01 -0.01 0.39 -0.02 19 1 -0.02 0.07 -0.05 0.20 -0.15 0.01 0.09 -0.04 0.02 20 1 -0.05 0.01 0.00 0.29 -0.14 -0.00 0.67 -0.41 -0.02 34 35 36 A A A Frequencies -- 1424.8552 1466.0871 1476.4330 Red. masses -- 1.2233 1.1070 1.0950 Frc consts -- 1.4632 1.4019 1.4064 IR Inten -- 3.9208 7.4390 21.8866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.04 0.03 2 6 0.00 0.00 -0.00 0.03 -0.01 0.01 0.02 -0.01 0.01 3 6 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.00 -0.01 4 6 0.00 -0.00 0.01 0.01 -0.01 -0.01 0.03 -0.02 0.00 5 6 0.02 -0.01 -0.00 -0.02 -0.00 0.00 -0.03 0.00 0.00 6 6 0.01 0.01 0.00 0.07 -0.03 -0.04 0.01 -0.00 -0.00 7 1 -0.06 -0.02 -0.00 -0.48 0.46 -0.05 -0.04 0.04 -0.00 8 1 -0.02 -0.01 0.02 -0.15 0.11 0.57 -0.03 -0.02 0.04 9 6 -0.13 0.00 0.02 0.00 0.01 0.01 0.01 -0.03 0.01 10 1 0.47 -0.24 -0.24 -0.05 0.01 0.07 0.07 0.14 -0.38 11 1 0.56 0.01 0.09 0.00 -0.16 -0.00 0.11 0.44 0.04 12 1 0.47 0.22 -0.16 0.03 -0.03 -0.13 -0.20 -0.06 0.17 13 1 -0.13 0.04 -0.02 0.10 -0.01 0.02 0.09 -0.03 0.02 14 1 -0.05 -0.01 0.00 -0.04 0.05 -0.00 -0.12 0.06 -0.01 15 1 -0.04 -0.00 0.02 0.00 -0.01 -0.02 -0.07 0.04 0.13 16 1 0.03 0.00 -0.01 0.01 -0.03 0.01 -0.07 0.09 -0.02 17 1 -0.00 -0.02 -0.00 -0.08 0.00 -0.21 -0.07 0.00 -0.17 18 1 -0.01 -0.00 -0.00 -0.24 0.02 0.04 -0.18 0.08 0.03 19 1 -0.02 -0.00 0.02 -0.02 -0.03 0.06 0.06 0.14 -0.41 20 1 0.03 -0.02 -0.00 -0.01 -0.06 -0.01 0.24 0.39 0.07 37 38 39 A A A Frequencies -- 1481.4054 1489.3329 1494.8788 Red. masses -- 1.0735 1.0593 1.0958 Frc consts -- 1.3881 1.3844 1.4427 IR Inten -- 4.6424 11.1008 16.8824 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.03 -0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.06 0.02 -0.03 3 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 4 6 0.02 -0.01 -0.00 -0.03 0.02 -0.00 -0.00 -0.00 -0.01 5 6 -0.02 -0.01 0.00 0.01 -0.02 -0.02 -0.00 -0.01 -0.00 6 6 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.03 -0.01 -0.01 7 1 -0.07 0.02 -0.01 -0.02 0.07 -0.00 -0.19 0.19 -0.02 8 1 0.01 0.04 0.06 -0.00 0.03 0.06 -0.07 0.04 0.24 9 6 0.01 -0.03 0.01 -0.01 -0.01 -0.05 0.00 -0.00 -0.01 10 1 0.10 0.11 -0.36 0.28 -0.33 0.24 0.05 -0.04 0.01 11 1 0.06 0.48 0.03 -0.38 0.24 -0.06 -0.06 0.07 -0.01 12 1 -0.21 -0.03 0.25 0.19 0.31 0.54 0.01 0.04 0.10 13 1 0.07 0.02 0.02 -0.02 0.03 -0.02 0.03 -0.00 0.00 14 1 -0.05 0.04 -0.01 0.13 -0.07 0.00 0.00 0.02 0.00 15 1 0.00 -0.00 -0.02 0.08 -0.04 -0.15 -0.06 0.05 0.17 16 1 0.03 0.01 0.00 0.06 -0.13 0.02 -0.10 0.17 -0.03 17 1 0.03 0.03 0.04 -0.04 -0.01 -0.10 0.22 -0.05 0.54 18 1 0.04 -0.03 -0.01 -0.11 -0.00 0.02 0.60 -0.09 -0.10 19 1 -0.08 -0.14 0.45 0.02 0.01 -0.06 0.01 0.02 -0.12 20 1 -0.26 -0.43 -0.07 0.03 0.07 0.01 0.08 0.11 0.01 40 41 42 A A A Frequencies -- 1514.6031 1553.7411 3039.7575 Red. masses -- 1.1582 2.3026 1.0610 Frc consts -- 1.5654 3.2751 5.7761 IR Inten -- 12.7715 35.0474 8.5403 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.03 -0.06 0.02 2 6 0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 3 6 0.07 -0.04 -0.04 -0.09 0.05 0.02 0.00 -0.00 -0.00 4 6 0.00 -0.03 0.01 0.21 -0.12 0.04 0.00 0.00 0.00 5 6 -0.05 0.03 -0.02 -0.18 0.10 -0.05 0.00 0.00 -0.00 6 6 0.00 0.01 0.00 0.02 0.02 0.01 -0.00 0.00 -0.00 7 1 0.04 -0.07 0.00 0.03 -0.10 0.01 0.00 0.00 -0.02 8 1 -0.03 -0.05 -0.08 -0.10 -0.14 -0.12 0.04 -0.06 0.03 9 6 0.01 0.00 -0.00 0.02 0.00 0.01 -0.00 -0.00 0.00 10 1 0.08 -0.12 0.15 0.10 -0.11 0.13 0.01 0.02 0.01 11 1 -0.15 -0.06 -0.02 -0.14 -0.10 -0.01 0.00 0.00 -0.02 12 1 0.16 0.10 0.06 0.24 0.09 -0.02 0.01 -0.01 0.01 13 1 0.20 -0.05 0.00 0.43 -0.15 0.01 -0.00 -0.00 0.00 14 1 -0.04 0.03 0.02 -0.46 0.20 -0.02 0.00 0.00 -0.00 15 1 -0.21 0.14 0.55 -0.05 -0.06 -0.23 -0.00 0.01 -0.00 16 1 -0.33 0.49 -0.09 0.26 -0.24 0.05 -0.00 0.00 0.02 17 1 -0.06 -0.03 -0.15 0.06 0.09 0.12 -0.06 0.00 0.03 18 1 -0.15 0.04 0.02 0.12 0.01 -0.03 -0.00 0.00 -0.02 19 1 -0.04 -0.03 0.13 -0.06 0.03 0.01 0.36 0.66 0.33 20 1 -0.08 -0.14 -0.02 -0.03 0.01 0.00 0.01 0.04 -0.56 43 44 45 A A A Frequencies -- 3046.5620 3063.7172 3067.9266 Red. masses -- 1.0349 1.0689 1.0594 Frc consts -- 5.6593 5.9113 5.8750 IR Inten -- 14.8299 6.0184 11.8126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.01 0.04 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.03 -0.00 0.03 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.02 -0.02 -0.02 0.03 -0.04 -0.02 7 1 0.00 0.00 0.01 -0.02 -0.01 0.39 -0.03 -0.02 0.51 8 1 -0.00 0.01 -0.00 -0.21 0.26 -0.14 -0.36 0.46 -0.24 9 6 0.05 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.28 -0.45 -0.24 -0.00 -0.00 -0.00 0.01 0.01 0.01 11 1 -0.05 -0.02 0.61 -0.00 -0.00 0.00 0.00 -0.00 -0.01 12 1 -0.21 0.45 -0.18 -0.00 0.00 -0.00 0.00 -0.01 0.00 13 1 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 0.01 -0.03 15 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 16 1 -0.00 0.00 0.01 0.00 -0.00 -0.06 -0.01 0.00 0.08 17 1 -0.01 0.00 0.00 0.31 -0.03 -0.16 -0.28 0.03 0.14 18 1 -0.00 0.00 -0.01 0.06 -0.01 0.61 -0.05 0.00 -0.47 19 1 0.01 0.02 0.01 -0.09 -0.16 -0.07 0.03 0.04 0.02 20 1 -0.00 0.00 -0.02 0.01 0.04 -0.42 -0.00 -0.00 0.02 46 47 48 A A A Frequencies -- 3071.7308 3080.5501 3107.3577 Red. masses -- 1.0571 1.0939 1.0950 Frc consts -- 5.8768 6.1160 6.2291 IR Inten -- 2.1254 21.3285 9.1619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.03 -0.07 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.00 -0.00 3 6 0.02 -0.04 -0.04 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 0.01 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.06 6 6 -0.00 0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 0.02 7 1 0.00 0.00 -0.02 -0.00 -0.00 0.03 0.01 0.00 -0.16 8 1 0.02 -0.02 0.01 -0.16 0.21 -0.10 -0.08 0.10 -0.04 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.06 10 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.21 -0.34 -0.16 11 1 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.05 0.02 -0.50 12 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.05 0.12 -0.03 13 1 0.01 0.00 -0.06 -0.00 -0.00 0.02 -0.10 -0.06 0.68 14 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 -0.09 15 1 -0.24 0.47 -0.27 -0.00 0.01 -0.00 -0.02 0.04 -0.02 16 1 -0.03 0.04 0.78 0.00 -0.00 -0.04 -0.00 0.00 0.03 17 1 0.13 -0.01 -0.06 0.32 -0.03 -0.16 -0.02 0.00 0.01 18 1 -0.00 0.00 0.01 0.03 -0.00 0.25 0.00 0.00 -0.00 19 1 -0.01 -0.02 -0.01 0.23 0.42 0.19 -0.01 -0.02 -0.01 20 1 0.00 -0.00 -0.00 -0.02 -0.07 0.67 0.00 0.00 -0.04 49 50 51 A A A Frequencies -- 3116.1557 3119.2050 3120.6807 Red. masses -- 1.1006 1.1050 1.1055 Frc consts -- 6.2968 6.3342 6.3430 IR Inten -- 5.1433 10.1071 15.0282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 2 6 0.00 -0.00 -0.00 -0.05 0.01 0.07 0.01 -0.00 -0.02 3 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.01 6 6 0.01 -0.01 0.02 -0.00 0.01 -0.01 -0.02 0.03 -0.06 7 1 0.02 0.00 -0.23 -0.01 -0.00 0.13 -0.04 -0.00 0.56 8 1 -0.10 0.13 -0.06 0.07 -0.09 0.04 0.26 -0.33 0.15 9 6 -0.01 -0.08 -0.03 0.00 -0.01 0.01 0.01 -0.04 0.04 10 1 0.34 0.51 0.27 0.02 0.03 0.02 0.04 0.06 0.04 11 1 -0.02 -0.02 0.21 0.01 0.00 -0.07 0.04 0.01 -0.35 12 1 -0.21 0.43 -0.18 -0.06 0.12 -0.05 -0.21 0.43 -0.17 13 1 -0.06 -0.03 0.37 -0.00 -0.00 0.02 0.02 0.01 -0.08 14 1 0.01 0.01 -0.04 0.02 0.02 -0.06 0.01 0.01 -0.02 15 1 -0.01 0.02 -0.01 0.10 -0.19 0.10 -0.01 0.03 -0.01 16 1 -0.00 -0.00 0.01 -0.00 0.00 0.04 0.00 0.00 -0.00 17 1 -0.04 0.00 0.02 0.69 -0.07 -0.32 -0.15 0.02 0.07 18 1 0.00 0.00 0.02 -0.07 0.01 -0.52 0.02 -0.00 0.13 19 1 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.03 0.05 0.02 20 1 0.00 0.00 -0.04 0.00 0.01 -0.12 -0.01 -0.02 0.16 52 53 54 A A A Frequencies -- 3125.3085 3134.9790 3152.6444 Red. masses -- 1.0989 1.1043 1.0951 Frc consts -- 6.3240 6.3947 6.4126 IR Inten -- 15.5497 1.8280 1.5539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.00 -0.00 -0.01 3 6 0.00 0.00 -0.01 0.02 -0.04 0.07 -0.01 0.02 -0.04 4 6 -0.00 -0.01 0.02 0.01 0.01 -0.04 0.02 0.02 -0.07 5 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.02 6 6 -0.01 0.02 -0.04 -0.00 0.00 -0.01 -0.00 0.00 -0.01 7 1 -0.03 -0.00 0.39 -0.01 0.00 0.10 -0.00 0.00 0.08 8 1 0.19 -0.24 0.11 0.03 -0.04 0.02 0.01 -0.02 0.01 9 6 -0.01 0.02 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.03 0.06 0.02 0.01 0.01 0.00 0.00 0.00 0.00 11 1 -0.05 -0.01 0.42 -0.01 -0.00 0.04 -0.01 -0.00 0.03 12 1 0.17 -0.34 0.13 0.01 -0.03 0.01 0.01 -0.02 0.01 13 1 -0.08 -0.05 0.56 -0.02 -0.01 0.12 -0.02 -0.02 0.19 14 1 0.06 0.07 -0.21 -0.11 -0.14 0.43 -0.21 -0.27 0.77 15 1 0.01 -0.02 0.01 -0.27 0.54 -0.29 0.15 -0.30 0.16 16 1 -0.00 0.00 0.05 0.02 -0.04 -0.50 -0.02 0.02 0.31 17 1 -0.02 0.00 0.01 0.12 -0.01 -0.06 -0.02 0.00 0.01 18 1 0.00 -0.00 0.03 -0.02 0.00 -0.16 0.01 0.00 0.06 19 1 0.01 0.03 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 20 1 -0.01 -0.01 0.09 -0.00 0.00 -0.02 -0.00 -0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 97.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.986935 852.505140 1111.008649 X 0.999954 -0.008896 -0.003517 Y 0.008873 0.999940 -0.006453 Z 0.003574 0.006422 0.999973 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22556 0.10160 0.07796 Rotational constants (GHZ): 4.70001 2.11699 1.62442 Zero-point vibrational energy 484552.7 (Joules/Mol) 115.81086 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 134.48 278.50 283.81 399.10 434.70 (Kelvin) 476.74 607.27 700.06 778.75 847.87 1087.84 1172.74 1245.91 1291.61 1310.45 1359.95 1441.02 1444.90 1468.57 1516.55 1535.78 1597.17 1651.77 1694.40 1756.09 1770.67 1778.63 1839.64 1849.43 1881.89 1943.25 1959.38 1988.45 2050.05 2109.37 2124.26 2131.41 2142.82 2150.80 2179.18 2235.49 4373.53 4383.32 4408.01 4414.06 4419.54 4432.22 4470.79 4483.45 4487.84 4489.96 4496.62 4510.54 4535.95 Zero-point correction= 0.184556 (Hartree/Particle) Thermal correction to Energy= 0.192160 Thermal correction to Enthalpy= 0.193104 Thermal correction to Gibbs Free Energy= 0.153336 Sum of electronic and zero-point Energies= -274.252230 Sum of electronic and thermal Energies= -274.244627 Sum of electronic and thermal Enthalpies= -274.243683 Sum of electronic and thermal Free Energies= -274.283451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.582 29.326 83.698 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.630 Rotational 0.889 2.981 27.389 Vibrational 118.805 23.364 16.679 Vibration 1 0.602 1.954 3.586 Vibration 2 0.635 1.849 2.193 Vibration 3 0.637 1.844 2.158 Vibration 4 0.678 1.715 1.550 Vibration 5 0.694 1.670 1.405 Vibration 6 0.714 1.613 1.253 Vibration 7 0.784 1.422 0.885 Vibration 8 0.843 1.280 0.693 Vibration 9 0.896 1.159 0.563 Vibration 10 0.947 1.055 0.468 Q