Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509366/Gau-4257.inp" -scrdir="/scratch/webmo-13362/509366/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4258. 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 24-Jul-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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) 1-methylcyclohexene tertiary cation --------------------------------------------- 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 1.53664 B2 1.53383 B3 1.54516 B4 1.54862 B5 1.5372 B6 1.11576 B7 1.1164 B8 1.53495 B9 1.11456 B10 1.11419 B11 1.11436 B12 1.11681 B13 1.0918 B14 1.11547 B15 1.11483 B16 1.11666 B17 1.11627 B18 1.11678 B19 1.11605 A1 111.28989 A2 109.63983 A3 118.67216 A4 111.43165 A5 109.18853 A6 109.62973 A7 111.58498 A8 111.17842 A9 111.22984 A10 111.03499 A11 108.83243 A12 120.84038 A13 110.02899 A14 108.29042 A15 109.94715 A16 109.37456 A17 109.47501 A18 109.64787 D1 -51.30504 D2 47.8433 D3 59.6648 D4 61.29801 D5 178.28529 D6 174.85487 D7 178.19489 D8 -61.56044 D9 58.5515 D10 -65.21483 D11 133.84814 D12 169.73136 D13 -72.48841 D14 -178.65579 D15 -61.39504 D16 -179.04694 D17 -61.93983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5366 estimate D2E/DX2 ! ! R2 R(1,6) 1.5372 estimate D2E/DX2 ! ! R3 R(1,19) 1.1168 estimate D2E/DX2 ! ! R4 R(1,20) 1.116 estimate D2E/DX2 ! ! R5 R(2,3) 1.5338 estimate D2E/DX2 ! ! R6 R(2,17) 1.1167 estimate D2E/DX2 ! ! R7 R(2,18) 1.1163 estimate D2E/DX2 ! ! R8 R(3,4) 1.5452 estimate D2E/DX2 ! ! R9 R(3,15) 1.1155 estimate D2E/DX2 ! ! R10 R(3,16) 1.1148 estimate D2E/DX2 ! ! R11 R(4,5) 1.5486 estimate D2E/DX2 ! ! R12 R(4,14) 1.0918 estimate D2E/DX2 ! ! R13 R(5,6) 1.5373 estimate D2E/DX2 ! ! R14 R(5,9) 1.5349 estimate D2E/DX2 ! ! R15 R(5,13) 1.1168 estimate D2E/DX2 ! ! R16 R(6,7) 1.1158 estimate D2E/DX2 ! ! R17 R(6,8) 1.1164 estimate D2E/DX2 ! ! R18 R(9,10) 1.1146 estimate D2E/DX2 ! ! R19 R(9,11) 1.1142 estimate D2E/DX2 ! ! R20 R(9,12) 1.1144 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.4317 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.475 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.6479 estimate D2E/DX2 ! ! A4 A(6,1,19) 109.509 estimate D2E/DX2 ! ! A5 A(6,1,20) 109.6673 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.0061 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.2899 estimate D2E/DX2 ! ! A8 A(1,2,17) 109.9472 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.3746 estimate D2E/DX2 ! ! A10 A(3,2,17) 109.6396 estimate D2E/DX2 ! ! A11 A(3,2,18) 109.4539 estimate D2E/DX2 ! ! A12 A(17,2,18) 107.0379 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.6398 estimate D2E/DX2 ! ! A14 A(2,3,15) 110.6295 estimate D2E/DX2 ! ! A15 A(2,3,16) 110.2499 estimate D2E/DX2 ! ! A16 A(4,3,15) 110.029 estimate D2E/DX2 ! ! A17 A(4,3,16) 108.2904 estimate D2E/DX2 ! ! A18 A(15,3,16) 107.9558 estimate D2E/DX2 ! ! A19 A(3,4,5) 118.6722 estimate D2E/DX2 ! ! A20 A(3,4,14) 120.4701 estimate D2E/DX2 ! ! A21 A(5,4,14) 120.8404 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.9351 estimate D2E/DX2 ! ! A23 A(4,5,9) 111.4028 estimate D2E/DX2 ! ! A24 A(4,5,13) 107.2745 estimate D2E/DX2 ! ! A25 A(6,5,9) 111.585 estimate D2E/DX2 ! ! A26 A(6,5,13) 108.8324 estimate D2E/DX2 ! ! A27 A(9,5,13) 108.6851 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.698 estimate D2E/DX2 ! ! A29 A(1,6,7) 109.1885 estimate D2E/DX2 ! ! A30 A(1,6,8) 109.6297 estimate D2E/DX2 ! ! A31 A(5,6,7) 109.5679 estimate D2E/DX2 ! ! A32 A(5,6,8) 109.5896 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.0531 estimate D2E/DX2 ! ! A34 A(5,9,10) 111.1784 estimate D2E/DX2 ! ! A35 A(5,9,11) 111.2298 estimate D2E/DX2 ! ! A36 A(5,9,12) 111.035 estimate D2E/DX2 ! ! A37 A(10,9,11) 107.8773 estimate D2E/DX2 ! ! A38 A(10,9,12) 107.5049 estimate D2E/DX2 ! ! A39 A(11,9,12) 107.8488 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.6648 estimate D2E/DX2 ! ! D2 D(6,1,2,17) -178.6558 estimate D2E/DX2 ! ! D3 D(6,1,2,18) -61.395 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -179.0469 estimate D2E/DX2 ! ! D5 D(19,1,2,17) -57.3675 estimate D2E/DX2 ! ! D6 D(19,1,2,18) 59.8932 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -61.9398 estimate D2E/DX2 ! ! D8 D(20,1,2,17) 59.7396 estimate D2E/DX2 ! ! D9 D(20,1,2,18) 177.0003 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -60.0441 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 61.298 estimate D2E/DX2 ! ! D12 D(2,1,6,8) 178.2853 estimate D2E/DX2 ! ! D13 D(19,1,6,5) 178.6875 estimate D2E/DX2 ! ! D14 D(19,1,6,7) -59.9704 estimate D2E/DX2 ! ! D15 D(19,1,6,8) 57.0168 estimate D2E/DX2 ! ! D16 D(20,1,6,5) 61.5493 estimate D2E/DX2 ! ! D17 D(20,1,6,7) -177.1086 estimate D2E/DX2 ! ! D18 D(20,1,6,8) -60.1214 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -51.305 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -172.833 estimate D2E/DX2 ! ! D21 D(1,2,3,16) 67.8271 estimate D2E/DX2 ! ! D22 D(17,2,3,4) -173.1632 estimate D2E/DX2 ! ! D23 D(17,2,3,15) 65.3089 estimate D2E/DX2 ! ! D24 D(17,2,3,16) -54.031 estimate D2E/DX2 ! ! D25 D(18,2,3,4) 69.7083 estimate D2E/DX2 ! ! D26 D(18,2,3,15) -51.8196 estimate D2E/DX2 ! ! D27 D(18,2,3,16) -171.1595 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 47.8433 estimate D2E/DX2 ! ! D29 D(2,3,4,14) -133.6598 estimate D2E/DX2 ! ! D30 D(15,3,4,5) 169.7314 estimate D2E/DX2 ! ! D31 D(15,3,4,14) -11.7718 estimate D2E/DX2 ! ! D32 D(16,3,4,5) -72.4884 estimate D2E/DX2 ! ! D33 D(16,3,4,14) 106.0085 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -47.6608 estimate D2E/DX2 ! ! D35 D(3,4,5,9) -171.1787 estimate D2E/DX2 ! ! D36 D(3,4,5,13) 69.9895 estimate D2E/DX2 ! ! D37 D(14,4,5,6) 133.8481 estimate D2E/DX2 ! ! D38 D(14,4,5,9) 10.3302 estimate D2E/DX2 ! ! D39 D(14,4,5,13) -108.5016 estimate D2E/DX2 ! ! D40 D(4,5,6,1) 51.4454 estimate D2E/DX2 ! ! D41 D(4,5,6,7) -69.6766 estimate D2E/DX2 ! ! D42 D(4,5,6,8) 173.1392 estimate D2E/DX2 ! ! D43 D(9,5,6,1) 174.8549 estimate D2E/DX2 ! ! D44 D(9,5,6,7) 53.7329 estimate D2E/DX2 ! ! D45 D(9,5,6,8) -63.4513 estimate D2E/DX2 ! ! D46 D(13,5,6,1) -65.2148 estimate D2E/DX2 ! ! D47 D(13,5,6,7) 173.6632 estimate D2E/DX2 ! ! D48 D(13,5,6,8) 56.479 estimate D2E/DX2 ! ! D49 D(4,5,9,10) -59.8075 estimate D2E/DX2 ! ! D50 D(4,5,9,11) 60.4372 estimate D2E/DX2 ! ! D51 D(4,5,9,12) -179.4509 estimate D2E/DX2 ! ! D52 D(6,5,9,10) 178.1949 estimate D2E/DX2 ! ! D53 D(6,5,9,11) -61.5604 estimate D2E/DX2 ! ! D54 D(6,5,9,12) 58.5515 estimate D2E/DX2 ! ! D55 D(13,5,9,10) 58.1778 estimate D2E/DX2 ! ! D56 D(13,5,9,11) 178.4225 estimate D2E/DX2 ! ! D57 D(13,5,9,12) -61.4655 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 1.536642 3 6 0 1.429158 0.000000 2.093558 4 6 0 2.243387 -1.135813 1.434417 5 6 0 2.189679 -1.291516 -0.105424 6 6 0 0.722693 -1.234998 -0.561680 7 1 0 0.190754 -2.156046 -0.224594 8 1 0 0.677893 -1.220740 -1.677092 9 6 0 2.873343 -2.587913 -0.561514 10 1 0 3.944836 -2.607334 -0.255307 11 1 0 2.375732 -3.482672 -0.121959 12 1 0 2.839858 -2.688903 -1.670787 13 1 0 2.737870 -0.423863 -0.545807 14 1 0 2.862745 -1.797963 2.042668 15 1 0 1.419263 -0.130244 3.201351 16 1 0 1.932007 0.968577 1.865862 17 1 0 -0.551251 0.893269 1.917595 18 1 0 -0.543307 -0.902079 1.906957 19 1 0 -1.052742 0.017513 -0.372331 20 1 0 0.494421 0.927519 -0.375258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536642 0.000000 3 C 2.534852 1.533835 0.000000 4 C 2.894893 2.516606 1.545155 0.000000 5 C 2.544370 3.026398 2.661188 1.548624 0.000000 6 C 1.537202 2.539776 3.012408 2.511324 1.537339 7 H 2.176089 2.790497 3.399413 2.829575 2.181127 8 H 2.182289 3.503974 4.033907 3.484175 2.181890 9 C 3.907517 4.399506 3.978990 2.547386 1.534946 10 H 4.735515 5.056778 4.317869 2.813445 2.198731 11 H 4.217580 4.530349 4.234799 2.819144 2.199104 12 H 4.252825 5.057924 4.836379 3.522805 2.196767 13 H 2.823739 3.465861 2.976346 2.161637 1.116813 14 H 3.949743 3.418193 2.300094 1.091795 2.307337 15 H 3.504272 2.191467 1.115468 2.193719 3.588433 16 H 2.855212 2.186133 1.114829 2.170612 3.010047 17 H 2.186087 1.116661 2.179659 3.487210 4.047046 18 H 2.178397 1.116271 2.176967 2.836122 3.416218 19 H 1.116783 2.180080 3.498677 3.931789 3.506863 20 H 1.116047 2.181767 2.798049 3.254404 2.805499 6 7 8 9 10 6 C 0.000000 7 H 1.115757 0.000000 8 H 1.116403 1.794952 0.000000 9 C 2.540802 2.737938 2.816678 0.000000 10 H 3.515590 3.781234 3.823222 1.114557 0.000000 11 H 2.824523 2.558241 3.227605 1.114190 1.801690 12 H 2.797561 3.064826 2.613357 1.114364 1.797557 13 H 2.172356 3.097004 2.481597 2.168343 2.511713 14 H 3.417511 3.522533 4.352399 2.721377 2.665838 15 H 3.983226 4.165358 5.053516 4.723731 4.946006 16 H 3.494445 4.143095 4.349533 4.407594 4.619305 17 H 3.507029 3.799719 4.347597 5.476536 6.098403 18 H 2.794236 2.579688 3.799774 4.539700 5.265615 19 H 2.181011 2.508479 2.496152 4.715737 5.646176 20 H 2.182508 3.102142 2.518621 4.248791 4.941148 11 12 13 14 15 11 H 0.000000 12 H 1.801208 0.000000 13 H 3.109197 2.531084 0.000000 14 H 2.785864 3.818906 2.933249 0.000000 15 H 4.816430 5.683533 3.983232 2.491480 0.000000 16 H 4.895094 5.168098 2.899044 2.924257 1.803842 17 H 5.645871 6.099840 4.315264 4.348993 2.564865 18 H 4.392806 5.238205 4.124423 3.524516 2.474443 19 H 4.905957 4.915589 3.820164 4.945626 4.347855 20 H 4.801383 4.500887 2.624574 4.345524 3.842698 16 17 18 19 20 16 H 0.000000 17 H 2.484938 0.000000 18 H 3.102938 1.795397 0.000000 19 H 3.850034 2.502439 2.510045 0.000000 20 H 2.662886 2.520273 3.103677 1.794946 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 1.139595 -1.251021 0.229460 2 6 0 1.885448 -0.035410 -0.342609 3 6 0 1.281610 1.279089 0.167411 4 6 0 -0.245924 1.273640 -0.065213 5 6 0 -1.057750 0.025135 0.359534 6 6 0 -0.346610 -1.233766 -0.162825 7 1 0 -0.433037 -1.277722 -1.274361 8 1 0 -0.851697 -2.143772 0.241071 9 6 0 -2.507190 0.103031 -0.139584 10 1 0 -3.026081 1.000795 0.269083 11 1 0 -2.548455 0.160710 -1.251514 12 1 0 -3.088217 -0.793364 0.177734 13 1 0 -1.064760 -0.001838 1.476000 14 1 0 -0.743190 2.144097 -0.497703 15 1 0 1.743994 2.151468 -0.351650 16 1 0 1.468620 1.391037 1.260726 17 1 0 2.965580 -0.085357 -0.063770 18 1 0 1.833952 -0.060332 -1.457413 19 1 0 1.613730 -2.189598 -0.146668 20 1 0 1.234486 -1.260308 1.341427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2835147 2.1534068 1.5765628 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.2658478639 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.87D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.258149388 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0118 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.51743 -10.41165 -10.40883 -10.37121 -10.36964 Alpha occ. eigenvalues -- -10.35183 -10.34746 -1.04304 -0.96063 -0.93485 Alpha occ. eigenvalues -- -0.85318 -0.80631 -0.77796 -0.73894 -0.68029 Alpha occ. eigenvalues -- -0.64636 -0.62242 -0.61471 -0.59917 -0.58127 Alpha occ. eigenvalues -- -0.56431 -0.54300 -0.53492 -0.52261 -0.50187 Alpha occ. eigenvalues -- -0.49350 -0.48865 Alpha virt. eigenvalues -- -0.34456 -0.08966 -0.07275 -0.05916 -0.05302 Alpha virt. eigenvalues -- -0.03148 -0.02519 -0.01094 -0.00611 -0.00023 Alpha virt. eigenvalues -- 0.00786 0.01480 0.01913 0.02589 0.02978 Alpha virt. eigenvalues -- 0.06088 0.06756 0.07906 0.09318 0.09454 Alpha virt. eigenvalues -- 0.11135 0.30731 0.32082 0.34086 0.34794 Alpha virt. eigenvalues -- 0.35915 0.37670 0.37937 0.41919 0.43261 Alpha virt. eigenvalues -- 0.45524 0.47639 0.49868 0.50898 0.52684 Alpha virt. eigenvalues -- 0.55208 0.57920 0.61120 0.63404 0.64022 Alpha virt. eigenvalues -- 0.64552 0.66076 0.69312 0.70333 0.70882 Alpha virt. eigenvalues -- 0.73253 0.73753 0.74562 0.76745 0.77137 Alpha virt. eigenvalues -- 0.78169 0.78367 0.80776 0.88110 0.91312 Alpha virt. eigenvalues -- 0.96706 0.99435 1.11786 1.16290 1.17803 Alpha virt. eigenvalues -- 1.31180 1.31969 1.35629 1.42149 1.50158 Alpha virt. eigenvalues -- 1.51376 1.53520 1.59849 1.62275 1.67162 Alpha virt. eigenvalues -- 1.67926 1.68801 1.71826 1.73195 1.77165 Alpha virt. eigenvalues -- 1.80208 1.80986 1.82805 1.87752 1.90164 Alpha virt. eigenvalues -- 1.95830 1.99556 2.03064 2.07987 2.12968 Alpha virt. eigenvalues -- 2.16323 2.17175 2.20539 2.21190 2.24613 Alpha virt. eigenvalues -- 2.29115 2.41146 2.42963 2.49284 2.52668 Alpha virt. eigenvalues -- 2.55992 2.61000 3.85108 3.98562 4.03202 Alpha virt. eigenvalues -- 4.11386 4.28534 4.35101 4.40010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056661 0.363086 -0.048912 -0.016960 -0.038230 0.350335 2 C 0.363086 5.064740 0.317830 -0.029870 -0.014942 -0.044236 3 C -0.048912 0.317830 5.152367 0.346209 -0.039536 -0.012889 4 C -0.016960 -0.029870 0.346209 5.081587 0.348752 -0.032202 5 C -0.038230 -0.014942 -0.039536 0.348752 5.073192 0.327710 6 C 0.350335 -0.044236 -0.012889 -0.032202 0.327710 5.087196 7 H -0.037841 -0.004348 0.000165 -0.008732 -0.040417 0.378790 8 H -0.026730 0.004056 0.000044 0.004305 -0.028777 0.375203 9 C 0.004271 0.000016 0.003077 -0.044387 0.349307 -0.053241 10 H -0.000159 -0.000002 0.000031 -0.003573 -0.030331 0.003960 11 H 0.000054 -0.000008 0.000075 -0.006835 -0.034783 -0.003874 12 H 0.000066 0.000004 -0.000101 0.003935 -0.025968 -0.002314 13 H -0.002600 0.000045 -0.000652 -0.033439 0.358296 -0.027591 14 H -0.000066 0.002294 -0.029389 0.347297 -0.031647 0.002566 15 H 0.004051 -0.029670 0.369888 -0.029055 0.002732 -0.000147 16 H -0.003083 -0.024586 0.354756 -0.024887 -0.002128 0.000362 17 H -0.027122 0.376662 -0.028642 0.003867 0.000164 0.004020 18 H -0.037770 0.380130 -0.038368 -0.006880 -0.000223 -0.003700 19 H 0.369739 -0.027196 0.004177 0.000618 0.003840 -0.026284 20 H 0.378266 -0.042598 -0.002806 -0.002065 -0.003826 -0.040720 7 8 9 10 11 12 1 C -0.037841 -0.026730 0.004271 -0.000159 0.000054 0.000066 2 C -0.004348 0.004056 0.000016 -0.000002 -0.000008 0.000004 3 C 0.000165 0.000044 0.003077 0.000031 0.000075 -0.000101 4 C -0.008732 0.004305 -0.044387 -0.003573 -0.006835 0.003935 5 C -0.040417 -0.028777 0.349307 -0.030331 -0.034783 -0.025968 6 C 0.378790 0.375203 -0.053241 0.003960 -0.003874 -0.002314 7 H 0.542367 -0.026748 -0.002158 0.000056 0.004128 -0.000347 8 H -0.026748 0.499658 -0.002238 0.000007 -0.000395 0.002727 9 C -0.002158 -0.002238 5.128827 0.368458 0.379466 0.375357 10 H 0.000056 0.000007 0.368458 0.523463 -0.025826 -0.021696 11 H 0.004128 -0.000395 0.379466 -0.025826 0.522172 -0.023070 12 H -0.000347 0.002727 0.375357 -0.021696 -0.023070 0.488587 13 H 0.004434 -0.006306 -0.033210 -0.001571 0.003854 -0.003276 14 H 0.000026 -0.000074 -0.002419 0.002315 0.001034 -0.000001 15 H -0.000012 0.000009 -0.000082 -0.000002 0.000002 0.000001 16 H 0.000049 -0.000039 -0.000023 0.000012 -0.000004 0.000001 17 H -0.000060 -0.000120 0.000005 -0.000000 -0.000000 -0.000000 18 H 0.004723 -0.000058 -0.000023 0.000002 -0.000010 0.000000 19 H -0.002496 -0.002116 -0.000125 0.000002 0.000002 -0.000000 20 H 0.004700 -0.003119 0.000053 0.000004 0.000002 -0.000005 13 14 15 16 17 18 1 C -0.002600 -0.000066 0.004051 -0.003083 -0.027122 -0.037770 2 C 0.000045 0.002294 -0.029670 -0.024586 0.376662 0.380130 3 C -0.000652 -0.029389 0.369888 0.354756 -0.028642 -0.038368 4 C -0.033439 0.347297 -0.029055 -0.024887 0.003867 -0.006880 5 C 0.358296 -0.031647 0.002732 -0.002128 0.000164 -0.000223 6 C -0.027591 0.002566 -0.000147 0.000362 0.004020 -0.003700 7 H 0.004434 0.000026 -0.000012 0.000049 -0.000060 0.004723 8 H -0.006306 -0.000074 0.000009 -0.000039 -0.000120 -0.000058 9 C -0.033210 -0.002419 -0.000082 -0.000023 0.000005 -0.000023 10 H -0.001571 0.002315 -0.000002 0.000012 -0.000000 0.000002 11 H 0.003854 0.001034 0.000002 -0.000004 -0.000000 -0.000010 12 H -0.003276 -0.000001 0.000001 0.000001 -0.000000 0.000000 13 H 0.488474 0.002279 -0.000035 -0.000282 -0.000044 0.000052 14 H 0.002279 0.434478 -0.003610 0.002111 -0.000079 0.000016 15 H -0.000035 -0.003610 0.483139 -0.021801 -0.001412 -0.003196 16 H -0.000282 0.002111 -0.021801 0.460305 -0.005733 0.004007 17 H -0.000044 -0.000079 -0.001412 -0.005733 0.494921 -0.026018 18 H 0.000052 0.000016 -0.003196 0.004007 -0.026018 0.536824 19 H 0.000089 0.000010 -0.000116 0.000083 -0.002119 -0.002557 20 H 0.003778 -0.000032 0.000011 0.003551 -0.003095 0.004687 19 20 1 C 0.369739 0.378266 2 C -0.027196 -0.042598 3 C 0.004177 -0.002806 4 C 0.000618 -0.002065 5 C 0.003840 -0.003826 6 C -0.026284 -0.040720 7 H -0.002496 0.004700 8 H -0.002116 -0.003119 9 C -0.000125 0.000053 10 H 0.000002 0.000004 11 H 0.000002 0.000002 12 H -0.000000 -0.000005 13 H 0.000089 0.003778 14 H 0.000010 -0.000032 15 H -0.000116 0.000011 16 H 0.000083 0.003551 17 H -0.002119 -0.003095 18 H -0.002557 0.004687 19 H 0.506120 -0.025082 20 H -0.025082 0.560983 Mulliken charges: 1 1 C -0.287057 2 C -0.291407 3 C -0.347323 4 C 0.102318 5 C -0.173186 6 C -0.282943 7 H 0.183723 8 H 0.210712 9 C -0.470932 10 H 0.184851 11 H 0.184016 12 H 0.206100 13 H 0.247705 14 H 0.272890 15 H 0.229307 16 H 0.257331 17 H 0.214807 18 H 0.188363 19 H 0.203413 20 H 0.167312 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083668 2 C 0.111762 3 C 0.139315 4 C 0.375208 5 C 0.074519 6 C 0.111492 9 C 0.104035 Electronic spatial extent (au): = 830.9183 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0425 Y= 2.5822 Z= 0.3200 Tot= 2.6023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9566 YY= -32.4950 ZZ= -39.4191 XY= 0.3570 XZ= -0.0978 YZ= -0.2833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6670 YY= 2.1285 ZZ= -4.7955 XY= 0.3570 XZ= -0.0978 YZ= -0.2833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9631 YYY= 8.8917 ZZZ= 1.7687 XYY= 0.5811 XXY= 1.9962 XXZ= 1.4577 XZZ= 0.3231 YZZ= 2.0344 YYZ= -1.0349 XYZ= 1.9831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -600.6654 YYYY= -287.6924 ZZZZ= -89.8781 XXXY= 5.2420 XXXZ= -1.4725 YYYX= -1.1927 YYYZ= -5.0106 ZZZX= 1.7726 ZZZY= 1.6238 XXYY= -147.9194 XXZZ= -122.6810 YYZZ= -68.6718 XXYZ= 0.4293 YYXZ= -1.4293 ZZXY= 1.7348 N-N= 3.132658478639D+02 E-N=-1.248841725500D+03 KE= 2.710489984739D+02 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 -0.005210633 0.006261974 -0.005089941 2 6 -0.027330789 0.002721781 -0.010267283 3 6 0.027966314 -0.035432691 0.012981384 4 6 -0.019744212 0.049528387 -0.031359238 5 6 0.018646547 -0.017946945 0.035761846 6 6 -0.028540124 0.006598144 -0.008340460 7 1 0.007428524 0.008006142 -0.004804038 8 1 0.005145377 -0.002694195 0.013322079 9 6 0.012339188 -0.011428093 -0.002478355 10 1 -0.011076886 -0.000616904 -0.004414914 11 1 0.004705748 0.009595500 -0.005731271 12 1 -0.000433873 0.002178378 0.013305836 13 1 -0.005824343 -0.000173792 0.007965386 14 1 -0.002389186 -0.003656740 0.000100872 15 1 0.004676098 0.003142723 -0.012785974 16 1 -0.001268523 -0.007232269 -0.002273388 17 1 0.009370754 -0.011032677 -0.000951774 18 1 0.005988671 0.010754854 -0.002034923 19 1 0.012001891 -0.000151226 0.004309648 20 1 -0.006450544 -0.008422351 0.002784508 ------------------------------------------------------------------- Cartesian Forces: Max 0.049528387 RMS 0.014139092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040510495 RMS 0.007281735 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 --- 0.00231 0.00304 0.00469 0.00526 0.00673 Eigenvalues --- 0.02177 0.02446 0.03792 0.04026 0.04268 Eigenvalues --- 0.04515 0.04791 0.04979 0.05436 0.05472 Eigenvalues --- 0.05517 0.05927 0.06310 0.07032 0.08068 Eigenvalues --- 0.08080 0.08119 0.08495 0.08841 0.10365 Eigenvalues --- 0.12072 0.13785 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16219 0.17824 0.20746 0.26787 Eigenvalues --- 0.27155 0.27535 0.28375 0.28498 0.28929 Eigenvalues --- 0.28971 0.31889 0.31892 0.31905 0.31931 Eigenvalues --- 0.31945 0.31968 0.31998 0.32028 0.32094 Eigenvalues --- 0.32122 0.32142 0.32160 0.34606 RFO step: Lambda=-2.33072089D-02 EMin= 2.30544273D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04157988 RMS(Int)= 0.00132255 Iteration 2 RMS(Cart)= 0.00166573 RMS(Int)= 0.00034632 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00034632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90383 -0.00592 0.00000 -0.01684 -0.01701 2.88682 R2 2.90489 -0.00450 0.00000 -0.01256 -0.01286 2.89203 R3 2.11041 -0.01275 0.00000 -0.03726 -0.03726 2.07315 R4 2.10902 -0.01079 0.00000 -0.03147 -0.03147 2.07756 R5 2.89853 0.01404 0.00000 0.04548 0.04545 2.94398 R6 2.11018 -0.01378 0.00000 -0.04024 -0.04024 2.06994 R7 2.10945 -0.01228 0.00000 -0.03583 -0.03583 2.07362 R8 2.91992 -0.04051 0.00000 -0.13526 -0.13496 2.78496 R9 2.10793 -0.01311 0.00000 -0.03815 -0.03815 2.06978 R10 2.10672 -0.00639 0.00000 -0.01857 -0.01857 2.08815 R11 2.92648 -0.03954 0.00000 -0.13374 -0.13353 2.79294 R12 2.06319 0.00092 0.00000 0.00249 0.00249 2.06568 R13 2.90515 0.01610 0.00000 0.05121 0.05123 2.95638 R14 2.90063 0.00249 0.00000 0.00796 0.00796 2.90859 R15 2.11047 -0.00613 0.00000 -0.01793 -0.01793 2.09254 R16 2.10848 -0.01160 0.00000 -0.03380 -0.03380 2.07468 R17 2.10970 -0.01355 0.00000 -0.03955 -0.03955 2.07015 R18 2.10621 -0.01185 0.00000 -0.03440 -0.03440 2.07181 R19 2.10551 -0.01207 0.00000 -0.03499 -0.03499 2.07052 R20 2.10584 -0.01343 0.00000 -0.03896 -0.03896 2.06688 A1 1.94485 -0.00825 0.00000 -0.02173 -0.02171 1.92314 A2 1.91070 0.00261 0.00000 0.00994 0.01007 1.92077 A3 1.91372 0.00250 0.00000 0.00326 0.00314 1.91685 A4 1.91129 0.00337 0.00000 0.01138 0.01162 1.92291 A5 1.91406 0.00188 0.00000 0.00318 0.00294 1.91700 A6 1.86761 -0.00182 0.00000 -0.00527 -0.00531 1.86230 A7 1.94238 -0.00339 0.00000 -0.00557 -0.00602 1.93636 A8 1.91894 0.00402 0.00000 0.02731 0.02712 1.94606 A9 1.90895 0.00190 0.00000 0.01348 0.01377 1.92272 A10 1.91357 -0.00115 0.00000 -0.02109 -0.02070 1.89287 A11 1.91033 -0.00036 0.00000 -0.00950 -0.00955 1.90078 A12 1.86816 -0.00092 0.00000 -0.00462 -0.00519 1.86297 A13 1.91358 0.00276 0.00000 0.02030 0.01964 1.93322 A14 1.93085 0.00314 0.00000 0.04003 0.03975 1.97060 A15 1.92422 -0.00093 0.00000 -0.01636 -0.01631 1.90791 A16 1.92037 -0.00129 0.00000 0.00179 0.00039 1.92075 A17 1.89002 -0.00395 0.00000 -0.04500 -0.04478 1.84525 A18 1.88418 0.00005 0.00000 -0.00307 -0.00311 1.88108 A19 2.07122 0.01410 0.00000 0.06028 0.06051 2.13173 A20 2.10260 -0.00598 0.00000 -0.02373 -0.02468 2.07792 A21 2.10906 -0.00808 0.00000 -0.03512 -0.03607 2.07300 A22 1.90128 -0.00102 0.00000 0.00435 0.00291 1.90419 A23 1.94435 0.00135 0.00000 0.02090 0.02013 1.96447 A24 1.87229 -0.00345 0.00000 -0.05590 -0.05602 1.81627 A25 1.94753 0.00421 0.00000 0.03896 0.03846 1.98599 A26 1.89948 -0.00255 0.00000 -0.02843 -0.02912 1.87037 A27 1.89691 0.00107 0.00000 0.01509 0.01568 1.91259 A28 1.94950 -0.00052 0.00000 0.01046 0.00993 1.95942 A29 1.90570 0.00158 0.00000 0.01592 0.01626 1.92196 A30 1.91340 0.00352 0.00000 0.02533 0.02546 1.93886 A31 1.91232 -0.00108 0.00000 -0.01663 -0.01674 1.89558 A32 1.91270 -0.00311 0.00000 -0.03085 -0.03078 1.88192 A33 1.86843 -0.00037 0.00000 -0.00473 -0.00560 1.86283 A34 1.94043 0.00246 0.00000 0.01634 0.01632 1.95675 A35 1.94133 0.00017 0.00000 0.00145 0.00134 1.94267 A36 1.93793 -0.00254 0.00000 -0.01733 -0.01733 1.92060 A37 1.88281 -0.00027 0.00000 0.00508 0.00496 1.88778 A38 1.87631 -0.00013 0.00000 -0.00173 -0.00165 1.87466 A39 1.88232 0.00030 0.00000 -0.00389 -0.00396 1.87835 D1 1.04135 -0.00175 0.00000 -0.02533 -0.02567 1.01567 D2 -3.11813 -0.00273 0.00000 -0.03706 -0.03750 3.12755 D3 -1.07155 -0.00039 0.00000 -0.01881 -0.01895 -1.09050 D4 -3.12496 -0.00113 0.00000 -0.01850 -0.01860 3.13962 D5 -1.00125 -0.00211 0.00000 -0.03023 -0.03043 -1.03168 D6 1.04533 0.00023 0.00000 -0.01198 -0.01188 1.03345 D7 -1.08105 -0.00037 0.00000 -0.01720 -0.01729 -1.09834 D8 1.04265 -0.00135 0.00000 -0.02893 -0.02912 1.01353 D9 3.08924 0.00099 0.00000 -0.01068 -0.01057 3.07867 D10 -1.04797 0.00043 0.00000 0.02071 0.02090 -1.02707 D11 1.06985 -0.00019 0.00000 0.01740 0.01748 1.08734 D12 3.11167 0.00229 0.00000 0.03537 0.03563 -3.13589 D13 3.11868 0.00026 0.00000 0.01473 0.01475 3.13343 D14 -1.04668 -0.00036 0.00000 0.01142 0.01134 -1.03535 D15 0.99513 0.00212 0.00000 0.02939 0.02948 1.02462 D16 1.07424 -0.00059 0.00000 0.01262 0.01262 1.08686 D17 -3.09113 -0.00121 0.00000 0.00931 0.00921 -3.08192 D18 -1.04932 0.00127 0.00000 0.02728 0.02736 -1.02196 D19 -0.89544 0.00278 0.00000 0.03503 0.03487 -0.86058 D20 -3.01650 0.00054 0.00000 -0.00662 -0.00720 -3.02370 D21 1.18381 -0.00093 0.00000 -0.01776 -0.01795 1.16585 D22 -3.02227 0.00074 0.00000 0.01863 0.01873 -3.00353 D23 1.13985 -0.00150 0.00000 -0.02302 -0.02333 1.11653 D24 -0.94302 -0.00297 0.00000 -0.03416 -0.03409 -0.97710 D25 1.21664 0.00273 0.00000 0.04197 0.04189 1.25853 D26 -0.90442 0.00049 0.00000 0.00032 -0.00017 -0.90460 D27 -2.98730 -0.00098 0.00000 -0.01082 -0.01093 -2.99823 D28 0.83502 -0.00241 0.00000 -0.04564 -0.04595 0.78908 D29 -2.33280 -0.00077 0.00000 0.01594 0.01601 -2.31679 D30 2.96237 0.00247 0.00000 0.01860 0.01811 2.98048 D31 -0.20546 0.00410 0.00000 0.08018 0.08007 -0.12539 D32 -1.26516 -0.00052 0.00000 -0.01046 -0.01068 -1.27584 D33 1.85020 0.00112 0.00000 0.05112 0.05128 1.90148 D34 -0.83184 0.00432 0.00000 0.05639 0.05612 -0.77571 D35 -2.98763 -0.00121 0.00000 -0.01000 -0.00999 -2.99763 D36 1.22155 -0.00114 0.00000 -0.00570 -0.00541 1.21614 D37 2.33609 0.00263 0.00000 -0.00562 -0.00584 2.33025 D38 0.18030 -0.00289 0.00000 -0.07201 -0.07196 0.10834 D39 -1.89371 -0.00282 0.00000 -0.06770 -0.06737 -1.96108 D40 0.89789 -0.00371 0.00000 -0.04245 -0.04212 0.85577 D41 -1.21609 -0.00462 0.00000 -0.05807 -0.05763 -1.27372 D42 3.02185 -0.00174 0.00000 -0.02468 -0.02476 2.99709 D43 3.05179 0.00011 0.00000 0.01327 0.01365 3.06544 D44 0.93782 -0.00080 0.00000 -0.00235 -0.00186 0.93595 D45 -1.10743 0.00208 0.00000 0.03104 0.03101 -1.07643 D46 -1.13821 0.00239 0.00000 0.03765 0.03756 -1.10065 D47 3.03099 0.00147 0.00000 0.02203 0.02205 3.05305 D48 0.98574 0.00435 0.00000 0.05541 0.05492 1.04067 D49 -1.04384 0.00129 0.00000 0.02625 0.02646 -1.01738 D50 1.05483 0.00272 0.00000 0.04471 0.04499 1.09981 D51 -3.13201 0.00151 0.00000 0.02912 0.02943 -3.10258 D52 3.11009 -0.00134 0.00000 -0.02185 -0.02202 3.08807 D53 -1.07443 0.00010 0.00000 -0.00339 -0.00349 -1.07792 D54 1.02192 -0.00111 0.00000 -0.01898 -0.01905 1.00286 D55 1.01540 -0.00147 0.00000 -0.02052 -0.02072 0.99467 D56 3.11406 -0.00004 0.00000 -0.00206 -0.00220 3.11186 D57 -1.07278 -0.00125 0.00000 -0.01765 -0.01776 -1.09053 Item Value Threshold Converged? Maximum Force 0.040510 0.000450 NO RMS Force 0.007282 0.000300 NO Maximum Displacement 0.146448 0.001800 NO RMS Displacement 0.042504 0.001200 NO Predicted change in