Log10(Q) Ln(Q) Total Bot 0.295334D-70 -70.529687 -162.400606 Total V=0 0.229229D+15 14.360270 33.065743 Vib (Bot) 0.363754D-83 -83.439192 -192.125841 Vib (Bot) 1 0.219835D+01 0.342097 0.787708 Vib (Bot) 2 0.103259D+01 0.013929 0.032074 Vib (Bot) 3 0.101187D+01 0.005125 0.011802 Vib (Bot) 4 0.694062D+00 -0.158602 -0.365194 Vib (Bot) 5 0.628700D+00 -0.201556 -0.464100 Vib (Bot) 6 0.563426D+00 -0.249163 -0.573719 Vib (Bot) 7 0.415352D+00 -0.381583 -0.878628 Vib (Bot) 8 0.341785D+00 -0.466247 -1.073572 Vib (Bot) 9 0.292369D+00 -0.534069 -1.229738 Vib (Bot) 10 0.256170D+00 -0.591472 -1.361915 Vib (V=0) 0.282335D+02 1.450764 3.340508 Vib (V=0) 1 0.275450D+01 0.440042 1.013235 Vib (V=0) 2 0.164728D+01 0.216767 0.499125 Vib (V=0) 3 0.162866D+01 0.211832 0.487760 Vib (V=0) 4 0.135541D+01 0.132070 0.304102 Vib (V=0) 5 0.130328D+01 0.115039 0.264887 Vib (V=0) 6 0.125329D+01 0.098052 0.225774 Vib (V=0) 7 0.115001D+01 0.060703 0.139774 Vib (V=0) 8 0.110565D+01 0.043619 0.100437 Vib (V=0) 9 0.107921D+01 0.033104 0.076226 Vib (V=0) 10 0.106180D+01 0.026044 0.059969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.376092D+08 7.575294 17.442760 Rotational 0.215879D+06 5.334211 12.282475 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016117 -0.000008583 0.000011015 2 6 0.000013598 -0.000001599 -0.000003098 3 6 -0.000013417 0.000007192 -0.000012941 4 6 0.000000519 -0.000001357 -0.000006337 5 6 0.000067517 -0.000006978 -0.000018204 6 6 -0.000027932 0.000007110 0.000038411 7 1 -0.000004645 -0.000004143 -0.000001007 8 1 -0.000003090 -0.000010308 0.000003117 9 6 -0.000015503 0.000013663 0.000009670 10 1 -0.000001712 0.000002230 -0.000008867 11 1 -0.000000022 0.000000984 -0.000002808 12 1 -0.000004252 -0.000002718 -0.000004643 13 1 -0.000011631 -0.000002397 -0.000002213 14 1 -0.000002701 0.000001947 -0.000009525 15 1 0.000018302 0.000006117 -0.000001001 16 1 0.000004675 0.000000932 -0.000000740 17 1 -0.000001209 -0.000003173 0.000001925 18 1 0.000002893 0.000001224 0.000007548 19 1 -0.000000252 0.000001570 0.000000526 20 1 -0.000005020 -0.000001715 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067517 RMS 0.000012861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025408 RMS 0.000005374 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 --- 0.00157 0.00191 0.00477 0.00532 0.01239 Eigenvalues --- 0.01457 0.02129 0.02903 0.03394 0.03571 Eigenvalues --- 0.03815 0.03900 0.04004 0.04399 0.04487 Eigenvalues --- 0.04605 0.05074 0.05389 0.05745 0.06091 Eigenvalues --- 0.06341 0.06647 0.06906 0.07277 0.07821 Eigenvalues --- 0.09340 0.10086 0.11894 0.12334 0.12588 Eigenvalues --- 0.14056 0.15118 0.15827 0.16306 0.19720 Eigenvalues --- 0.22562 0.26119 0.26510 0.29895 0.31873 Eigenvalues --- 0.32868 0.33564 0.33609 0.33662 0.33760 Eigenvalues --- 0.33782 0.33984 0.34253 0.34296 0.34364 Eigenvalues --- 0.34629 0.34753 0.34935 0.39830 Angle between quadratic step and forces= 56.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00172410 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87680 -0.00001 0.00000 0.00014 0.00014 2.87694 R2 2.86115 -0.00000 0.00000 -0.00019 -0.00019 2.86096 R3 2.06813 -0.00000 0.00000 -0.00003 -0.00003 2.06810 R4 2.06386 0.00000 0.00000 -0.00000 -0.00000 2.06386 R5 3.00613 -0.00000 0.00000 -0.00140 -0.00140 3.00474 R6 2.05881 -0.00000 0.00000 -0.00001 -0.00001 2.05880 R7 2.06121 0.00000 0.00000 0.00005 0.00005 2.06126 R8 2.74552 0.00000 0.00000 0.00101 0.00101 2.74652 R9 2.05702 0.00000 0.00000 0.00008 0.00008 2.05709 R10 2.05935 -0.00000 