Energy=-1.321702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030962 0.014621 -0.006938 2 6 0 -0.013370 -0.001990 1.520510 3 6 0 1.447384 -0.046335 2.060179 4 6 0 2.221057 -1.104941 1.387363 5 6 0 2.173894 -1.303648 -0.076421 6 6 0 0.687403 -1.219750 -0.556843 7 1 0 0.165192 -2.132461 -0.241284 8 1 0 0.688510 -1.219765 -1.652316 9 6 0 2.898838 -2.586269 -0.521782 10 1 0 3.951952 -2.592143 -0.216968 11 1 0 2.418354 -3.479504 -0.107335 12 1 0 2.873172 -2.672086 -1.611857 13 1 0 2.699844 -0.419068 -0.485157 14 1 0 2.824496 -1.787149 1.991800 15 1 0 1.496760 -0.177838 3.146416 16 1 0 1.957819 0.901648 1.811548 17 1 0 -0.510351 0.880664 1.937356 18 1 0 -0.557721 -0.877842 1.895551 19 1 0 -1.065477 0.043805 -0.370909 20 1 0 0.459544 0.926843 -0.375617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527640 0.000000 3 C 2.542085 1.557887 0.000000 4 C 2.875601 2.495374 1.473736 0.000000 5 C 2.569834 3.004767 2.583352 1.477962 0.000000 6 C 1.530397 2.507871 2.967032 2.478953 1.564448 7 H 2.168722 2.770327 3.360457 2.816890 2.179218 8 H 2.179132 3.470221 3.966793 3.406102 2.167221 9 C 3.951382 4.396637 3.901859 2.509693 1.539158 10 H 4.764760 5.044948 4.235493 2.789560 2.200333 11 H 4.268271 4.544917 4.174632 2.812757 2.189764 12 H 4.269443 5.027251 4.734055 3.446232 2.172366 13 H 2.806078 3.399733 2.861175 2.050851 1.107327 14 H 3.923643 3.385615 2.220709 1.093111 2.221395 15 H 3.509219 2.225979 1.095282 2.116222 3.480321 16 H 2.837068 2.187887 1.105003 2.067759 2.911090 17 H 2.181771 1.095367 2.169595 3.421360 4.003959 18 H 2.166433 1.097311 2.176914 2.833979 3.395836 19 H 1.097063 2.164831 3.497540 3.900313 3.520778 20 H 1.099395 2.163719 2.802857 3.215459 2.829065 6 7 8 9 10 6 C 0.000000 7 H 1.097872 0.000000 8 H 1.095474 1.760082 0.000000 9 C 2.599817 2.785218 2.833900 0.000000 10 H 3.557563 3.814636 3.820170 1.096355 0.000000 11 H 2.881794 2.628536 3.238171 1.095674 1.775205 12 H 2.828412 3.082664 2.623665 1.093748 1.765183 13 H 2.167060 3.069145 2.459438 2.176626 2.522292 14 H 3.374120 3.489671 4.261918 2.638601 2.607265 15 H 3.931255 4.131602 4.976616 4.606739 4.813439 16 H 3.423969 4.078412 4.255572 4.300641 4.505333 17 H 3.473814 3.779121 4.328373 5.448812 6.050921 18 H 2.771546 2.581228 3.775892 4.550827 5.266756 19 H 2.168809 2.503495 2.512983 4.759816 5.669790 20 H 2.166247 3.076367 2.508049 4.279426 4.960378 11 12 13 14 15 11 H 0.000000 12 H 1.767023 0.000000 13 H 3.096491 2.524992 0.000000 14 H 2.726790 3.711041 2.832403 0.000000 15 H 4.726228 5.545894 3.833266 2.384513 0.000000 16 H 4.805070 5.032807 2.751317 2.830769 1.777565 17 H 5.636412 6.055342 4.226490 4.270995 2.571138 18 H 4.431390 5.224198 4.060785 3.503641 2.505108 19 H 4.961881 4.942567 3.795384 4.905780 4.357265 20 H 4.829577 4.506238 2.615802 4.308529 3.834170 16 17 18 19 20 16 H 0.000000 17 H 2.471463 0.000000 18 H 3.082464 1.759641 0.000000 19 H 3.826137 2.517257 2.498817 0.000000 20 H 2.651256 2.508520 3.074072 1.762233 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 1.211882 -1.220054 0.236655 2 6 0 1.882145 0.024448 -0.342693 3 6 0 1.169890 1.320141 0.148107 4 6 0 -0.288319 1.217665 -0.039032 5 6 0 -1.045477 0.004282 0.333506 6 6 0 -0.265307 -1.258151 -0.161564 7 1 0 -0.360562 -1.323010 -1.253371 8 1 0 -0.762194 -2.142778 0.251474 9 6 0 -2.509647 0.053890 -0.138462 10 1 0 -3.044995 0.920271 0.267473 11 1 0 -2.574480 0.093780 -1.231488 12 1 0 -3.040674 -0.843302 0.192207 13 1 0 -1.012380 -0.004338 1.440304 14 1 0 -0.824575 2.052224 -0.498197 15 1 0 1.548314 2.225249 -0.338941 16 1 0 1.324988 1.432629 1.236373 17 1 0 2.938513 0.080616 -0.058512 18 1 0 1.850942 -0.004881 -1.439168 19 1 0 1.723172 -2.122973 -0.119529 20 1 0 1.302935 -1.216800 1.332268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3444995 2.1847224 1.5951332 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1024096161 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.64D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999810 0.001763 0.000072 -0.019391 Ang= 2.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.272709167 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0103 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 0.004597293 -0.000073189 0.001081030 2 6 -0.010352365 0.004516643 -0.004597109 3 6 0.011414377 -0.016251036 0.005508239 4 6 -0.007999552 0.012542771 -0.011044586 5 6 0.010888407 -0.012788539 0.018125725 6 6 -0.011378198 0.004912190 -0.006122474 7 1 0.001942550 -0.000092795 -0.000229655 8 1 0.002535514 -0.000764106 0.000781421 9 6 0.001375260 0.000066707 -0.002882705 10 1 -0.001168578 0.001090443 0.000034537 11 1 -0.000592541 0.000949993 -0.000222833 12 1 -0.000218063 0.000059228 0.000251085 13 1 -0.002087203 0.002924281 -0.001124617 14 1 0.000074345 -0.001070559 0.000384531 15 1 -0.000124353 0.003042953 -0.000924405 16 1 -0.001618523 0.002323572 -0.001284203 17 1 0.002425746 -0.000384864 0.001156828 18 1 0.001479215 0.000745535 0.000932844 19 1 0.000540392 -0.001511520 0.000648353 20 1 -0.001733723 -0.000237708 -0.000472006 ------------------------------------------------------------------- Cartesian Forces: Max 0.018125725 RMS 0.005505956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009305588 RMS 0.001810336 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D-02 DEPred=-1.32D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 5.0454D-01 1.0944D+00 Trust test= 1.10D+00 RLast= 3.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00304 0.00450 0.00524 0.00634 Eigenvalues --- 0.02108 0.02385 0.03540 0.03884 0.04166 Eigenvalues --- 0.04515 0.04770 0.04958 0.05343 0.05553 Eigenvalues --- 0.05573 0.05941 0.06406 0.06988 0.07865 Eigenvalues --- 0.07896 0.08152 0.08552 0.09279 0.10541 Eigenvalues --- 0.12027 0.14043 0.15932 0.15994 0.16000 Eigenvalues --- 0.16044 0.16376 0.18046 0.20921 0.23786 Eigenvalues --- 0.27096 0.27489 0.28159 0.28357 0.28874 Eigenvalues --- 0.29066 0.31823 0.31897 0.31917 0.31939 Eigenvalues --- 0.31960 0.31986 0.32015 0.32027 0.32100 Eigenvalues --- 0.32129 0.32155 0.33659 0.34632 RFO step: Lambda=-2.49611851D-03 EMin= 2.37652512D-03 Quartic linear search produced a step of 0.23597. Iteration 1 RMS(Cart)= 0.03097874 RMS(Int)= 0.00087882 Iteration 2 RMS(Cart)= 0.00115492 RMS(Int)= 0.00038588 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00038588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88682 -0.00007 -0.00401 0.00783 0.00339 2.89021 R2 2.89203 -0.00056 -0.00303 0.00295 -0.00048 2.89155 R3 2.07315 -0.00076 -0.00879 0.00299 -0.00580 2.06735 R4 2.07756 -0.00081 -0.00743 0.00189 -0.00553 2.07202 R5 2.94398 0.00530 0.01073 0.01582 0.02646 2.97044 R6 2.06994 -0.00097 -0.00950 0.00268 -0.00682 2.06312 R7 2.07362 -0.00101 -0.00845 0.00182 -0.00663 2.06699 R8 2.78496 -0.00767 -0.03185 -0.01517 -0.04659 2.73837 R9 2.06978 -0.00129 -0.00900 0.00114 -0.00786 2.06192 R10 2.08815 0.00154 -0.00438 0.00881 0.00443 2.09258 R11 2.79294 -0.00931 -0.03151 -0.02472 -0.05578 2.73717 R12 2.06568 0.00092 0.00059 0.00288 0.00346 2.06914 R13 2.95638 0.00657 0.01209 0.01904 0.03120 2.98758 R14 2.90859 -0.00127 0.00188 -0.00667 -0.00479 2.90379 R15 2.09254 0.00176 -0.00423 0.00961 0.00538 2.09793 R16 2.07468 -0.00091 -0.00798 0.00188 -0.00609 2.06858 R17 2.07015 -0.00078 -0.00933 0.00330 -0.00603 2.06412 R18 2.07181 -0.00112 -0.00812 0.00120 -0.00692 2.06489 R19 2.07052 -0.00060 -0.00826 0.00328 -0.00498 2.06555 R20 2.06688 -0.00025 -0.00919 0.00524 -0.00395 2.06293 A1 1.92314 0.00014 -0.00512 0.02660 0.02086 1.94400 A2 1.92077 -0.00001 0.00238 -0.01210 -0.00942 1.91135 A3 1.91685 0.00016 0.00074 0.00349 0.00419 1.92104 A4 1.92291 -0.00046 0.00274 -0.01788 -0.01482 1.90809 A5 1.91700 0.00018 0.00069 0.00248 0.00303 1.92003 A6 1.86230 -0.00001 -0.00125 -0.00367 -0.00503 1.85727 A7 1.93636 -0.00176 -0.00142 -0.00198 -0.00368 1.93268 A8 1.94606 0.00220 0.00640 0.01321 0.01952 1.96558 A9 1.92272 0.00100 0.00325 0.00974 0.01299 1.93571 A10 1.89287 -0.00065 -0.00489 -0.01129 -0.01596 1.87691 A11 1.90078 -0.00071 -0.00225 -0.01735 -0.01958 1.88121 A12 1.86297 -0.00010 -0.00123 0.00701 0.00515 1.86812 A13 1.93322 0.00025 0.00463 0.00017 0.00478 1.93800 A14 1.97060 -0.00012 0.00938 0.00181 0.01031 1.98091 A15 1.90791 -0.00236 -0.00385 -0.04018 -0.04418 1.86373 A16 1.92075 0.00194 0.00009 0.03470 0.03386 1.95461 A17 1.84525 0.00031 -0.01057 0.01116 0.00034 1.84559 A18 1.88108 -0.00004 -0.00073 -0.00817 -0.00898 1.87209 A19 2.13173 0.00475 0.01428 0.01191 0.02574 2.15747 A20 2.07792 -0.00215 -0.00582 -0.00358 -0.01151 2.06640 A21 2.07300 -0.00259 -0.00851 -0.00484 -0.01545 2.05755 A22 1.90419 -0.00041 0.00069 -0.00122 -0.00107 1.90312 A23 1.96447 0.00275 0.00475 0.03522 0.03928 2.00375 A24 1.81627 -0.00105 -0.01322 0.00516 -0.00857 1.80771 A25 1.98599 -0.00032 0.00908 -0.00051 0.00764 1.99363 A26 1.87037 -0.00169 -0.00687 -0.04072 -0.04783 1.82254 A27 1.91259 0.00045 0.00370 -0.00126 0.00261 1.91520 A28 1.95942 -0.00123 0.00234 -0.00448 -0.00223 1.95719 A29 1.92196 0.00127 0.00384 0.01085 0.01464 1.93660 A30 1.93886 0.00188 0.00601 0.01422 0.02016 1.95901 A31 1.89558 -0.00096 -0.00395 -0.01649 -0.02045 1.87513 A32 1.88192 -0.00093 -0.00726 -0.01116 -0.01839 1.86353 A33 1.86283 -0.00007 -0.00132 0.00659 0.00452 1.86735 A34 1.95675 -0.00133 0.00385 -0.01346 -0.00963 1.94712 A35 1.94267 -0.00091 0.00032 -0.00773 -0.00746 1.93521 A36 1.92060 0.00019 -0.00409 0.00548 0.00140 1.92199 A37 1.88778 0.00124 0.00117 0.00726 0.00836 1.89614 A38 1.87466 0.00064 -0.00039 0.00613 0.00576 1.88043 A39 1.87835 0.00030 -0.00093 0.00344 0.00249 1.88085 D1 1.01567 -0.00042 -0.00606 -0.04110 -0.04728 0.96839 D2 3.12755 -0.00095 -0.00885 -0.04781 -0.05688 3.07067 D3 -1.09050 0.00096 -0.00447 -0.02448 -0.02887 -1.11937 D4 3.13962 -0.00091 -0.00439 -0.05398 -0.05849 3.08113 D5 -1.03168 -0.00144 -0.00718 -0.06070 -0.06809 -1.09977 D6 1.03345 0.00047 -0.00280 -0.03737 -0.04008 0.99337 D7 -1.09834 -0.00083 -0.00408 -0.06355 -0.06770 -1.16604 D8 1.01353 -0.00137 -0.00687 -0.07027 -0.07730 0.93624 D9 3.07867 0.00055 -0.00249 -0.04694 -0.04928 3.02938 D10 -1.02707 0.00035 0.00493 0.03637 0.04131 -0.98576 D11 1.08734 -0.00082 0.00413 0.01992 0.02392 1.11126 D12 -3.13589 0.00106 0.00841 0.04376 0.05230 -3.08359 D13 3.13343 0.00057 0.00348 0.04580 0.04935 -3.10040 D14 -1.03535 -0.00060 0.00267 0.02935 0.03196 -1.00339 D15 1.02462 0.00128 0.00696 0.05318 0.06033 1.08495 D16 1.08686 0.00075 0.00298 0.05944 0.06239 1.14925 D17 -3.08192 -0.00042 0.00217 0.04299 0.04500 -3.03691 D18 -1.02196 0.00146 0.00646 0.06682 0.07338 -0.94858 D19 -0.86058 0.00204 0.00823 0.02490 0.03301 -0.82757 D20 -3.02370 -0.00060 -0.00170 -0.02219 -0.02407 -3.04777 D21 1.16585 0.00116 -0.00424 0.01469 0.01047 1.17632 D22 -3.00353 0.00086 0.00442 0.01724 0.02168 -2.98185 D23 1.11653 -0.00178 -0.00550 -0.02986 -0.03540 1.08113 D24 -0.97710 -0.00002 -0.00804 0.00702 -0.00086 -0.97797 D25 1.25853 0.00170 0.00988 0.02436 0.03410 1.29262 D26 -0.90460 -0.00094 -0.00004 -0.02274 -0.02299 -0.92758 D27 -2.99823 0.00082 -0.00258 0.01414 0.01155 -2.98668 D28 0.78908 -0.00062 -0.01084 0.02332 0.01237 0.80145 D29 -2.31679 -0.00092 0.00378 -0.09222 -0.08863 -2.40542 D30 2.98048 0.00080 0.00427 0.05101 0.05548 3.03596 D31 -0.12539 0.00050 0.01889 -0.06454 -0.04552 -0.17091 D32 -1.27584 0.00188 -0.00252 0.06459 0.06212 -1.21372 D33 1.90148 0.00158 0.01210 -0.05095 -0.03888 1.86260 D34 -0.77571 0.00103 0.01324 -0.02871 -0.01559 -0.79130 D35 -2.99763 -0.00029 -0.00236 -0.05356 -0.05603 -3.05365 D36 1.21614 -0.00159 -0.00128 -0.07321 -0.07436 1.14178 D37 2.33025 0.00134 -0.00138 0.08654 0.08500 2.41525 D38 0.10834 0.00002 -0.01698 0.06169 0.04456 0.15290 D39 -1.96108 -0.00128 -0.01590 0.04204 0.02623 -1.93485 D40 0.85577 -0.00211 -0.00994 -0.01234 -0.02191 0.83386 D41 -1.27372 -0.00224 -0.01360 -0.01168 -0.02484 -1.29855 D42 2.99709 -0.00118 -0.00584 -0.00507 -0.01073 2.98636 D43 3.06544 0.00097 0.00322 0.03315 0.03632 3.10176 D44 0.93595 0.00084 -0.00044 0.03381 0.03339 0.96934 D45 -1.07643 0.00190 0.00732 0.04042 0.04750 -1.02893 D46 -1.10065 0.00015 0.00886 0.00258 0.01134 -1.08931 D47 3.05305 0.00002 0.00520 0.00324 0.00841 3.06146 D48 1.04067 0.00108 0.01296 0.00985 0.02252 1.06318 D49 -1.01738 0.00033 0.00624 0.00645 0.01303 -1.00435 D50 1.09981 0.00035 0.01061 0.00083 0.01182 1.11163 D51 -3.10258 0.00026 0.00694 0.00378 0.01109 -3.09149 D52 3.08807 -0.00112 -0.00520 -0.02053 -0.02614 3.06193 D53 -1.07792 -0.00110 -0.00082 -0.02616 -0.02736 -1.10528 D54 1.00286 -0.00119 -0.00450 -0.02321 -0.02808 0.97478 D55 0.99467 0.00094 -0.00489 0.03279 0.02791 1.02258 D56 3.11186 0.00095 -0.00052 0.02717 0.02669 3.13856 D57 -1.09053 0.00086 -0.00419 0.03011 0.02597 -1.06457 Item Value Threshold Converged? Maximum Force 0.009306 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.101226 0.001800 NO RMS Displacement 0.030728 0.001200 NO Predicted change in Energy=-2.163427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038602 0.008580 -0.006964 2 6 0 -0.020374 0.022427 1.522301 3 6 0 1.452556 -0.076621 2.062215 4 6 0 2.182610 -1.133363 1.391281 5 6 0 2.166361 -1.333388 -0.043196 6 6 0 0.677014 -1.224648 -0.562283 7 1 0 0.159303 -2.143249 -0.268346 8 1 0 0.723157 -1.219485 -1.653578 9 6 0 2.913224 -2.585732 -0.528001 10 1 0 3.958975 -2.577403 -0.211276 11 1 0 2.439755 -3.493900 -0.146173 12 1 0 2.896306 -2.634498 -1.618436 13 1 0 2.664240 -0.423397 -0.438822 14 1 0 2.829452 -1.781616 1.991501 15 1 0 1.512888 -0.164129 3.148147 16 1 0 1.960720 0.865821 1.779742 17 1 0 -0.463392 0.928940 1.939321 18 1 0 -0.582224 -0.824276 1.927051 19 1 0 -1.073994 0.016002 -0.360134 20 1 0 0.428364 0.920726 -0.397056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529436 0.000000 3 C 2.551924 1.571891 0.000000 4 C 2.862325 2.491216 1.449081 0.000000 5 C 2.581482 3.011781 2.553769 1.448447 0.000000 6 C 1.530143 2.527258 2.967730 2.468109 1.580959 7 H 2.176661 2.815821 3.372680 2.804996 2.175971 8 H 2.190835 3.490185 3.955412 3.377660 2.165443 9 C 3.964241 4.428569 3.890811 2.515316 1.536621 10 H 4.765466 5.059607 4.207708 2.794443 2.188444 11 H 4.292901 4.604410 4.186805 2.828785 2.180175 12 H 4.265722 5.042866 4.708964 3.438192 2.169583 13 H 2.771004 3.354387 2.800646 2.021211 1.110174 14 H 3.927391 3.405324 2.192682 1.094944 2.186456 15 H 3.520181 2.242560 1.091121 2.115306 3.461049 16 H 2.815043 2.168484 1.107347 2.048627 2.863898 17 H 2.194432 1.091759 2.167283 3.399231 3.995510 18 H 2.174762 1.093802 2.172001 2.833177 3.419911 19 H 1.093993 2.157247 3.501401 3.872204 3.524373 20 H 1.096466 2.166157 2.844589 3.239569 2.868254 6 7 8 9 10 6 C 0.000000 7 H 1.094647 0.000000 8 H 1.092283 1.757880 0.000000 9 C 2.618083 2.801302 2.816016 0.000000 10 H 3.567130 3.824821 3.794034 1.092693 0.000000 11 H 2.903430 2.653233 3.223654 1.093040 1.775453 12 H 2.833442 3.091158 2.593467 1.091656 1.764263 13 H 2.146232 3.043298 2.424292 2.178448 2.523461 14 H 3.386003 3.516729 4.247243 2.646037 2.600254 15 H 3.948503 4.173911 4.979359 4.619433 4.805513 16 H 3.391613 4.061313 4.203302 4.259831 4.451176 17 H 3.492347 3.834043 4.351155 5.462795 6.039606 18 H 2.818291 2.666331 3.831595 4.620408 5.316802 19 H 2.155483 2.488335 2.535583 4.763938 5.663805 20 H 2.166046 3.078457 2.499250 4.299642 4.973594 11 12 13 14 15 11 H 0.000000 12 H 1.764814 0.000000 13 H 3.092576 2.516806 0.000000 14 H 2.766483 3.709922 2.789000 0.000000 15 H 4.774830 5.544085 3.776132 2.384834 0.000000 16 H 4.790177 4.967411 2.660649 2.794363 1.770278 17 H 5.686744 6.053371 4.155293 4.265286 2.561591 18 H 4.534039 5.286545 4.037027 3.544036 2.513238 19 H 4.971079 4.936776 3.764792 4.898827 4.362619 20 H 4.857732 4.496902 2.609129 4.332792 3.862845 16 17 18 19 20 16 H 0.000000 17 H 2.430179 0.000000 18 H 3.056909 1.757281 0.000000 19 H 3.809297 2.548290 2.485783 0.000000 20 H 2.662627 2.500791 3.076978 1.754128 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 1.217500 -1.220800 0.229888 2 6 0 1.902493 0.031331 -0.319775 3 6 0 1.143915 1.328528 0.141400 4 6 0 -0.284154 1.197851 -0.066872 5 6 0 -1.044144 0.021636 0.303170 6 6 0 -0.259666 -1.268128 -0.166440 7 1 0 -0.371397 -1.342605 -1.252820 8 1 0 -0.776809 -2.126941 0.267245 9 6 0 -2.521470 0.049568 -0.118652 10 1 0 -3.040844 0.917410 0.294965 11 1 0 -2.615361 0.072389 -1.207413 12 1 0 -3.031710 -0.846003 0.240958 13 1 0 -0.970891 0.001890 1.410749 14 1 0 -0.831956 2.055181 -0.471594 15 1 0 1.539254 2.244198 -0.301093 16 1 0 1.281796 1.407015 1.237322 17 1 0 2.939335 0.121753 0.009952 18 1 0 1.913711 0.021869 -1.413479 19 1 0 1.723718 -2.111991 -0.152660 20 1 0 1.314309 -1.254080 1.321565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3687581 2.1801541 1.5886680 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.4277861580 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.49D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000289 0.000344 -0.001706 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.274315334 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0100 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 0.002891250 -0.000743158 0.001287857 2 6 -0.002157190 0.000915258 -0.001578886 3 6 -0.002265775 -0.001518037 0.002335758 4 6 0.012917255 0.005807600 0.000256965 5 6 0.001207163 -0.006969000 -0.000322198 6 6 -0.003755059 0.001893880 -0.001723566 7 1 -0.000574717 -0.000942731 0.000115205 8 1 0.000160405 0.000630481 -0.000779256 9 6 -0.001304700 0.001978485 -0.000235052 10 1 0.001078395 0.000019367 0.000539118 11 1 -0.000444446 -0.000980543 0.000272537 12 1 -0.000123466 0.000164950 -0.000901298 13 1 -0.000825319 0.001383949 -0.000135188 14 1 -0.003405126 -0.003107300 0.001001911 15 1 -0.000332863 0.000397661 0.000959966 16 1 -0.000260473 0.000607098 -0.000572485 17 1 -0.000077452 0.001152620 -0.000332489 18 1 -0.000862217 -0.000751870 0.000398439 19 1 -0.001770239 -0.000844158 -0.000082139 20 1 -0.000095425 0.000905447 -0.000505200 ------------------------------------------------------------------- Cartesian Forces: Max 0.012917255 RMS 0.002411893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004156593 RMS 0.000982500 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.61D-03 DEPred=-2.16D-03 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 8.4853D-01 1.0644D+00 Trust test= 7.42D-01 RLast= 3.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00304 0.00441 0.00540 0.00724 Eigenvalues --- 0.02020 0.02132 0.03338 0.03721 0.04122 Eigenvalues --- 0.04462 0.04732 0.04943 0.05424 0.05527 Eigenvalues --- 0.05601 0.06015 0.06222 0.07043 0.08028 Eigenvalues --- 0.08097 0.08146 0.08499 0.09210 0.10706 Eigenvalues --- 0.12092 0.14289 0.15912 0.15968 0.16003 Eigenvalues --- 0.16062 0.16535 0.18231 0.21276 0.23425 Eigenvalues --- 0.27137 0.27655 0.28224 0.28371 0.28977 Eigenvalues --- 0.30241 0.31859 0.31914 0.31918 0.31949 Eigenvalues --- 0.31960 0.31986 0.32016 0.32079 0.32112 Eigenvalues --- 0.32148 0.32167 0.34564 0.36279 RFO step: Lambda=-3.06421218D-03 EMin= 2.58846967D-03 Quartic linear search produced a step of -0.12981. Iteration 1 RMS(Cart)= 0.02595203 RMS(Int)= 0.00835237 Iteration 2 RMS(Cart)= 0.00676400 RMS(Int)= 0.00219225 Iteration 3 RMS(Cart)= 0.00008077 RMS(Int)= 0.00219033 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00219033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89021 -0.00070 -0.00044 -0.00369 -0.00537 2.88485 R2 2.89155 -0.00062 0.00006 -0.00661 -0.00775 2.88380 R3 2.06735 0.00170 0.00075 -0.00016 0.00059 2.06794 R4 2.07202 0.00089 0.00072 -0.00209 -0.00138 2.07065 R5 2.97044 0.00292 -0.00344 0.02915 0.02562 2.99606 R6 2.06312 0.00086 0.00089 -0.00324 -0.00235 2.06077 R7 2.06699 0.00117 0.00086 -0.00220 -0.00134 2.06565 R8 2.73837 0.00407 0.00605 -0.01938 -0.01206 2.72631 R9 2.06192 0.00090 0.00102 -0.00389 -0.00287 2.05905 R10 2.09258 0.00054 -0.00057 0.00457 0.00400 2.09658 R11 2.73717 0.00362 0.00724 -0.02768 -0.01912 2.71805 R12 2.06914 0.00038 -0.00045 0.00358 0.00313 2.07227 R13 2.98758 0.00416 -0.00405 0.03642 0.03245 3.02003 R14 2.90379 -0.00125 0.00062 -0.00724 -0.00661 2.89718 R15 2.09793 0.00081 -0.00070 0.00604 0.00534 2.10326 R16 2.06858 0.00109 0.00079 -0.00199 -0.00120 2.06738 R17 2.06412 0.00079 0.00078 -0.00284 -0.00206 2.06205 R18 2.06489 0.00119 0.00090 -0.00238 -0.00148 2.06341 R19 2.06555 0.00110 0.00065 -0.00116 -0.00052 2.06503 R20 2.06293 0.00089 0.00051 -0.00100 -0.00049 2.06244 A1 1.94400 0.00125 -0.00271 0.01224 0.00982 1.95382 A2 1.91135 -0.00054 0.00122 -0.01301 -0.01158 1.89977 A3 1.92104 -0.00031 -0.00054 0.00896 0.00788 1.92892 A4 1.90809 -0.00057 0.00192 -0.01686 -0.01464 1.89345 A5 1.92003 -0.00020 -0.00039 0.00885 0.00783 1.92787 A6 1.85727 0.00032 0.00065 -0.00118 -0.00040 1.85687 A7 1.93268 0.00015 0.00048 0.00113 0.00057 1.93325 A8 1.96558 -0.00041 -0.00253 0.01050 0.00748 1.97306 A9 1.93571 -0.00007 -0.00169 0.00792 0.00728 1.94299 A10 1.87691 0.00014 0.00207 -0.01325 -0.01040 1.86651 A11 1.88121 0.00003 0.00254 -0.01269 -0.01026 1.87095 A12 1.86812 0.00018 -0.00067 0.00493 0.00402 1.87214 A13 1.93800 0.00085 -0.00062 0.02530 0.02611 1.96410 A14 1.98091 -0.00058 -0.00134 -0.00038 -0.00284 1.97807 A15 1.86373 -0.00067 0.00573 -0.04089 -0.03564 1.82809 A16 1.95461 0.00036 -0.00439 0.02716 0.02115 1.97576 A17 1.84559 -0.00030 -0.00004 -0.00779 -0.00707 1.83852 A18 1.87209 0.00028 0.00117 -0.00939 -0.00823 1.86387 A19 2.15747 -0.00184 -0.00334 0.03245 0.02149 2.17896 A20 2.06640 0.00074 0.00149 -0.00816 -0.02174 2.04466 A21 2.05755 0.00124 0.00201 -0.00841 -0.02152 2.03603 A22 1.90312 0.00047 0.00014 0.02086 0.02219 1.92531 A23 2.00375 0.00074 -0.00510 0.03482 0.02794 2.03169 A24 1.80771 -0.00066 0.00111 -0.02047 -0.01858 1.78913 A25 1.99363 -0.00056 -0.00099 0.00122 -0.00117 1.99245 A26 1.82254 -0.00064 0.00621 -0.04791 -0.04180 1.78074 A27 1.91520 0.00051 -0.00034 0.00090 0.00072 1.91592 A28 1.95719 0.00016 0.00029 0.00243 0.00184 1.95904 A29 1.93660 0.00012 -0.00190 0.01033 0.00938 1.94598 A30 1.95901 -0.00041 -0.00262 0.01188 0.00878 1.96779 A31 1.87513 -0.00013 0.00265 -0.01478 -0.01220 1.86293 A32 1.86353 0.00012 0.00239 -0.01577 -0.01275 1.85077 A33 1.86735 0.00014 -0.00059 0.00406 0.00321 1.87056 A34 1.94712 -0.00012 0.00125 -0.00748 -0.00623 1.94088 A35 1.93521 0.00023 0.00097 -0.00419 -0.00323 1.93198 A36 1.92199 -0.00034 -0.00018 -0.00123 -0.00141 1.92058 A37 1.89614 -0.00004 -0.00109 0.00641 0.00532 1.90146 A38 1.88043 0.00023 -0.00075 0.00531 0.00456 1.88499 A39 1.88085 0.00004 -0.00032 0.00183 0.00151 1.88235 D1 0.96839 0.00010 0.00614 -0.01833 -0.01297 0.95542 D2 3.07067 0.00011 0.00738 -0.02732 -0.02079 3.04988 D3 -1.11937 0.00000 0.00375 -0.00832 -0.00522 -1.12459 D4 3.08113 -0.00017 0.00759 -0.04025 -0.03273 3.04841 D5 -1.09977 -0.00016 0.00884 -0.04924 -0.04054 -1.14032 D6 0.99337 -0.00026 0.00520 -0.03024 -0.02497 0.96840 D7 -1.16604 -0.00028 0.00879 -0.04412 -0.03549 -1.20153 D8 0.93624 -0.00027 0.01003 -0.05311 -0.04331 0.89293 D9 3.02938 -0.00037 0.00640 -0.03411 -0.02774 3.00165 D10 -0.98576 -0.00004 -0.00536 0.01579 0.01105 -0.97471 D11 1.11126 -0.00001 -0.00311 0.00574 0.00323 1.11449 D12 -3.08359 -0.00002 -0.00679 0.02602 0.02001 -3.06358 D13 -3.10040 0.00021 -0.00641 0.03547 0.02901 -3.07139 D14 -1.00339 0.00024 -0.00415 0.02542 0.02119 -0.98219 D15 1.08495 0.00023 -0.00783 0.04570 0.03798 1.12292 D16 1.14925 0.00027 -0.00810 0.04163 0.03358 1.18283 D17 -3.03691 0.00031 -0.00584 0.03158 0.02576 -3.01115 D18 -0.94858 0.00029 -0.00952 0.05186 0.04254 -0.90604 D19 -0.82757 0.00036 -0.00429 0.05952 0.05375 -0.77382 D20 -3.04777 -0.00037 0.00312 0.00169 0.00402 -3.04375 D21 1.17632 0.00006 -0.00136 0.04016 0.03800 1.21432 D22 -2.98185 0.00067 -0.00281 0.05456 0.05100 -2.93085 D23 1.08113 -0.00005 0.00460 -0.00327 0.00127 1.08240 D24 -0.97797 0.00037 0.00011 0.03520 0.03525 -0.94272 D25 1.29262 0.00038 -0.00443 0.06182 0.05647 1.34910 D26 -0.92758 -0.00034 0.00298 0.00399 0.00675 -0.92084 D27 -2.98668 0.00008 -0.00150 0.04246 0.04072 -2.94595 D28 0.80145 -0.00151 -0.00161 -0.10127 -0.10280 0.69865 D29 -2.40542 0.00123 0.01150 0.19141 0.20236 -2.20306 D30 3.03596 -0.00131 -0.00720 -0.05936 -0.06620 2.96976 D31 -0.17091 0.00142 0.00591 0.23332 0.23896 0.06805 D32 -1.21372 -0.00097 -0.00806 -0.06118 -0.06939 -1.28311 D33 1.86260 0.00176 0.00505 0.23151 0.23576 2.09836 D34 -0.79130 0.00170 0.00202 0.09918 0.10105 -0.69025 D35 -3.05365 0.00145 0.00727 0.05010 0.05697 -2.99668 D36 1.14178 0.00086 0.00965 0.04386 0.05370 1.19548 D37 2.41525 -0.00100 -0.01103 -0.19212 -0.20273 2.21252 D38 0.15290 -0.00126 -0.00578 -0.24120 -0.24681 -0.09391 D39 -1.93485 -0.00184 -0.00341 -0.24743 -0.25008 -2.18493 D40 0.83386 -0.00045 0.00284 -0.05422 -0.04983 0.78403 D41 -1.29855 -0.00061 0.00322 -0.05862 -0.05441 -1.35296 D42 2.98636 -0.00078 0.00139 -0.04867 -0.04646 2.93990 D43 3.10176 0.00051 -0.00471 0.01288 0.00877 3.11053 D44 0.96934 0.00035 -0.00433 0.00848 0.00420 0.97354 D45 -1.02893 0.00019 -0.00617 0.01844 0.01215 -1.01678 D46 -1.08931 0.00040 -0.00147 -0.01728 -0.01793 -1.10725 D47 3.06146 0.00024 -0.00109 -0.02167 -0.02251 3.03895 D48 1.06318 0.00008 -0.00292 -0.01172 -0.01456 1.04863 D49 -1.00435 0.00033 -0.00169 0.03236 0.03090 -0.97345 D50 1.11163 0.00036 -0.00153 0.03250 0.03119 1.14282 D51 -3.09149 0.00034 -0.00144 0.03134 0.03013 -3.06137 D52 3.06193 -0.00051 0.00339 -0.03035 -0.02732 3.03461 D53 -1.10528 -0.00048 0.00355 -0.03021 -0.02702 -1.13230 D54 0.97478 -0.00049 0.00365 -0.03137 -0.02809 0.94669 D55 1.02258 0.00030 -0.00362 0.02885 0.02537 1.04795 D56 3.13856 0.00033 -0.00346 0.02899 0.02566 -3.11897 D57 -1.06457 0.00032 -0.00337 0.02783 0.02460 -1.03997 Item Value Threshold Converged? Maximum Force 0.004157 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.204285 0.001800 NO RMS Displacement 0.029725 0.001200 NO Predicted change in Energy=-2.150661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036495 0.005132 -0.005193 2 6 0 -0.018833 0.032140 1.521061 3 6 0 1.465025 -0.079691 2.068149 4 6 0 2.232659 -1.090202 1.381861 5 6 0 2.179845 -1.342592 -0.033168 6 6 0 0.676487 -1.223797 -0.562151 7 1 0 0.167011 -2.147949 -0.273641 8 1 0 0.739759 -1.217308 -1.651488 9 6 0 2.924140 -2.586580 -0.532149 10 1 0 3.973882 -2.565487 -0.232369 11 1 0 2.461666 -3.496111 -0.140982 12 1 0 2.885434 -2.633593 -1.621845 13 1 0 2.648571 -0.427300 -0.458965 14 1 0 2.721349 -1.853037 1.999754 15 1 0 1.519904 -0.162049 3.153249 16 1 0 1.939914 0.885226 1.795522 17 1 0 -0.442746 0.946834 1.936815 18 1 0 -0.581773 -0.805974 1.940006 19 1 0 -1.076074 -0.012444 -0.346473 20 1 0 0.406614 0.921573 -0.410696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526596 0.000000 3 C 2.561349 1.585448 0.000000 4 C 2.876236 2.519572 1.442701 0.000000 5 C 2.594091 3.023194 2.553707 1.438331 0.000000 6 C 1.526044 2.529945 2.974769 2.493733 1.598131 7 H 2.179274 2.829890 3.383269 2.850687 2.181268 8 H 2.192537 3.493086 3.956752 3.383210 2.169909 9 C 3.969888 4.442348 3.895517 2.526010 1.533122 10 H 4.768942 5.075820 4.214964 2.795364 2.180303 11 H 4.303248 4.622101 4.188732 2.856552 2.174555 12 H 4.256066 5.041702 4.707019 3.439537 2.165279 13 H 2.757260 3.353599 2.812101 2.000265 1.112999 14 H 3.883080 3.360303 2.174347 1.096598 2.164844 15 H 3.525065 2.251546 1.089604 2.123041 3.461569 16 H 2.814841 2.154013 1.109463 2.039395 2.892204 17 H 2.196187 1.090513 2.170390 3.408120 4.000036 18 H 2.176929 1.093093 2.175613 2.883287 3.436264 19 H 1.094306 2.146492 3.506010 3.885411 3.531072 20 H 1.095739 2.168820 2.875315 3.254987 2.900573 6 7 8 9 10 6 C 0.000000 7 H 1.094012 0.000000 8 H 1.091192 1.758578 0.000000 9 C 2.628693 2.803745 2.810578 0.000000 10 H 3.575151 3.829923 3.780349 1.091911 0.000000 11 H 2.920216 2.664692 3.231027 1.092767 1.777978 12 H 2.826645 3.073000 2.571121 1.091396 1.766352 13 H 2.129359 3.025412 2.385327 2.178024 2.525795 14 H 3.337778 3.432192 4.202668 2.643811 2.656839 15 H 3.955106 4.185414 4.980733 4.629513 4.822958 16 H 3.406295 4.077348 4.212232 4.294204 4.489631 17 H 3.494160 3.851701 4.354050 5.469618 6.045524 18 H 2.831711 2.694774 3.848958 4.644732 5.345006 19 H 2.141346 2.472033 2.540082 4.760501 5.659780 20 H 2.167575 3.081908 2.495068 4.319702 4.991672 11 12 13 14 15 11 H 0.000000 12 H 1.765353 0.000000 13 H 3.090898 2.505220 0.000000 14 H 2.711065 3.708391 2.843118 0.000000 15 H 4.780674 5.547497 3.793723 2.373492 0.000000 16 H 4.818546 4.995447 2.703262 2.854897 1.765394 17 H 5.700229 6.046511 4.145388 4.225487 2.561509 18 H 4.563975 5.296083 4.041482 3.465621 2.510706 19 H 4.969283 4.918389 3.749365 4.828353 4.359993 20 H 4.879746 4.500071 2.616898 4.343585 3.887847 16 17 18 19 20 16 H 0.000000 17 H 2.387640 0.000000 18 H 3.039726 1.758316 0.000000 19 H 3.806591 2.556310 2.470224 0.000000 20 H 2.686955 2.496569 3.080118 1.753533 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 1.216831 -1.222826 0.228238 2 6 0 1.910106 0.023084 -0.317266 3 6 0 1.140640 1.335468 0.129072 4 6 0 -0.289461 1.215019 -0.018198 5 6 0 -1.051051 0.034934 0.291925 6 6 0 -0.256643 -1.274142 -0.165525 7 1 0 -0.379324 -1.354381 -1.249671 8 1 0 -0.783733 -2.118422 0.281764 9 6 0 -2.527779 0.048689 -0.119837 10 1 0 -3.048823 0.908089 0.307030 11 1 0 -2.625039 0.079356 -1.207835 12 1 0 -3.023444 -0.856611 0.234979 13 1 0 -0.969779 -0.019995 1.400593 14 1 0 -0.799339 1.990050 -0.602902 15 1 0 1.543080 2.244513 -0.316927 16 1 0 1.318004 1.408889 1.221802 17 1 0 2.939293 0.124953 0.028590 18 1 0 1.934045 0.018351 -1.410086 19 1 0 1.714897 -2.109786 -0.175171 20 1 0 1.324297 -1.276358 1.317379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3452523 2.1718627 1.5799340 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9952889362 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.37D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000391 -0.000034 0.000294 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.273080609 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0100 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 0.000755864 -0.001058099 0.000988508 2 6 0.002400344 -0.003489239 -0.001018769 3 6 0.005336049 0.016305249 -0.001681657 4 6 -0.016704665 -0.025313027 0.009600955 5 6 0.009733173 0.009595046 -0.010378737 6 6 -0.000362776 -0.000110152 0.003267334 7 1 -0.001032670 -0.000880249 0.000700406 8 1 0.000244371 0.001070775 -0.001091167 9 6 -0.002462878 0.001898646 0.001840886 10 1 0.001437903 -0.000714961 0.000266021 11 1 0.000033126 -0.001590774 0.000488469 12 1 0.000110336 0.000093392 -0.000941668 13 1 -0.000731415 -0.000358719 -0.002847382 14 1 0.006189619 0.004147489 0.000057713 15 1 -0.000125707 -0.001933973 0.001115503 16 1 -0.001645691 0.001122308 0.000907786 17 1 -0.000236084 0.001678836 -0.000424710 18 1 -0.001134734 -0.001235225 -0.000010791 19 1 -0.002251551 -0.000062542 -0.000534602 20 1 0.000447385 0.000835219 -0.000304098 ------------------------------------------------------------------- Cartesian Forces: Max 0.025313027 RMS 0.005395258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007808971 RMS 0.001616734 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.23D-03 DEPred=-2.15D-03 R=-5.74D-01 Trust test=-5.74D-01 RLast= 6.40D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00342 0.00421 0.00523 0.01574 Eigenvalues --- 0.01984 0.03099 0.03230 0.03662 0.04115 Eigenvalues --- 0.04559 0.04731 0.04935 0.05463 0.05472 Eigenvalues --- 0.05630 0.06053 0.06210 0.07065 0.07965 Eigenvalues --- 0.08152 0.08202 0.08554 0.09313 0.11025 Eigenvalues --- 0.12171 0.14559 0.15699 0.15949 0.15999 Eigenvalues --- 0.16006 0.16977 0.18570 0.21532 0.23804 Eigenvalues --- 0.27146 0.27758 0.27922 0.28346 0.28934 Eigenvalues --- 0.29420 0.31854 0.31894 0.31917 0.31938 Eigenvalues --- 0.31961 0.31985 0.32016 0.32059 0.32099 Eigenvalues --- 0.32131 0.32155 0.34319 0.34662 RFO step: Lambda=-5.59987982D-04 EMin= 3.03344499D-03 Quartic linear search produced a step of -0.64234. Iteration 1 RMS(Cart)= 0.02042392 RMS(Int)= 0.00130199 Iteration 2 RMS(Cart)= 0.00134964 RMS(Int)= 0.00072550 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00072550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88485 -0.00110 0.00345 -0.00124 0.00285 2.88770 R2 2.88380 -0.00109 0.00498 -0.00122 0.00434 2.88815 R3 2.06794 0.00231 -0.00038 0.00552 0.00513 2.07307 R4 2.07065 0.00099 0.00088 0.00253 0.00341 2.07406 R5 2.99606 0.00002 -0.01646 0.00679 -0.00956 2.98650 R6 2.06077 0.00134 0.00151 0.00276 0.00428 2.06505 R7 2.06565 0.00153 0.00086 0.00362 0.00449 2.07013 R8 2.72631 0.00728 0.00774 0.01489 0.02201 2.74832 R9 2.05905 0.00125 0.00184 0.00276 0.00460 2.06365 R10 2.09658 0.00005 -0.00257 0.00095 -0.00162 2.09496 R11 2.71805 0.00781 0.01228 0.01458 0.02618 2.74423 R12 2.07227 -0.00009 -0.00201 0.00062 -0.00139 2.07088 R13 3.02003 0.00033 -0.02084 0.01022 -0.01071 3.00932 R14 2.89718 -0.00071 0.00425 -0.00350 0.00075 2.89793 R15 2.10326 0.00049 -0.00343 0.00198 -0.00145 2.10181 R16 2.06738 0.00141 0.00077 0.00336 0.00413 2.07151 R17 2.06205 0.00111 0.00132 0.00237 0.00370 2.06575 R18 2.06341 0.00144 0.00095 0.00355 0.00450 2.06792 R19 2.06503 0.00148 0.00033 0.00343 0.00376 2.06879 R20 2.06244 0.00093 0.00031 0.00238 0.00270 2.06514 A1 1.95382 0.00074 -0.00631 0.01013 0.00376 1.95758 A2 1.89977 -0.00019 0.00744 -0.00659 0.00083 1.90060 A3 1.92892 -0.00039 -0.00506 0.00043 -0.00450 1.92442 A4 1.89345 -0.00020 0.00940 -0.00570 0.00362 1.89708 A5 1.92787 -0.00015 -0.00503 0.00114 -0.00367 1.92420 A6 1.85687 0.00017 0.00026 -0.00024 -0.00003 1.85684 A7 1.93325 0.00194 -0.00037 0.00625 0.00571 1.93896 A8 1.97306 -0.00128 -0.00480 -0.00914 -0.01370 1.95936 A9 1.94299 -0.00063 -0.00467 0.00038 -0.00453 1.93846 A10 1.86651 -0.00061 0.00668 -0.00321 0.00345 1.86997 A11 1.87095 -0.00003 0.00659 0.00389 0.01062 1.88157 A12 1.87214 0.00063 -0.00258 0.00222 -0.00040 1.87174 A13 1.96410 -0.00222 -0.01677 -0.00475 -0.02307 1.94103 A14 1.97807 0.00066 0.00182 -0.00244 -0.00002 1.97806 A15 1.82809 -0.00029 0.02289 -0.00395 0.01929 1.84738 A16 1.97576 -0.00062 -0.01359 -0.00060 -0.01352 1.96225 A17 1.83852 0.00286 0.00454 0.00958 0.01424 1.85276 A18 1.86387 -0.00001 0.00529 0.00350 0.00874 1.87260 A19 2.17896 -0.00231 -0.01380 -0.01411 -0.02685 2.15210 A20 2.04466 0.00131 0.01397 0.00411 0.02300 2.06765 A21 2.03603 0.00198 0.01382 0.00730 0.02606 2.06209 A22 1.92531 -0.00170 -0.01426 -0.00477 -0.02030 1.90502 A23 2.03169 -0.00086 -0.01795 0.00372 -0.01340 2.01829 A24 1.78913 0.00230 0.01193 0.00600 0.01791 1.80703 A25 1.99245 0.00113 0.00075 -0.00015 0.00149 1.99394 A26 1.78074 -0.00017 0.02685 -0.00989 0.01705 1.79779 A27 1.91592 -0.00045 -0.00046 0.00429 0.00365 1.91957 A28 1.95904 0.00150 -0.00118 0.00481 0.00327 1.96231 A29 1.94598 -0.00052 -0.00603 0.00129 -0.00488 1.94110 A30 1.96779 -0.00097 -0.00564 -0.00697 -0.01233 1.95546 A31 1.86293 -0.00028 0.00784 0.00203 0.01000 1.87293 A32 1.85077 -0.00034 0.00819 -0.00363 0.00467 1.85544 A33 1.87056 0.00062 -0.00206 0.00264 0.00055 1.87112 A34 1.94088 0.00084 0.00400 0.00160 0.00560 1.94648 A35 1.93198 0.00081 0.00207 0.00289 0.00496 1.93694 A36 1.92058 -0.00033 0.00091 -0.00248 -0.00157 1.91901 A37 1.90146 -0.00090 -0.00342 -0.00171 -0.00514 1.89632 A38 1.88499 -0.00032 -0.00293 -0.00018 -0.00311 1.88188 A39 1.88235 -0.00016 -0.00097 -0.00023 -0.00119 1.88116 D1 0.95542 0.00042 0.00833 -0.02132 -0.01288 0.94254 D2 3.04988 0.00013 0.01335 -0.02725 -0.01379 3.03609 D3 -1.12459 -0.00041 0.00335 -0.03057 -0.02706 -1.15164 D4 3.04841 0.00050 0.02102 -0.02645 -0.00543 3.04298 D5 -1.14032 0.00022 0.02604 -0.03238 -0.00634 -1.14666 D6 0.96840 -0.00033 0.01604 -0.03570 -0.01960 0.94880 D7 -1.20153 0.00036 0.02280 -0.03037 -0.00753 -1.20906 D8 0.89293 0.00008 0.02782 -0.03630 -0.00844 0.88449 D9 3.00165 -0.00047 0.01782 -0.03962 -0.02170 2.97994 D10 -0.97471 0.00005 -0.00710 0.02163 0.01458 -0.96013 D11 1.11449 0.00036 -0.00207 0.02842 0.02624 1.14073 D12 -3.06358 0.00011 -0.01286 0.02785 0.01495 -3.04862 D13 -3.07139 -0.00003 -0.01864 0.02731 0.00877 -3.06262 D14 -0.98219 0.00028 -0.01361 0.03410 0.02043 -0.96176 D15 1.12292 0.00002 -0.02439 0.03352 0.00915 1.13207 D16 1.18283 -0.00003 -0.02157 0.03027 0.00876 1.19159 D17 -3.01115 0.00028 -0.01655 0.03706 0.02042 -2.99073 D18 -0.90604 0.00003 -0.02733 0.03648 0.00914 -0.89690 D19 -0.77382 -0.00200 -0.03452 -0.00724 -0.04128 -0.81510 D20 -3.04375 0.00031 -0.00258 0.00015 -0.00218 -3.04594 D21 1.21432 0.00017 -0.02441 -0.00041 -0.02469 1.18963 D22 -2.93085 -0.00121 -0.03276 0.00230 -0.03015 -2.96100 D23 1.08240 0.00110 -0.00082 0.00969 0.00894 1.09134 D24 -0.94272 0.00096 -0.02264 0.00913 -0.01356 -0.95628 D25 1.34910 -0.00163 -0.03628 -0.00057 -0.03653 1.31257 D26 -0.92084 0.00068 -0.00433 0.00683 0.00256 -0.91827 D27 -2.94595 0.00054 -0.02616 0.00626 -0.01994 -2.96590 D28 0.69865 0.00352 0.06603 0.04072 0.10639 0.80504 D29 -2.20306 -0.00174 -0.12998 0.05306 -0.07695 -2.28001 D30 2.96976 0.00187 0.04252 0.03241 0.07463 3.04440 D31 0.06805 -0.00339 -0.15349 0.04475 -0.10870 -0.04065 D32 -1.28311 0.00329 0.04457 0.04220 0.08677 -1.19634 D33 2.09836 -0.00197 -0.15144 0.05453 -0.09656 2.00180 D34 -0.69025 -0.00339 -0.06491 -0.04070 -0.10531 -0.79556 D35 -2.99668 -0.00253 -0.03659 -0.03921 -0.07572 -3.07240 D36 1.19548 -0.00312 -0.03449 -0.05073 -0.08538 1.11009 D37 2.21252 0.00176 0.13022 -0.05336 0.07713 2.28965 D38 -0.09391 0.00262 0.15853 -0.05187 0.10672 0.01281 D39 -2.18493 0.00204 0.16064 -0.06339 0.09705 -2.08788 D40 0.78403 0.00153 0.03201 0.00826 0.03967 0.82370 D41 -1.35296 0.00144 0.03495 0.00233 0.03689 -1.31607 D42 2.93990 0.00101 0.02984 0.00007 0.02952 2.96943 D43 3.11053 -0.00029 -0.00564 0.00886 0.00312 3.11365 D44 0.97354 -0.00038 -0.00270 0.00293 0.00034 0.97388 D45 -1.01678 -0.00081 -0.00780 0.00068 -0.00703 -1.02381 D46 -1.10725 -0.00039 0.01152 0.00775 0.01909 -1.08815 D47 3.03895 -0.00048 0.01446 0.00181 0.01631 3.05526 D48 1.04863 -0.00091 0.00935 -0.00044 0.00894 1.05757 D49 -0.97345 -0.00145 -0.01985 0.00552 -0.01465 -0.98810 D50 1.14282 -0.00148 -0.02004 0.00640 -0.01395 1.12887 D51 -3.06137 -0.00137 -0.01935 0.00635 -0.01332 -3.07469 D52 3.03461 0.00081 0.01755 0.00910 0.02702 3.06163 D53 -1.13230 0.00078 0.01736 0.00999 0.02772 -1.10458 D54 0.94669 0.00089 0.01804 0.00993 0.02835 0.97504 D55 1.04795 0.00064 -0.01629 0.01873 0.00238 1.05033 D56 -3.11897 0.00061 -0.01649 0.01961 0.00308 -3.11589 D57 -1.03997 0.00072 -0.01580 0.01956 0.00371 -1.03626 Item Value Threshold Converged? Maximum Force 0.007809 0.000450 NO RMS Force 0.001617 0.000300 NO Maximum Displacement 0.093041 0.001800 NO RMS Displacement 0.020637 0.001200 NO Predicted change in Energy=-8.396195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044799 -0.003173 -0.003093 2 6 0 -0.014270 0.038504 1.524136 3 6 0 1.466198 -0.069084 2.066596 4 6 0 2.193399 -1.139437 1.402777 5 6 0 2.176346 -1.342837 -0.034992 6 6 0 0.677549 -1.229090 -0.560922 7 1 0 0.162233 -2.155013 -0.280275 8 1 0 0.735856 -1.209499 -1.652339 9 6 0 2.928337 -2.580633 -0.539022 10 1 0 3.974420 -2.573319 -0.217872 11 1 0 2.457252 -3.499990 -0.176593 12 1 0 2.913976 -2.606502 -1.631446 13 1 0 2.652358 -0.420233 -0.434082 14 1 0 2.740784 -1.860381 2.020457 15 1 0 1.524136 -0.138540 3.154883 16 1 0 1.966785 0.874396 1.769498 17 1 0 -0.436377 0.964815 1.921544 18 1 0 -0.588934 -0.790088 1.952206 19 1 0 -1.089463 -0.028419 -0.337009 20 1 0 0.390555 0.915315 -0.417155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528102 0.000000 3 C 2.563409 1.580387 0.000000 4 C 2.876994 2.505210 1.454350 0.000000 5 C 2.594070 3.022877 2.558013 1.452186 0.000000 6 C 1.528342 2.536311 2.978495 2.482329 1.592462 7 H 2.179474 2.845799 3.399887 2.826605 2.185508 8 H 2.187386 3.494309 3.957830 3.385716 2.169931 9 C 3.971152 4.446958 3.903200 2.527402 1.533517 10 H 4.775552 5.076009 4.216772 2.802598 2.186458 11 H 4.303265 4.639165 4.217251 2.852410 