0.00000 0.00003 0.00003 2.05938 R11 2.66954 -0.00001 0.00000 -0.00096 -0.00096 2.66858 R12 2.05750 -0.00000 0.00000 -0.00006 -0.00006 2.05744 R13 3.19526 0.00003 0.00000 0.00330 0.00330 3.19856 R14 2.86664 -0.00002 0.00000 -0.00052 -0.00052 2.86612 R15 2.05641 -0.00001 0.00000 -0.00014 -0.00014 2.05627 R16 2.05987 0.00000 0.00000 -0.00005 -0.00005 2.05982 R17 2.06154 -0.00000 0.00000 -0.00001 -0.00001 2.06153 R18 2.06147 -0.00000 0.00000 0.00003 0.00003 2.06150 R19 2.06159 -0.00000 0.00000 -0.00002 -0.00002 2.06157 R20 2.05962 0.00000 0.00000 -0.00000 -0.00000 2.05962 A1 1.93181 -0.00001 0.00000 -0.00046 -0.00046 1.93135 A2 1.91225 0.00001 0.00000 0.00053 0.00053 1.91279 A3 1.93409 0.00000 0.00000 0.00015 0.00015 1.93424 A4 1.88844 0.00000 0.00000 -0.00015 -0.00015 1.88830 A5 1.92640 0.00000 0.00000 -0.00004 -0.00004 1.92636 A6 1.86919 -0.00000 0.00000 -0.00002 -0.00002 1.86916 A7 1.89524 0.00000 0.00000 -0.00066 -0.00066 1.89457 A8 1.97440 -0.00000 0.00000 -0.00016 -0.00016 1.97424 A9 1.93652 -0.00000 0.00000 -0.00025 -0.00025 1.93627 A10 1.86696 0.00000 0.00000 0.00115 0.00115 1.86811 A11 1.90128 -0.00000 0.00000 0.00011 0.00011 1.90139 A12 1.88714 -0.00000 0.00000 -0.00012 -0.00012 1.88702 A13 1.81817 0.00000 0.00000 0.00128 0.00128 1.81946 A14 1.90102 0.00000 0.00000 0.00051 0.00051 1.90153 A15 1.88728 0.00001 0.00000 0.00060 0.00060 1.88788 A16 1.95657 -0.00000 0.00000 -0.00085 -0.00085 1.95572 A17 1.95432 -0.00000 0.00000 -0.00067 -0.00067 1.95365 A18 1.94055 -0.00000 0.00000 -0.00065 -0.00065 1.93990 A19 2.14202 0.00001 0.00000 0.00032 0.00032 2.14234 A20 2.06418 0.00000 0.00000 0.00008 0.00008 2.06426 A21 2.05410 -0.00001 0.00000 -0.00019 -0.00019 2.05390 A22 1.57963 -0.00002 0.00000 -0.00385 -0.00385 1.57578 A23 2.08877 0.00000 0.00000 0.00103 0.00103 2.08980 A24 1.99432 0.00000 0.00000 0.00106 0.00105 1.99537 A25 1.93099 0.00001 0.00000 -0.00004 -0.00004 1.93095 A26 1.80953 -0.00000 0.00000 -0.00040 -0.00040 1.80913 A27 1.99052 -0.00000 0.00000 0.00074 0.00073 1.99125 A28 1.96221 0.00001 0.00000 0.00058 0.00058 1.96279 A29 1.96781 -0.00000 0.00000 0.00047 0.00047 1.96829 A30 1.99440 -0.00000 0.00000 0.00045 0.00045 1.99485 A31 1.91884 0.00000 0.00000 0.00057 0.00056 1.91941 A32 1.71748 -0.00001 0.00000 -0.00228 -0.00228 1.71521 A33 1.88671 -0.00000 0.00000 -0.00010 -0.00011 1.88660 A34 1.91236 0.00000 0.00000 -0.00038 -0.00038 1.91198 A35 1.94951 0.00000 0.00000 0.00010 0.00010 1.94961 A36 1.92401 0.00000 0.00000 0.00027 0.00027 1.92428 A37 1.89286 0.00000 0.00000 -0.00006 -0.00006 1.89280 A38 1.88685 -0.00000 0.00000 -0.00008 -0.00008 1.88677 A39 1.89690 -0.00000 0.00000 0.00014 0.00014 1.89704 D1 0.91045 -0.00000 0.00000 -0.00152 -0.00152 0.90892 D2 2.98012 0.00000 0.00000 -0.00063 -0.00063 2.97949 D3 -1.17865 -0.00000 0.00000 -0.00108 -0.00108 -1.17974 D4 2.99159 -0.00000 0.00000 -0.00165 -0.00165 2.98995 D5 -1.22192 0.00000 0.00000 -0.00075 -0.00075 -1.22267 D6 0.90250 -0.00000 0.00000 -0.00121 -0.00121 0.90129 D7 -1.23277 -0.00000 0.00000 -0.00125 -0.00125 -1.23403 D8 0.83690 0.00000 0.00000 -0.00036 -0.00036 0.83655 D9 2.96132 -0.00000 0.00000 -0.00082 -0.00081 2.96050 D10 -1.08716 -0.00000 0.00000 -0.00213 -0.00213 -1.08929 D11 1.09395 0.00000 0.00000 -0.00053 -0.00053 1.09342 D12 -3.02574 -0.00000 0.00000 0.00008 0.00008 -3.02565 D13 3.10057 -0.00001 0.00000 -0.00242 -0.00242 3.09815 D14 -1.00150 0.00000 0.00000 -0.00082 -0.00082 -1.00232 D15 1.16200 -0.00000 0.00000 -0.00021 -0.00021 1.16179 D16 1.06051 -0.00001 0.00000 -0.00228 -0.00228 1.05823 D17 -3.04156 0.00000 0.00000 -0.00068 -0.00068 -3.04224 D18 -0.87806 -0.00000 0.00000 -0.00007 -0.00007 -0.87813 D19 -0.86733 -0.00000 0.00000 0.00205 0.00205 -0.86528 D20 -2.95806 0.00000 0.00000 0.00210 0.00210 -2.95596 D21 1.21420 0.00000 0.00000 0.00223 0.00223 1.21643 D22 -3.00363 -0.00000 0.00000 0.00195 0.00195 -3.00168 D23 1.18883 0.00000 0.00000 0.00200 0.00200 1.19082 D24 -0.92210 0.00000 0.00000 0.00212 0.00212 -0.91998 D25 1.24363 -0.00000 0.00000 0.00141 0.00141 1.24505 D26 -0.84710 0.00000 0.00000 0.00146 0.00146 -0.84564 D27 -2.95803 0.00000 0.00000 0.00159 0.00159 -2.95644 D28 1.32017 0.00001 0.00000 0.00200 0.00200 1.32217 D29 -1.58767 0.00001 0.00000 0.00098 0.00098 -1.58670 D30 -2.91024 0.00001 0.00000 0.00294 0.00294 -2.90730 D31 0.46510 0.00001 0.00000 0.00192 0.00192 0.46701 D32 -0.71521 -0.00000 0.00000 0.00087 0.00087 -0.71434 D33 2.66013 0.00000 0.00000 -0.00015 -0.00015 2.65998 D34 -1.32259 0.00000 0.00000 -0.00194 -0.00194 -1.32452 D35 2.96656 0.00000 0.00000 0.00026 0.00026 2.96682 D36 0.51474 -0.00000 0.00000 -0.00405 -0.00405 0.51069 D37 1.58653 0.00000 0.00000 -0.00089 -0.00089 1.58565 D38 -0.40751 0.00000 0.00000 0.00131 0.00131 -0.40620 D39 -2.85932 -0.00000 0.00000 -0.00300 -0.00300 -2.86232 D40 1.09633 0.00000 0.00000 0.00287 0.00287 1.09920 D41 -1.11139 -0.00000 0.00000 0.00136 0.00136 -1.11003 D42 -3.08031 0.00000 0.00000 0.00234 0.00234 -3.07797 D43 -3.05460 0.00000 0.00000 0.00226 0.00226 -3.05234 D44 1.02087 -0.00000 0.00000 0.00075 0.00075 1.02162 D45 -0.94805 0.00000 0.00000 0.00173 0.00173 -0.94633 D46 -0.91358 0.00001 0.00000 0.00287 0.00287 -0.91071 D47 -3.12129 -0.00000 0.00000 0.00137 0.00137 -3.11993 D48 1.19297 0.00001 0.00000 0.00234 0.00234 1.19531 D49 -1.36000 -0.00001 0.00000 -0.00358 -0.00358 -1.36358 D50 0.73787 -0.00001 0.00000 -0.00384 -0.00384 0.73403 D51 2.84871 -0.00001 0.00000 -0.00341 -0.00341 2.84530 D52 3.12494 0.00001 0.00000 0.00077 0.00077 3.12571 D53 -1.06038 0.00001 0.00000 0.00051 0.00051 -1.05987 D54 1.05047 0.00001 0.00000 0.00094 0.00094 1.05141 D55 1.09322 0.00000 0.00000 0.00083 0.00083 1.09405 D56 -3.09210 0.00000 0.00000 0.00057 0.00057 -3.09152 D57 -0.98125 0.00000 0.00000 0.00100 0.00100 -0.98025 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006672 0.001800 NO RMS Displacement 0.001724 0.001200 NO Predicted change in Energy=-2.489621D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5224 -DE/DX = 0.0 ! ! R2 R(1,6) 1.514 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.59 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0895 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0908 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4534 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0886 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0898 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4122 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0887 -DE/DX = 0.0 ! ! R13 R(5,6) 1.6926 -DE/DX = 0.0 ! ! R14 R(5,9) 1.5167 -DE/DX = 0.0 ! ! R15 R(5,13) 1.0881 -DE/DX = 0.0 ! ! R16 R(6,7) 1.09 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0909 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6583 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.5945 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.8237 -DE/DX = 0.0 ! ! A4 A(6,1,19) 108.1916 -DE/DX = 0.0 ! ! A5 A(6,1,20) 110.3723 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.0952 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.551 -DE/DX = 0.0 ! ! A8 A(1,2,17) 