2.179970 12 H 4.264177 5.052562 4.712756 3.446451 2.165551 13 H 2.763032 3.340055 2.789924 2.025328 1.112231 14 H 3.911962 3.382665 2.198964 1.095864 2.193470 15 H 3.528837 2.248860 1.092039 2.125931 3.471456 16 H 2.821113 2.164139 1.108607 2.059456 2.866395 17 H 2.189650 1.092776 2.170203 3.407744 3.997451 18 H 2.176812 1.095467 2.180939 2.857497 3.449820 19 H 1.097023 2.150437 3.508614 3.877938 3.533330 20 H 1.097543 2.168245 2.880116 3.283962 2.904195 6 7 8 9 10 6 C 0.000000 7 H 1.096197 0.000000 8 H 1.093149 1.762271 0.000000 9 C 2.625490 2.810593 2.815396 0.000000 10 H 3.576869 3.835576 3.795523 1.094294 0.000000 11 H 2.910678 2.662110 3.222946 1.094757 1.778263 12 H 2.836352 3.098645 2.587713 1.092825 1.767436 13 H 2.137805 3.038724 2.404177 2.180482 2.535818 14 H 3.364370 3.468300 4.234715 2.665497 2.653348 15 H 3.963990 4.209662 4.987757 4.645485 4.827786 16 H 3.393765 4.078639 4.191273 4.265099 4.457238 17 H 3.495238 3.865187 4.344470 5.472284 6.045712 18 H 2.848247 2.722360 3.863123 4.667275 5.358484 19 H 2.148041 2.468272 2.541030 4.764171 5.668653 20 H 2.168295 3.081847 2.481883 4.321671 5.005434 11 12 13 14 15 11 H 0.000000 12 H 1.767347 0.000000 13 H 3.096655 2.506371 0.000000 14 H 2.756037 3.731365 2.847211 0.000000 15 H 4.823773 5.561603 3.772652 2.394136 0.000000 16 H 4.812804 4.957846 2.646099 2.853254 1.772363 17 H 5.719245 6.050034 4.124030 4.252749 2.565566 18 H 4.599414 5.330319 4.041922 3.498171 2.517143 19 H 4.965555 4.934532 3.763531 4.856390 4.363064 20 H 4.880986 4.499484 2.626733 4.378358 3.892951 16 17 18 19 20 16 H 0.000000 17 H 2.409665 0.000000 18 H 3.055420 1.761789 0.000000 19 H 3.820091 2.552273 2.463975 0.000000 20 H 2.695854 2.481084 3.079231 1.757131 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 1.215517 -1.227636 0.217434 2 6 0 1.911876 0.027955 -0.305702 3 6 0 1.146826 1.333938 0.148976 4 6 0 -0.284918 1.209727 -0.074207 5 6 0 -1.050511 0.032583 0.295987 6 6 0 -0.262475 -1.270681 -0.169243 7 1 0 -0.386130 -1.356404 -1.255064 8 1 0 -0.780293 -2.120420 0.283284 9 6 0 -2.530505 0.050355 -0.105230 10 1 0 -3.047076 0.923795 0.304328 11 1 0 -2.641290 0.056888 -1.194348 12 1 0 -3.030907 -0.843337 0.275790 13 1 0 -0.957393 -0.000723 1.403813 14 1 0 -0.805039 2.022400 -0.593779 15 1 0 1.558042 2.248690 -0.283088 16 1 0 1.283402 1.397910 1.247277 17 1 0 2.938996 0.113477 0.057436 18 1 0 1.953416 0.028027 -1.400381 19 1 0 1.714213 -2.110799 -0.200640 20 1 0 1.325194 -1.296952 1.307281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3445856 2.1672593 1.5773167 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6051336775 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.55D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000080 0.000903 Ang= -0.10 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000461 0.000118 0.000606 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.275283462 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0103 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 0.001491096 0.000016031 0.000358675 2 6 -0.001837826 -0.001397508 -0.000850702 3 6 0.004618335 0.002691275 -0.000271922 4 6 -0.002187226 -0.002339264 0.000045920 5 6 0.006074790 0.002241089 0.000689464 6 6 -0.003410892 -0.000201089 0.000601185 7 1 0.000064394 0.000053192 0.000058539 8 1 0.000490544 0.000165703 -0.000065686 9 6 -0.001502989 0.000526189 0.000313225 10 1 -0.000041590 -0.000025716 0.000056080 11 1 0.000127382 -0.000207421 -0.000017025 12 1 0.000098021 -0.000047375 -0.000127952 13 1 -0.001264743 -0.000446079 -0.000467817 14 1 -0.000724306 -0.000017298 -0.000138419 15 1 -0.000830219 -0.000582105 -0.000171240 16 1 -0.001255814 -0.000359607 -0.000075261 17 1 0.000259403 0.000250570 -0.000023703 18 1 0.000084421 0.000028148 -0.000024917 19 1 -0.000290103 -0.000270789 0.000089712 20 1 0.000037321 -0.000077946 0.000021844 ------------------------------------------------------------------- Cartesian Forces: Max 0.006074790 RMS 0.001356475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691607 RMS 0.000399804 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 Update second derivatives using D2CorX and points 2 4 3 5 DE= -9.68D-04 DEPred=-8.40D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 7.1352D-01 1.1713D+00 Trust test= 1.15D+00 RLast= 3.90D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00305 0.00435 0.00577 0.01540 Eigenvalues --- 0.02039 0.03129 0.03436 0.03689 0.04209 Eigenvalues --- 0.04662 0.04861 0.05043 0.05422 0.05453 Eigenvalues --- 0.05619 0.06042 0.06227 0.07102 0.08031 Eigenvalues --- 0.08146 0.08229 0.08474 0.09103 0.10766 Eigenvalues --- 0.12158 0.14362 0.15947 0.15971 0.15996 Eigenvalues --- 0.16030 0.16679 0.18352 0.21542 0.22656 Eigenvalues --- 0.27133 0.27485 0.27720 0.28392 0.28977 Eigenvalues --- 0.29819 0.31827 0.31894 0.31917 0.31943 Eigenvalues --- 0.31960 0.31985 0.32012 0.32033 0.32102 Eigenvalues --- 0.32152 0.32155 0.34433 0.36309 RFO step: Lambda=-6.34748283D-04 EMin= 2.07198378D-03 Quartic linear search produced a step of 0.18182. Iteration 1 RMS(Cart)= 0.03997696 RMS(Int)= 0.00154037 Iteration 2 RMS(Cart)= 0.00176839 RMS(Int)= 0.00023133 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00023132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88770 -0.00106 -0.00046 -0.00313 -0.00342 2.88427 R2 2.88815 -0.00121 -0.00062 -0.00452 -0.00501 2.88314 R3 2.07307 0.00026 0.00104 0.00315 0.00419 2.07726 R4 2.07406 -0.00006 0.00037 0.00033 0.00069 2.07475 R5 2.98650 0.00107 0.00292 0.01251 0.01549 3.00199 R6 2.06505 0.00010 0.00035 0.00093 0.00128 2.06633 R7 2.07013 -0.00008 0.00057 0.00066 0.00123 2.07136 R8 2.74832 -0.00011 0.00181 -0.00183 -0.00016 2.74816 R9 2.06365 -0.00018 0.00032 -0.00041 -0.00010 2.06356 R10 2.09496 -0.00085 0.00043 -0.00207 -0.00164 2.09333 R11 2.74423 -0.00067 0.00128 -0.00633 -0.00521 2.73902 R12 2.07088 -0.00043 0.00032 -0.00069 -0.00037 2.07051 R13 3.00932 0.00169 0.00395 0.01884 0.02273 3.03205 R14 2.89793 -0.00092 -0.00107 -0.00691 -0.00798 2.88995 R15 2.10181 -0.00074 0.00071 -0.00096 -0.00025 2.10156 R16 2.07151 -0.00006 0.00053 0.00067 0.00120 2.07271 R17 2.06575 0.00009 0.00030 0.00082 0.00112 2.06687 R18 2.06792 -0.00002 0.00055 0.00078 0.00133 2.06925 R19 2.06879 0.00011 0.00059 0.00161 0.00220 2.07099 R20 2.06514 0.00013 0.00040 0.00134 0.00174 2.06688 A1 1.95758 0.00000 0.00247 0.00887 0.01106 1.96864 A2 1.90060 -0.00008 -0.00195 -0.00705 -0.00883 1.89177 A3 1.92442 0.00004 0.00061 0.00177 0.00232 1.92674 A4 1.89708 -0.00015 -0.00200 -0.00719 -0.00908 1.88799 A5 1.92420 0.00009 0.00076 0.00136 0.00212 1.92631 A6 1.85684 0.00010 -0.00008 0.00156 0.00145 1.85828 A7 1.93896 0.00008 0.00114 -0.00182 -0.00106 1.93790 A8 1.95936 0.00000 -0.00113 -0.00236 -0.00337 1.95599 A9 1.93846 -0.00001 0.00050 0.00542 0.00597 1.94442 A10 1.86997 -0.00028 -0.00126 -0.00692 -0.00810 1.86187 A11 1.88157 0.00010 0.00007 0.00050 0.00068 1.88225 A12 1.87174 0.00011 0.00066 0.00510 0.00570 1.87744 A13 1.94103 -0.00039 0.00055 -0.01643 -0.01656 1.92447 A14 1.97806 -0.00066 -0.00052 -0.01020 -0.01050 1.96756 A15 1.84738 -0.00023 -0.00297 -0.00910 -0.01186 1.83552 A16 1.96225 0.00025 0.00139 0.00485 0.00624 1.96848 A17 1.85276 0.00074 0.00130 0.02149 0.02277 1.87553 A18 1.87260 0.00040 0.00009 0.01218 0.01194 1.88454 A19 2.15210 -0.00005 -0.00098 -0.01118 -0.01379 2.13831 A20 2.06765 -0.00005 0.00023 0.00367 0.00354 2.07120 A21 2.06209 0.00011 0.00083 0.00603 0.00649 2.06858 A22 1.90502 -0.00044 0.00034 -0.02020 -0.02045 1.88456 A23 2.01829 0.00031 0.00264 0.00960 0.01223 2.03052 A24 1.80703 0.00044 -0.00012 0.01918 0.01865 1.82568 A25 1.99394 -0.00044 0.00006 -0.00717 -0.00671 1.98724 A26 1.79779 -0.00006 -0.00450 -0.01538 -0.01969 1.77810 A27 1.91957 0.00024 0.00079 0.01446 0.01477 1.93434 A28 1.96231 0.00006 0.00093 -0.00194 -0.00147 1.96084 A29 1.94110 0.00004 0.00082 0.00661 0.00751 1.94861 A30 1.95546 0.00007 -0.00065 -0.00017 -0.00072 1.95474 A31 1.87293 0.00002 -0.00040 -0.00024 -0.00055 1.87238 A32 1.85544 -0.00033 -0.00147 -0.01032 -0.01161 1.84383 A33 1.87112 0.00012 0.00068 0.00573 0.00633 1.87745 A34 1.94648 -0.00011 -0.00011 -0.00244 -0.00255 1.94393 A35 1.93694 0.00029 0.00031 0.00275 0.00306 1.94000 A36 1.91901 0.00010 -0.00054 0.00015 -0.00039 1.91862 A37 1.89632 -0.00014 0.00003 -0.00100 -0.00097 1.89535 A38 1.88188 -0.00003 0.00026 0.00028 0.00054 1.88242 A39 1.88116 -0.00012 0.00006 0.00026 0.00032 1.88147 D1 0.94254 0.00036 -0.00470 -0.01643 -0.02113 0.92141 D2 3.03609 0.00005 -0.00629 -0.02814 -0.03444 3.00165 D3 -1.15164 0.00019 -0.00587 -0.01946 -0.02528 -1.17692 D4 3.04298 0.00011 -0.00694 -0.02453 -0.03149 3.01149 D5 -1.14666 -0.00019 -0.00852 -0.03624 -0.04480 -1.19146 D6 0.94880 -0.00006 -0.00810 -0.02756 -0.03564 0.91316 D7 -1.20906 0.00021 -0.00782 -0.02576 -0.03357 -1.24263 D8 0.88449 -0.00009 -0.00941 -0.03747 -0.04688 0.83761 D9 2.97994 0.00004 -0.00899 -0.02879 -0.03772 2.94222 D10 -0.96013 -0.00024 0.00466 0.01318 0.01795 -0.94218 D11 1.14073 -0.00014 0.00536 0.01619 0.02154 1.16227 D12 -3.04862 0.00010 0.00636 0.02796 0.03439 -3.01423 D13 -3.06262 -0.00003 0.00687 0.02121 0.02818 -3.03444 D14 -0.96176 0.00007 0.00757 0.02423 0.03177 -0.92999 D15 1.13207 0.00030 0.00857 0.03599 0.04463 1.17670 D16 1.19159 -0.00012 0.00770 0.02273 0.03051 1.22210 D17 -2.99073 -0.00002 0.00840 0.02575 0.03409 -2.95664 D18 -0.89690 0.00021 0.00940 0.03752 0.04695 -0.84995 D19 -0.81510 -0.00042 0.00227 -0.02087 -0.01844 -0.83353 D20 -3.04594 0.00012 0.00033 -0.00516 -0.00477 -3.05071 D21 1.18963 0.00013 0.00242 -0.00869 -0.00625 1.18337 D22 -2.96100 -0.00029 0.00379 -0.01227 -0.00836 -2.96936 D23 1.09134 0.00025 0.00186 0.00345 0.00531 1.09665 D24 -0.95628 0.00027 0.00394 -0.00009 0.00383 -0.95245 D25 1.31257 -0.00032 0.00363 -0.01496 -0.01126 1.30131 D26 -0.91827 0.00022 0.00169 0.00075 0.00241 -0.91586 D27 -2.96590 0.00024 0.00378 -0.00278 0.00093 -2.96497 D28 0.80504 0.00076 0.00065 0.08212 0.08258 0.88762 D29 -2.28001 0.00053 0.02280 0.11338 0.13603 -2.14398 D30 3.04440 -0.00026 0.00153 0.05857 0.05988 3.10428 D31 -0.04065 -0.00049 0.02368 0.08983 0.11333 0.07268 D32 -1.19634 0.00081 0.00316 0.08901 0.09236 -1.10399 D33 2.00180 0.00058 0.02531 0.12027 0.14580 2.14760 D34 -0.79556 -0.00063 -0.00077 -0.08275 -0.08323 -0.87879 D35 -3.07240 0.00013 -0.00341 -0.06225 -0.06545 -3.13785 D36 1.11009 -0.00066 -0.00576 -0.09896 -0.10483 1.00526 D37 2.28965 -0.00040 -0.02284 -0.11399 -0.13669 2.15297 D38 0.01281 0.00036 -0.02547 -0.09348 -0.11890 -0.10609 D39 -2.08788 -0.00043 -0.02782 -0.13020 -0.15829 -2.24617 D40 0.82370 0.00032 -0.00185 0.02709 0.02504 0.84875 D41 -1.31607 0.00021 -0.00318 0.02020 0.01694 -1.29913 D42 2.96943 0.00022 -0.00308 0.01865 0.01545 2.98487 D43 3.11365 -0.00002 0.00216 0.01607 0.01821 3.13186 D44 0.97388 -0.00012 0.00083 0.00918 0.01011 0.98399 D45 -1.02381 -0.00012 0.00093 0.00763 0.00861 -1.01520 D46 -1.08815 0.00001 0.00021 0.01997 0.02012 -1.06804 D47 3.05526 -0.00010 -0.00113 0.01307 0.01201 3.06727 D48 1.05757 -0.00009 -0.00102 0.01153 0.01052 1.06809 D49 -0.98810 -0.00055 0.00295 -0.01234 -0.00964 -0.99774 D50 1.12887 -0.00060 0.00313 -0.01339 -0.01051 1.11836 D51 -3.07469 -0.00051 0.00306 -0.01124 -0.00844 -3.08313 D52 3.06163 0.00021 -0.00005 0.01491 0.01503 3.07666 D53 -1.10458 0.00016 0.00013 0.01387 0.01416 -1.09042 D54 0.97504 0.00025 0.00005 0.01602 0.01624 0.99128 D55 1.05033 0.00040 0.00505 0.02897 0.03410 1.08443 D56 -3.11589 0.00035 0.00523 0.02793 0.03324 -3.08265 D57 -1.03626 0.00044 0.00515 0.03008 0.03531 -1.00095 Item Value Threshold Converged? Maximum Force 0.001692 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.259774 0.001800 NO RMS Displacement 0.039984 0.001200 NO Predicted change in Energy=-3.843671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048647 -0.018051 0.003079 2 6 0 -0.003883 0.053262 1.527047 3 6 0 1.488677 -0.058123 2.059458 4 6 0 2.171752 -1.168556 1.415077 5 6 0 2.188757 -1.343575 -0.023643 6 6 0 0.677762 -1.238994 -0.553128 7 1 0 0.170715 -2.171760 -0.277648 8 1 0 0.748819 -1.211621 -1.644216 9 6 0 2.945584 -2.563847 -0.549848 10 1 0 3.988831 -2.560508 -0.217213 11 1 0 2.475135 -3.495462 -0.215466 12 1 0 2.942325 -2.561442 -1.643586 13 1 0 2.634169 -0.402844 -0.415303 14 1 0 2.603317 -1.955916 2.043013 15 1 0 1.545897 -0.101371 3.149087 16 1 0 1.985092 0.874974 1.727807 17 1 0 -0.402526 0.998304 1.906015 18 1 0 -0.584414 -0.757187 1.982711 19 1 0 -1.100711 -0.072563 -0.310797 20 1 0 0.359687 0.902072 -0.435151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526291 0.000000 3 C 2.567813 1.588586 0.000000 4 C 2.871859 2.497752 1.454263 0.000000 5 C 2.600712 3.027121 2.545940 1.449426 0.000000 6 C 1.525693 2.541986 2.979537 2.472002 1.604492 7 H 2.182977 2.870214 3.415633 2.806400 2.196110 8 H 2.184981 3.496197 3.949069 3.374295 2.171886 9 C 3.968907 4.456692 3.899962 2.531122 1.529295 10 H 4.776384 5.080944 4.206653 2.811347 2.181436 11 H 4.302282 4.666403 4.238357 2.857481 2.179318 12 H 4.257494 5.056652 4.700237 3.448091 2.162239 13 H 2.742374 3.307578 2.748714 2.037262 1.112099 14 H 3.866467 3.331743 2.200980 1.095668 2.194969 15 H 3.528013 2.248720 1.091987 2.130110 3.467356 16 H 2.812166 2.161374 1.107741 2.075731 2.833905 17 H 2.186177 1.093452 2.171689 