113.1156 -DE/DX = 0.0 ! ! A9 A(1,2,18) 110.9399 -DE/DX = 0.0 ! ! A10 A(3,2,17) 107.0347 -DE/DX = 0.0 ! ! A11 A(3,2,18) 108.9417 -DE/DX = 0.0 ! ! A12 A(17,2,18) 108.1182 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.2471 -DE/DX = 0.0 ! ! A14 A(2,3,15) 108.9495 -DE/DX = 0.0 ! ! A15 A(2,3,16) 108.1678 -DE/DX = 0.0 ! ! A16 A(4,3,15) 112.0546 -DE/DX = 0.0 ! ! A17 A(4,3,16) 111.9357 -DE/DX = 0.0 ! ! A18 A(15,3,16) 111.1482 -DE/DX = 0.0 ! ! A19 A(3,4,5) 122.7468 -DE/DX = 0.0 ! ! A20 A(3,4,14) 118.2734 -DE/DX = 0.0 ! ! A21 A(5,4,14) 117.68 -DE/DX = 0.0 ! ! A22 A(4,5,6) 90.2855 -DE/DX = 0.0 ! ! A23 A(4,5,9) 119.7368 -DE/DX = 0.0 ! ! A24 A(4,5,13) 114.3261 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.6355 -DE/DX = 0.0 ! ! A26 A(6,5,13) 103.6558 -DE/DX = 0.0 ! ! A27 A(9,5,13) 114.0903 -DE/DX = 0.0 ! ! A28 A(1,6,5) 112.4595 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.7744 -DE/DX = 0.0 ! ! A30 A(1,6,8) 114.2967 -DE/DX = 0.0 ! ! A31 A(5,6,7) 109.9739 -DE/DX = 0.0 ! ! A32 A(5,6,8) 98.2741 -DE/DX = 0.0 ! ! A33 A(7,6,8) 108.0943 -DE/DX = 0.0 ! ! A34 A(5,9,10) 109.5486 -DE/DX = 0.0 ! ! A35 A(5,9,11) 111.7044 -DE/DX = 0.0 ! ! A36 A(5,9,12) 110.2531 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.4495 -DE/DX = 0.0 ! ! A38 A(10,9,12) 108.104 -DE/DX = 0.0 ! ! A39 A(11,9,12) 108.6924 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.0775 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 170.7125 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -67.5939 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 171.3113 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -70.0537 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) 51.6399 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -70.7044 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) 47.9305 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 169.6242 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -62.4119 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 62.6483 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -173.3572 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) 177.5109 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) -57.4289 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 66.5656 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 60.6321 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -174.3077 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) -50.3132 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -49.5766 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -169.364 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 69.696 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -171.9834 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 68.2292 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) -52.7108 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 71.3359 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) -48.4515 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -169.3915 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 75.7549 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) -90.911 -DE/DX = 0.0 ! ! D30 D(15,3,4,5) -166.5763 -DE/DX = 0.0 ! ! D31 D(15,3,4,14) 26.7579 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -40.9284 -DE/DX = 0.0 ! ! D33 D(16,3,4,14) 152.4058 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -75.8895 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 169.986 -DE/DX = 0.0 ! ! D36 D(3,4,5,13) 29.2606 -DE/DX = 0.0 ! ! D37 D(14,4,5,6) 90.8509 -DE/DX = 0.0 ! ! D38 D(14,4,5,9) -23.2737 -DE/DX = 0.0 ! ! D39 D(14,4,5,13) -163.9991 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 62.9792 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -63.5998 -DE/DX = 0.0 ! ! D42 D(4,5,6,8) -176.3548 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) -174.8865 -DE/DX = 0.0 ! ! D44 D(9,5,6,7) 58.5345 -DE/DX = 0.0 ! ! D45 D(9,5,6,8) -54.2205 -DE/DX = 0.0 ! ! D46 D(13,5,6,1) -52.1796 -DE/DX = 0.0 ! ! D47 D(13,5,6,7) -178.7586 -DE/DX = 0.0 ! ! D48 D(13,5,6,8) 68.4864 -DE/DX = 0.0 ! ! D49 D(4,5,9,10) -78.1276 -DE/DX = 0.0 ! ! D50 D(4,5,9,11) 42.0568 -DE/DX = 0.0 ! ! D51 D(4,5,9,12) 163.0237 -DE/DX = 0.0 ! ! D52 D(6,5,9,10) 179.0898 -DE/DX = 0.0 ! ! D53 D(6,5,9,11) -60.7258 -DE/DX = 0.0 ! ! D54 D(6,5,9,12) 60.2411 -DE/DX = 0.0 ! ! D55 D(13,5,9,10) 62.6843 -DE/DX = 0.0 ! ! D56 D(13,5,9,11) -177.1313 -DE/DX = 0.0 ! ! D57 D(13,5,9,12) -56.1643 -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 0.435416D+00 0.110672D+01 0.369161D+01 x 0.154204D+00 0.391947D+00 0.130739D+01 y -0.139908D+00 -0.355612D+00 -0.118619D+01 z 0.382406D+00 0.971978D+00 0.324217D+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 0.100566D+03 0.149024D+02 0.165811D+02 aniso 0.249257D+02 0.369361D+01 0.410970D+01 xx 0.103676D+03 0.153632D+02 0.170939D+02 yx -0.971838D+01 -0.144012D+01 -0.160234D+01 yy 0.916796D+02 0.135855D+02 0.151159D+02 zx -0.189156D+01 -0.280301D+00 -0.311877D+00 zy 0.693301D+01 0.102737D+01 0.114310D+01 zz 0.106343D+03 0.157584D+02 0.175335D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00906023 -0.00533369 0.00290501 6 -1.00556603 0.92933837 2.52736804 6 1.31514281 1.38815880 4.38226190 6 2.77943177 -0.92808023 4.21271016 6 4.32767950 -1.50665414 2.11637691 6 1.74913283 -2.24502805 0.37983384 1 0.78859549 -3.87001676 1.20436753 1 2.70905024 -2.87022094 -1.33411528 6 6.12623730 -3.73474011 2.25221533 1 7.79027261 -3.21289343 3.35144277 1 5.24464736 -5.37287689 3.14072398 1 6.74822643 -4.26455661 0.36158938 1 5.10367674 0.13954266 1.15894009 1 2.36419442 -2.44291190 5.54168001 1 0.59647131 1.71220913 6.28221746 1 2.37028227 3.01872104 3.69753543 1 -2.01930014 2.71522281 2.38013809 1 -2.27274475 -0.45952205 3.37231092 1 -1.56508432 -0.60506821 -1.19690896 1 0.99244673 1.50817195 -0.99797848 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.435416D+00 0.110672D+01 0.369161D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.435416D+00 0.110672D+01 0.369161D+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 0.100566D+03 0.149024D+02 0.165811D+02 aniso 0.249257D+02 0.369361D+01 0.410970D+01 xx 0.103820D+03 0.153846D+02 0.171177D+02 yx -0.123089D+02 -0.182399D+01 -0.202946D+01 yy 0.962615D+02 0.142645D+02 0.158714D+02 zx 0.195465D+01 0.289649D+00 0.322278D+00 zy 0.605446D+01 0.897178D+00 0.998246D+00 zz 0.101616D+03 0.150580D+02 0.167543D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\29- Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H13(+1) R 2-methylcyclohexylium\\1,1\C,0.0048477286 ,-0.0028707928,-0.0012547857\C,0.0068595594,0.0027688284,1.5210716976\ C,1.5152543164,-0.008774528,2.0262291891\C,2.1323426606,-1.091322429,1 .2791643355\C,2.4855071246,-0.9745704481,-0.0836445374\C,0.8629989674, 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TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 1 hours 28 minutes 23.3 seconds. Elapsed time: 0 days 0 hours 7 minutes 23.0 seconds. File lengths (MBytes): RWF= 152 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 14:49:04 2021.