3.400472 3.990329 18 H 2.179979 1.096117 2.189129 2.843921 3.472720 19 H 1.099239 2.143952 3.510448 3.858608 3.538153 20 H 1.097910 2.168613 2.901666 3.315784 2.925366 6 7 8 9 10 6 C 0.000000 7 H 1.096831 0.000000 8 H 1.093742 1.767365 0.000000 9 C 2.626454 2.815621 2.802130 0.000000 10 H 3.580840 3.838331 3.788603 1.094999 0.000000 11 H 2.904516 2.658271 3.199598 1.095920 1.779162 12 H 2.840108 3.114395 2.575555 1.093745 1.769100 13 H 2.132058 3.035888 2.391421 2.187467 2.555359 14 H 3.310844 3.368918 4.193900 2.685080 2.719154 15 H 3.969161 4.233219 4.984350 4.658866 4.831899 16 H 3.373520 4.073868 4.153648 4.235061 4.427257 17 H 3.495698 3.891824 4.337454 5.470834 6.037984 18 H 2.873274 2.771364 3.890838 4.705184 5.385740 19 H 2.140619 2.454435 2.548768 4.757745 5.665868 20 H 2.167776 3.083659 2.465960 4.325807 5.020721 11 12 13 14 15 11 H 0.000000 12 H 1.769233 0.000000 13 H 3.103145 2.502635 0.000000 14 H 2.736304 3.751346 2.907972 0.000000 15 H 4.868629 5.565220 3.738997 2.404345 0.000000 16 H 4.808031 4.908313 2.578186 2.914703 1.779375 17 H 5.742434 6.038169 4.071026 4.216786 2.559466 18 H 4.657357 5.370591 4.029306 3.406203 2.515701 19 H 4.950959 4.931225 3.750911 4.775695 4.356163 20 H 4.884842 4.486230 2.622303 4.398099 3.906501 16 17 18 19 20 16 H 0.000000 17 H 2.397434 0.000000 18 H 3.054715 1.766554 0.000000 19 H 3.817841 2.558998 2.448561 0.000000 20 H 2.705747 2.463998 3.080668 1.760152 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 1.210052 -1.231615 0.203723 2 6 0 1.918114 0.027908 -0.288025 3 6 0 1.141233 1.335077 0.171726 4 6 0 -0.278695 1.203650 -0.113597 5 6 0 -1.052042 0.048268 0.296114 6 6 0 -0.266356 -1.267450 -0.179259 7 1 0 -0.400896 -1.353010 -1.264439 8 1 0 -0.789919 -2.107717 0.285612 9 6 0 -2.533750 0.054592 -0.082362 10 1 0 -3.044033 0.937195 0.317196 11 1 0 -2.664098 0.038203 -1.170379 12 1 0 -3.026839 -0.831796 0.326855 13 1 0 -0.926095 0.003712 1.400159 14 1 0 -0.759325 1.956724 -0.747918 15 1 0 1.572655 2.249435 -0.240901 16 1 0 1.257234 1.368963 1.272855 17 1 0 2.933437 0.110185 0.109452 18 1 0 1.988454 0.046171 -1.381730 19 1 0 1.702526 -2.104787 -0.247238 20 1 0 1.325570 -1.335862 1.290551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3547277 2.1638503 1.5783473 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.5859245967 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.60D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000172 0.000331 0.001122 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.276060940 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0103 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 -0.000265694 0.000361604 -0.000429364 2 6 -0.002363336 -0.002827666 -0.000377973 3 6 0.008559879 0.005717768 -0.000057277 4 6 -0.007371198 -0.003527239 -0.000296849 5 6 0.009128501 0.007710417 -0.000382613 6 6 -0.003891150 -0.001834764 0.002019512 7 1 0.000053630 0.000777245 -0.000177453 8 1 0.000718484 -0.000438109 0.000330551 9 6 -0.001037644 -0.001062950 -0.000113224 10 1 -0.000518328 -0.000075024 -0.000306316 11 1 0.000439304 0.000331612 -0.000136637 12 1 0.000215458 -0.000205202 0.000436126 13 1 -0.001355380 -0.002485440 -0.000465980 14 1 -0.000528705 0.000112084 -0.000312097 15 1 -0.001378407 -0.000837589 -0.000464813 16 1 -0.001810623 -0.001486286 0.000337978 17 1 0.000368592 -0.000442786 0.000459622 18 1 0.000252402 0.000529290 -0.000514859 19 1 0.000593269 0.000285878 0.000061647 20 1 0.000190948 -0.000602842 0.000390018 ------------------------------------------------------------------- Cartesian Forces: Max 0.009128501 RMS 0.002504261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002481158 RMS 0.000745391 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 4 5 6 DE= -7.77D-04 DEPred=-3.84D-04 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 1.2000D+00 1.2906D+00 Trust test= 2.02D+00 RLast= 4.30D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 0 Eigenvalues --- -0.05634 0.00047 0.00312 0.00444 0.00723 Eigenvalues --- 0.01416 0.02101 0.03121 0.03475 0.03733 Eigenvalues --- 0.04194 0.04649 0.04907 0.05362 0.05421 Eigenvalues --- 0.05609 0.05821 0.06123 0.07009 0.07651 Eigenvalues --- 0.08105 0.08157 0.08345 0.08499 0.10539 Eigenvalues --- 0.12164 0.12988 0.15186 0.15907 0.15949 Eigenvalues --- 0.15976 0.16028 0.17982 0.19209 0.21775 Eigenvalues --- 0.27036 0.27132 0.27667 0.28148 0.28485 Eigenvalues --- 0.29529 0.31526 0.31883 0.31911 0.31940 Eigenvalues --- 0.31959 0.31981 0.32000 0.32019 0.32093 Eigenvalues --- 0.32141 0.32154 0.34106 0.35309 Use linear search instead of GDIIS. RFO step: Lambda=-5.70489306D-02 EMin=-5.63425140D-02 I= 1 Eig= -5.63D-02 Dot1= -3.80D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.80D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.67D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05185709 RMS(Int)= 0.00341428 Iteration 2 RMS(Cart)= 0.00520163 RMS(Int)= 0.00213644 Iteration 3 RMS(Cart)= 0.00001810 RMS(Int)= 0.00213641 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00213641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88427 -0.00058 0.00000 0.02307 0.02306 2.90733 R2 2.88314 -0.00079 0.00000 0.02325 0.02247 2.90561 R3 2.07726 -0.00060 0.00000 -0.02537 -0.02537 2.05189 R4 2.07475 -0.00059 0.00000 -0.01548 -0.01548 2.05927 R5 3.00199 0.00148 0.00000 0.01663 0.01626 3.01825 R6 2.06633 -0.00036 0.00000 -0.01145 -0.01145 2.05488 R7 2.07136 -0.00074 0.00000 -0.01915 -0.01915 2.05221 R8 2.74816 -0.00086 0.00000 -0.00040 0.00040 2.74856 R9 2.06356 -0.00050 0.00000 -0.00529 -0.00529 2.05826 R10 2.09333 -0.00216 0.00000 -0.05199 -0.05199 2.04133 R11 2.73902 -0.00089 0.00000 0.02910 0.02913 2.76815 R12 2.07051 -0.00047 0.00000 -0.00096 -0.00096 2.06955 R13 3.03205 0.00174 0.00000 0.00429 0.00466 3.03671 R14 2.88995 0.00040 0.00000 0.05778 0.05778 2.94773 R15 2.10156 -0.00248 0.00000 -0.06945 -0.06945 2.03212 R16 2.07271 -0.00073 0.00000 -0.02003 -0.02003 2.05268 R17 2.06687 -0.00029 0.00000 -0.00898 -0.00898 2.05789 R18 2.06925 -0.00059 0.00000 -0.01503 -0.01503 2.05421 R19 2.07099 -0.00051 0.00000 -0.01820 -0.01820 2.05279 R20 2.06688 -0.00044 0.00000 -0.01671 -0.01671 2.05017 A1 1.96864 -0.00070 0.00000 -0.03430 -0.03944 1.92920 A2 1.89177 0.00014 0.00000 0.01691 0.01771 1.90948 A3 1.92674 0.00026 0.00000 0.00334 0.00560 1.93234 A4 1.88799 0.00009 0.00000 0.02169 0.02306 1.91105 A5 1.92631 0.00030 0.00000 0.00179 0.00346 1.92977 A6 1.85828 -0.00006 0.00000 -0.00713 -0.00802 1.85026 A7 1.93790 0.00048 0.00000 0.01836 0.01882 1.95673 A8 1.95599 0.00040 0.00000 0.03309 0.03425 1.99024 A9 1.94442 -0.00043 0.00000 -0.02946 -0.03096 1.91347 A10 1.86187 -0.00088 0.00000 -0.03872 -0.03937 1.82250 A11 1.88225 0.00038 0.00000 0.03479 0.03522 1.91748 A12 1.87744 0.00002 0.00000 -0.01904 -0.01844 1.85901 A13 1.92447 -0.00166 0.00000 -0.11492 -0.11514 1.80934 A14 1.96756 -0.00090 0.00000 -0.04811 -0.05242 1.91514 A15 1.83552 0.00048 0.00000 0.07434 0.07681 1.91233 A16 1.96848 0.00075 0.00000 0.01543 0.00700 1.97549 A17 1.87553 0.00112 0.00000 0.06165 0.06233 1.93785 A18 1.88454 0.00037 0.00000 0.02624 0.02641 1.91095 A19 2.13831 0.00145 0.00000 0.05911 0.05228 2.19059 A20 2.07120 -0.00063 0.00000 -0.01595 -0.01613 2.05507 A21 2.06858 -0.00074 0.00000 -0.03109 -0.03121 2.03737 A22 1.88456 -0.00161 0.00000 -0.11692 -0.11786 1.76670 A23 2.03052 0.00061 0.00000 -0.01105 -0.01632 2.01420 A24 1.82568 0.00109 0.00000 0.11027 0.11236 1.93804 A25 1.98724 -0.00032 0.00000 -0.01551 -0.02322 1.96402 A26 1.77810 0.00070 0.00000 0.09184 0.09639 1.87449 A27 1.93434 -0.00034 0.00000 -0.03493 -0.03477 1.89957 A28 1.96084 0.00043 0.00000 0.01298 0.01416 1.97500 A29 1.94861 -0.00049 0.00000 -0.03341 -0.03597 1.91264 A30 1.95474 0.00056 0.00000 0.03633 0.03806 1.99280 A31 1.87238 0.00041 0.00000 0.04660 0.04750 1.91988 A32 1.84383 -0.00100 0.00000 -0.04768 -0.04892 1.79491 A33 1.87745 0.00005 0.00000 -0.01580 -0.01478 1.86266 A34 1.94393 0.00004 0.00000 0.01229 0.01224 1.95618 A35 1.94000 0.00021 0.00000 -0.00272 -0.00272 1.93728 A36 1.91862 0.00036 0.00000 0.01758 0.01752 1.93614 A37 1.89535 -0.00019 0.00000 -0.00718 -0.00716 1.88819 A38 1.88242 -0.00026 0.00000 -0.01735 -0.01745 1.86497 A39 1.88147 -0.00019 0.00000 -0.00382 -0.00383 1.87764 D1 0.92141 0.00069 0.00000 0.03596 0.03655 0.95797 D2 3.00165 0.00017 0.00000 0.02138 0.02267 3.02432 D3 -1.17692 0.00017 0.00000 -0.00075 0.00036 -1.17656 D4 3.01149 0.00046 0.00000 0.05312 0.05221 3.06370 D5 -1.19146 -0.00006 0.00000 0.03855 0.03832 -1.15313 D6 0.91316 -0.00006 0.00000 0.01641 0.01602 0.92918 D7 -1.24263 0.00061 0.00000 0.05618 0.05610 -1.18653 D8 0.83761 0.00009 0.00000 0.04161 0.04222 0.87982 D9 2.94222 0.00009 0.00000 0.01947 0.01991 2.96214 D10 -0.94218 -0.00059 0.00000 -0.04719 -0.04868 -0.99086 D11 1.16227 -0.00011 0.00000 -0.00171 -0.00348 1.15879 D12 -3.01423 0.00001 0.00000 -0.02012 -0.02207 -3.03630 D13 -3.03444 -0.00040 0.00000 -0.06166 -0.06122 -3.09565 D14 -0.92999 0.00009 0.00000 -0.01618 -0.01602 -0.94601 D15 1.17670 0.00021 0.00000 -0.03459 -0.03461 1.14209 D16 1.22210 -0.00054 0.00000 -0.06655 -0.06697 1.15513 D17 -2.95664 -0.00005 0.00000 -0.02107 -0.02177 -2.97841 D18 -0.84995 0.00006 0.00000 -0.03948 -0.04036 -0.89031 D19 -0.83353 -0.00055 0.00000 -0.06090 -0.05584 -0.88937 D20 -3.05071 0.00048 0.00000 0.04830 0.04639 -3.00432 D21 1.18337 0.00022 0.00000 -0.00367 -0.00311 1.18026 D22 -2.96936 -0.00077 0.00000 -0.08751 -0.08323 -3.05259 D23 1.09665 0.00027 0.00000 0.02168 0.01900 1.11565 D24 -0.95245 0.00000 0.00000 -0.03028 -0.03051 -0.98296 D25 1.30131 -0.00054 0.00000 -0.06305 -0.05845 1.24286 D26 -0.91586 0.00050 0.00000 0.04615 0.04379 -0.87208 D27 -2.96497 0.00024 0.00000 -0.00582 -0.00572 -2.97069 D28 0.88762 0.00169 0.00000 0.18766 0.18708 1.07470 D29 -2.14398 0.00086 0.00000 0.06002 0.05770 -2.08628 D30 3.10428 -0.00026 0.00000 0.04300 0.04427 -3.13464 D31 0.07268 -0.00109 0.00000 -0.08465 -0.08511 -0.01243 D32 -1.10399 0.00136 0.00000 0.12480 0.12675 -0.97724 D33 2.14760 0.00054 0.00000 -0.00284 -0.00263 2.14497 D34 -0.87879 -0.00163 0.00000 -0.19734 -0.19655 -1.07534 D35 -3.13785 -0.00023 0.00000 -0.06050 -0.06301 3.08233 D36 1.00526 -0.00100 0.00000 -0.09208 -0.09500 0.91026 D37 2.15297 -0.00080 0.00000 -0.06897 -0.06750 2.08546 D38 -0.10609 0.00060 0.00000 0.06786 0.06604 -0.04006 D39 -2.24617 -0.00017 0.00000 0.03628 0.03404 -2.21213 D40 0.84875 0.00048 0.00000 0.07872 0.07300 0.92174 D41 -1.29913 0.00053 0.00000 0.08008 0.07523 -1.22390 D42 2.98487 0.00076 0.00000 0.09952 0.09534 3.08021 D43 3.13186 -0.00034 0.00000 -0.04999 -0.04995 3.08192 D44 0.98399 -0.00029 0.00000 -0.04863 -0.04772 0.93627 D45 -1.01520 -0.00006 0.00000 -0.02919 -0.02761 -1.04280 D46 -1.06804 -0.00047 0.00000 -0.04197 -0.04308 -1.11111 D47 3.06727 -0.00042 0.00000 -0.04061 -0.04085 3.02643 D48 1.06809 -0.00019 0.00000 -0.02117 -0.02074 1.04735 D49 -0.99774 -0.00126 0.00000 -0.11306 -0.11248 -1.11023 D50 1.11836 -0.00132 0.00000 -0.11563 -0.11509 1.00327 D51 -3.08313 -0.00119 0.00000 -0.11073 -0.11020 3.08986 D52 3.07666 0.00081 0.00000 0.08064 0.08066 -3.12587 D53 -1.09042 0.00074 0.00000 0.07807 0.07806 -1.01236 D54 0.99128 0.00087 0.00000 0.08297 0.08294 1.07422 D55 1.08443 0.00036 0.00000 -0.00216 -0.00267 1.08176 D56 -3.08265 0.00029 0.00000 -0.00472 -0.00527 -3.08792 D57 -1.00095 0.00042 0.00000 0.00017 -0.00039 -1.00134 Item Value Threshold Converged? Maximum Force 0.002481 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.236338 0.001800 NO RMS Displacement 0.053008 0.001200 NO Predicted change in Energy=-1.373428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068686 -0.009597 0.002079 2 6 0 0.006791 0.038170 1.537979 3 6 0 1.513294 0.002285 2.067299 4 6 0 2.092712 -1.139793 1.377784 5 6 0 2.228044 -1.278135 -0.074217 6 6 0 0.689939 -1.233364 -0.537406 7 1 0 0.182062 -2.142239 -0.227709 8 1 0 0.763044 -1.269748 -1.623328 9 6 0 2.960715 -2.567373 -0.558221 10 1 0 3.995862 -2.597586 -0.227734 11 1 0 2.461542 -3.459728 -0.191409 12 1 0 2.974700 -2.621642 -1.641675 13 1 0 2.717174 -0.420265 -0.499879 14 1 0 2.478253 -1.962607 1.989104 15 1 0 1.519707 -0.102807 3.151385 16 1 0 2.015772 0.917737 1.790978 17 1 0 -0.412021 0.941981 1.974043 18 1 0 -0.551391 -0.793929 1.956798 19 1 0 -1.108358 -0.062756 -0.306548 20 1 0 0.327184 0.908188 -0.432028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538495 0.000000 3 C 2.601526 1.597191 0.000000 4 C 2.800277 2.400901 1.454475 0.000000 5 C 2.624876 3.043977 2.595464 1.464841 0.000000 6 C 1.537582 2.527985 2.998204 2.375811 1.606958 7 H 2.159591 2.811148 3.411484 2.689440 2.226270 8 H 2.218491 3.503773 3.975132 3.285054 2.132145 9 C 4.004175 4.461902 3.948611 2.557250 1.559872 10 H 4.824007 5.096826 4.264933 2.885277 2.211266 11 H 4.282860 4.609975 4.241046 2.824978 2.197181 12 H 4.334386 5.098361 4.772546 3.477199 2.195321 13 H 2.860354 3.421872 2.866754 2.105538 1.075350 14 H 3.774839 3.211658 2.190447 1.095160 2.188241 15 H 3.528429 2.216274 1.089187 2.132917 3.505374 16 H 2.899151 2.207635 1.080226 2.100018 2.888921 17 H 2.216308 1.087396 2.144426 3.311041 4.011761 18 H 2.160812 1.085985 2.215647 2.728765 3.476310 19 H 1.085816 2.157782 3.537293 3.774101 3.558470 20 H 1.089720 2.177271 2.911040 3.253726 2.919127 6 7 8 9 10 6 C 0.000000 7 H 1.086234 0.000000 8 H 1.088988 1.745431 0.000000 9 C 2.633711 2.830351 2.765509 0.000000 10 H 3.589724 3.840886 3.763236 1.087043 0.000000 11 H 2.866179 2.633082 3.119502 1.086288 1.760325 12 H 2.892552 3.166694 2.592175 1.084903 1.744300 13 H 2.184541 3.076696 2.408814 2.161663 2.539652 14 H 3.180112 3.196720 4.058529 2.662213 2.760563 15 H 3.946372 4.167356 4.973146 4.681001 4.875829 16 H 3.436050 4.098907 4.244043 4.307858 4.511479 17 H 3.500545 3.835760 4.383332 5.486645 6.066777 18 H 2.820470 2.669824 3.843363 4.669615 5.357505 19 H 2.158123 2.448602 2.587061 4.784747 5.699530 20 H 2.174612 3.060704 2.520431 4.362445 5.078521 11 12 13 14 15 11 H 0.000000 12 H 1.751853 0.000000 13 H 3.065752 2.493207 0.000000 14 H 2.645050 3.723352 2.937846 0.000000 15 H 4.830139 5.606689 3.855702 2.393442 0.000000 16 H 4.826051 5.022933 2.744128 2.923956 1.771524 17 H 5.685207 6.102680 4.215194 4.097626 2.491845 18 H 4.560596 5.359371 4.105898 3.247398 2.488802 19 H 4.929185 5.000183 3.847063 4.662964 4.343459 20 H 4.867449 4.575181 2.735223 4.327867 3.909613 16 17 18 19 20 16 H 0.000000 17 H 2.434805 0.000000 18 H 3.089923 1.741581 0.000000 19 H 3.888595 2.587562 2.442859 0.000000 20 H 2.791626 2.517289 3.061957 1.737601 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 1.201513 -1.256358 0.207907 2 6 0 1.903289 0.014559 -0.301256 3 6 0 1.180760 1.345085 0.207343 4 6 0 -0.214960 1.133623 -0.143009 5 6 0 -1.066265 0.055900 0.366456 6 6 0 -0.287348 -1.240859 -0.175777 7 1 0 -0.385889 -1.309019 -1.255382 8 1 0 -0.864750 -2.063171 0.244110 9 6 0 -2.553373 0.099357 -0.102395 10 1 0 -3.068846 0.987039 0.255335 11 1 0 -2.620391 0.082158 -1.186478 12 1 0 -3.103490 -0.756821 0.273563 13 1 0 -1.041876 0.019772 1.440922 14 1 0 -0.681213 1.845761 -0.832099 15 1 0 1.619555 2.212528 -0.283910 16 1 0 1.302415 1.436669 1.276783 17 1 0 2.931465 0.118457 0.037108 18 1 0 1.935134 0.003827 -1.386721 19 1 0 1.678401 -2.130144 -0.225766 20 1 0 1.317788 -1.354896 1.286917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3937893 2.1345724 1.5789443 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.4106407961 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.78D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999965 0.002769 0.001460 0.007739 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.272426548 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0100 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 0.015361186 -0.001404266 0.006099984 2 6 -0.004218954 0.005065782 -0.008766039 3 6 -0.005071546 -0.018949609 -0.003681741 4 6 0.026557717 0.004018066 -0.002326270 5 6 0.000734076 -0.023561837 0.016426011 6 6 -0.006053201 0.007578913 -0.002353645 7 1 0.000221279 -0.006856884 0.002753110 8 1 -0.002614186 0.001760039 -0.004404599 9 6 -0.008238920 0.009441600 0.006976866 10 1 0.004174897 0.002433693 0.003159773 11 1 -0.002896112 -0.004764132 0.002199313 12 1 -0.001994322 0.002220011 -0.005870399 13 1 0.000116572 0.018124808 -0.004817584 14 1 -0.011141912 -0.005722647 -0.000209020 15 1 0.001644359 -0.001287185 0.001216006 16 1 0.001149402 0.011691031 -0.007706295 17 1 -0.003177741 0.004683381 -0.000802496 18 1 -0.000195504 -0.005706708 0.004244879 19 1 -0.007218120 -0.002584059 -0.000992672 20 1 0.002861030 0.003820001 -0.001145184 ------------------------------------------------------------------- Cartesian Forces: Max 0.026557717 RMS 0.007881592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016419128 RMS 0.003986106 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 ITU= 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00446 0.00284 0.00410 0.00476 0.01127 Eigenvalues --- 0.01986 0.02244 0.03306 0.03441 0.04039 Eigenvalues --- 0.04251 0.04617 0.04846 0.05352 0.05430 Eigenvalues --- 0.05491 0.06056 0.06337 0.06815 0.07132 Eigenvalues --- 0.07961 0.08014 0.08251 0.08387 0.09523 Eigenvalues --- 0.12043 0.12560 0.14153 0.15915 0.15990 Eigenvalues --- 0.16004 0.16311 0.17315 0.18927 0.21833 Eigenvalues --- 0.25188 0.26946 0.27510 0.28463 0.28720 Eigenvalues --- 0.31251 0.31803 0.31861 0.31923 0.31943 Eigenvalues --- 0.31967 0.31983 0.32005 0.32091 0.32135 Eigenvalues --- 0.32152 0.32524 0.33845 0.34884 RFO step: Lambda=-7.03950305D-03 EMin=-4.46040411D-03 Quartic linear search produced a step of -0.74522. Iteration 1 RMS(Cart)= 0.05977794 RMS(Int)= 0.02300162 Iteration 2 RMS(Cart)= 0.01595184 RMS(Int)= 0.00210902 Iteration 3 RMS(Cart)= 0.00056420 RMS(Int)= 0.00201130 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00201130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90733 -0.00791 -0.01719 -0.02327 -0.03990 2.86743 R2 2.90561 -0.00616 -0.01674 -0.02694 -0.04264 2.86297 R3 2.05189 0.00732 0.01890 0.00974 0.02865 2.08054 R4 2.05927 0.00471 0.01153 -0.00077 0.01076 2.07004 R5 3.01825 0.00260 -0.01212 0.05913 0.04762 3.06587 R6 2.05488 0.00479 0.00853 0.00267 0.01120 2.06608 R7 2.05221 0.00611 0.01427 -0.00020 0.01407 2.06628 R8 2.74856 -0.00364 -0.00030 -0.00231 -0.00377 2.74479 R9 2.05826 0.00134 0.00394 -0.00321 0.00074 2.05900 R10 2.04133 0.01241 0.03875 -0.01961 0.01914 2.06047 R11 2.76815 -0.01160 -0.02171 -0.01843 -0.04062 2.72753 R12 2.06955 0.00026 0.00071 -0.00456 -0.00385 2.06571 R13 3.03671 0.00376 -0.00347 0.08804 0.08394 3.12066 R14 2.94773 -0.01392 -0.04306 -0.02407 -0.06713 2.88060 R15 2.03212 0.01642 0.05175 -0.01753 0.03422 2.06634 R16 2.05268 0.00642 0.01492 -0.00017 0.01475 2.06744 R17 2.05789 0.00416 0.00669 0.00266 0.00935 2.06724 R18 2.05421 0.00487 0.01120 0.00125 0.01246 2.06667 R19 2.05279 0.00599 0.01356 0.00432 0.01789 2.07067 R20 2.05017 0.00573 0.01245 0.00382 0.01627 2.06644 A1 1.92920 0.00264 0.02939 -0.00145 0.03260 1.96180 A2 1.90948 -0.00127 -0.01320 -0.01003 -0.02355 1.88594 A3 1.93234 -0.00086 -0.00417 0.00434 -0.00232 1.93002 A4 1.91105 -0.00143 -0.01719 -0.01014 -0.02842 1.88264 A5 1.92977 -0.00065 -0.00258 0.00345 -0.00085 1.92892 A6 1.85026 0.00145 0.00598 0.01401 0.02082 1.87108 A7 1.95673 -0.00415 -0.01403 -0.02637 -0.04171 1.91502 A8 1.99024 -0.00174 -0.02552 0.00831 -0.01866 1.97157 A9 1.91347 0.00384 0.02307 0.01730 0.04164 1.95511 A10 1.82250 0.00406 0.02934 -0.02428 0.00495 1.82745 A11 1.91748 -0.00189 -0.02625 0.01354 -0.01227 1.90520 A12 1.85901 -0.00009 0.01374 0.01215 0.02532 1.88433 A13 1.80934 0.00666 0.08580 -0.08557 -0.00086 1.80847 A14 1.91514 -0.00086 0.03906 -0.08074 -0.03796 1.87717 A15 1.91233 -0.00527 -0.05724 -0.01292 -0.07169 1.84065 A16 1.97549 -0.00305 -0.00522 0.00813 0.00850 1.98399 A17 1.93785 -0.00026 -0.04645 0.09669 0.04963 1.98749 A18 1.91095 0.00266 -0.01968 0.06284 0.03960 1.95055 A19 2.19059 -0.00856 -0.03896 -0.02339 -0.06225 2.12835 A20 2.05507 0.00426 0.01202 0.00926 0.01677 2.07184 A21 2.03737 0.00438 0.02326 0.01546 0.03435 2.07172 A22 1.76670 0.00596 0.08783 -0.10665 -0.01889 1.74781 A23 2.01420 -0.00347 0.01216 0.01473 0.02885 2.04305 A24 1.93804 -0.00159 -0.08373 0.10486 0.01546 1.95351 A25 1.96402 -0.00225 0.01731 -0.05840 -0.03310 1.93092 A26 1.87449 -0.00422 -0.07183 -0.01969 -0.09343 1.78106 A27 1.89957 0.00515 0.02591 0.05354 0.07509 1.97466 A28 1.97500 -0.00372 -0.01055 -0.01936 -0.03222 1.94278 A29 1.91264 0.00474 0.02680 0.02296 0.05213 1.96477 A30 1.99280 -0.00292 -0.02837 0.01191 -0.01862 1.97419 A31 1.91988 -0.00209 -0.03540 0.01380 -0.02166 1.89821 A32 1.79491 0.00426 0.03645 -0.04441 -0.00704 1.78788 A33 1.86266 -0.00036 0.01102 0.01392 0.02379 1.88645 A34 1.95618 -0.00362 -0.00912 -0.01038 -0.01950 1.93668 A35 1.93728 0.00113 0.00203 0.01284 0.01492 1.95220 A36 1.93614 -0.00384 -0.01305 0.00354 -0.00953 1.92661 A37 1.88819 0.00157 0.00534 -0.00501 0.00039 1.88858 A38 1.86497 0.00357 0.01300 -0.00174 0.01120 1.87617 A39 1.87764 0.00158 0.00285 0.00041 0.00330 1.88094 D1 0.95797 -0.00075 -0.02724 0.03842 0.01035 0.96832 D2 3.02432 0.00029 -0.01689 -0.00649 -0.02428 3.00004 D3 -1.17656 0.00176 -0.00027 0.02683 0.02596 -1.15059 D4 3.06370 -0.00167 -0.03891 0.01846 -0.02001 3.04369 D5 -1.15313 -0.00063 -0.02856 -0.02645 -0.05464 -1.20777 D6 0.92918 0.00084 -0.01194 0.00687 -0.00440 0.92478 D7 -1.18653 -0.00116 -0.04181 0.03204 -0.01008 -1.19660 D8 0.87982 -0.00012 -0.03146 -0.01287 -0.04471 0.83511 D9 2.96214 0.00135 -0.01484 0.02045 0.00553 2.96767 D10 -0.99086 0.00039 0.03627 -0.05010 -0.01180 -1.00266 D11 1.15879 -0.00141 0.00259 -0.02878 -0.02492 1.13388 D12 -3.03630 -0.00041 0.01645 0.01350 0.03174 -3.00456 D13 -3.09565 0.00122 0.04562 -0.03020 0.01569 -3.07996 D14 -0.94601 -0.00059 0.01194 -0.00888 0.00257 -0.94343 D15 1.14209 0.00042 0.02579 0.03340 0.05923 1.20132 D16 1.15513 0.00068 0.04990 -0.04321 0.00774 1.16288 D17 -2.97841 -0.00113 0.01622 -0.02189 -0.00537 -2.98378 D18 -0.89031 -0.00012 0.03008 0.02039 0.05128 -0.83903 D19 -0.88937 -0.00131 0.04161 -0.07766 -0.04019 -0.92957 D20 -3.00432 -0.00106 -0.03457 0.00171 -0.03118 -3.03550 D21 1.18026 -0.00052 0.00232 -0.01746 -0.01649 1.16377 D22 -3.05259 0.00055 0.06203 -0.05638 0.00237 -3.05022 D23 1.11565 0.00080 -0.01416 0.02299 0.01138 1.12703 D24 -0.98296 0.00134 0.02273 0.00382 0.02607 -0.95688 D25 1.24286 -0.00057 0.04356 -0.06398 -0.02381 1.21906 D26 -0.87208 -0.00032 -0.03263 0.01539 -0.01480 -0.88688 D27 -2.97069 0.00022 0.00426 -0.00378 -0.00010 -2.97079 D28 1.07470 -0.00173 -0.13942 0.24519 0.10589 1.18059 D29 -2.08628 0.00297 -0.04300 0.33031 0.28825 -1.79803 D30 -3.13464 -0.00019 -0.03299 0.09896 0.06407 -3.07057 D31 -0.01243 0.00451 0.06343 0.18408 0.24644 0.23401 D32 -0.97724 0.00084 -0.09446 0.26237 0.16765 -0.80958 D33 2.14497 0.00554 0.00196 0.34749 0.35001 2.49499 D34 -1.07534 0.00196 0.14647 -0.23918 -0.09197 -1.16731 D35 3.08233 0.00250 0.04696 -0.10262 -0.05319 3.02914 D36 0.91026 -0.00043 0.07080 -0.27526 -0.20147 0.70879 D37 2.08546 -0.00270 0.05030 -0.32347 -0.27415 1.81132 D38 -0.04006 -0.00216 -0.04921 -0.18692 -0.23536 -0.27542 D39 -2.21213 -0.00509 -0.02537 -0.35955 -0.38364 -2.59577 D40 0.92174 0.00256 -0.05440 0.09091 0.04130 0.96304 D41 -1.22390 0.00060 -0.05606 0.06454 0.01248 -1.21142 D42 3.08021 -0.00024 -0.07105 0.06508 -0.00241 3.07780 D43 3.08192 0.00100 0.03722 0.01106 0.04769 3.12961 D44 0.93627 -0.00096 0.03556 -0.01531 0.01887 0.95514 D45 -1.04280 -0.00181 0.02057 -0.01477 0.00399 -1.03882 D46 -1.11111 0.00325 0.03210 0.02942 0.06320 -1.04791 D47 3.02643 0.00129 0.03044 0.00305 0.03438 3.06081 D48 1.04735 0.00045 0.01546 0.00358 0.01949 1.06685 D49 -1.11023 0.00109 0.08383 -0.12976 -0.04810 -1.15833 D50 1.00327 0.00139 0.08576 -0.13432 -0.05077 0.95251 D51 3.08986 0.00159 0.08213 -0.12304 -0.04314 3.04672 D52 -3.12587 -0.00266 -0.06011 0.04132 -0.01873 3.13859 D53 -1.01236 -0.00236 -0.05817 0.03675 -0.02140 -1.03376 D54 1.07422 -0.00216 -0.06181 0.04803 -0.01377 1.06045 D55 1.08176 0.00058 0.00199 0.06655 0.07074 1.15251 D56 -3.08792 0.00088 0.00393 0.06198 0.06807 -3.01985 D57 -1.00134 0.00108 0.00029 0.07327 0.07570 -0.92564 Item Value Threshold Converged? Maximum Force 0.016419 0.000450 NO RMS Force 0.003986 0.000300 NO Maximum Displacement 0.486777 0.001800 NO RMS Displacement 0.070380 0.001200 NO Predicted change in Energy=-7.168641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034501 -0.038848 0.022152 2 6 0 0.016460 0.042801 1.536477 3 6 0 1.559587 -0.000647 2.035499 4 6 0 2.090658 -1.194490 1.401147 5 6 0 2.263490 -1.286918 -0.028829 6 6 0 0.685506 -1.258884 -0.514867 7 1 0 0.207573 -2.195456 -0.212650 8 1 0 0.774748 -1.259544 -1.605158 9 6 0 2.968205 -2.528430 -0.563308 10 1 0 4.014861 -2.550901 -0.247016 11 1 0 2.486695 -3.450638 -0.219275 12 1 0 2.955014 -2.532906 -1.656733 13 1 0 2.649939 -0.356755 -0.454398 14 1 0 2.220661 -2.096356 2.005017 15 1 0 1.551717 -0.050203 3.123920 16 1 0 2.007442 0.926336 1.676327 17 1 0 -0.374784 0.986421 1.926169 18 1 0 -0.536894 -0.772860 2.009854 19 1 0 -1.090717 -0.109527 -0.280430 20 1 0 0.370682 0.874598 -0.426601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517380 0.000000 3 C 2.568295 1.622391 0.000000 4 C 2.784499 2.418987 1.452481 0.000000 5 C 2.615538 3.044254 2.532079 1.443345 0.000000 6 C 1.515020 2.519924 2.975155 2.376911 1.651380 7 H 2.182817 2.847062 3.420424 2.674375 2.255222 8 H 2.189320 3.484390 3.931308 3.282335 2.168391 9 C 3.944239 4.442198 3.889433 2.531515 1.524350 10 H 4.772860 5.088747 4.212131 2.873822 2.170843 11 H 4.249120 4.624807 4.224449 2.805854 2.183523 12 H 4.239832 5.046380 4.689577 3.448057 2.163507 13 H 2.744883 3.325423 2.741399 2.111312 1.093460 14 H 3.640172 3.107093 2.197714 1.093126 2.189418 15 H 3.483845 2.210348 1.089577 2.137241 3.460623 16 H 2.799536 2.182705 1.090355 2.140222 2.805639 17 H 2.189121 1.093322 2.174408 3.333231 3.993818 18 H 2.177644 1.093430 2.234324 2.729895 3.501805 19 H 1.100974 2.133118 3.521291 3.758456 3.563742 20 H 1.095416 2.161257 2.870799 3.252707 2.900535 6 7 8 9 10 6 C 0.000000 7 H 1.094040 0.000000 8 H 1.093938 1.771073 0.000000 9 C 2.612434 2.802663 2.739850 0.000000 10 H 3.581293 3.823999 3.743059 1.093634 0.000000 11 H 2.852270 2.601907 3.106819 1.095754 1.773581 12 H 2.842122 3.122127 2.525404 1.093514 1.763775 13 H 2.162520 3.066662 2.378155 2.197573 2.592353 14 H 3.067227 2.996730 3.977975 2.709576 2.915033 15 H 3.930903 4.188261 4.942708 4.663014 4.866598 16 H 3.365120 4.068580 4.131072 4.227817 4.451983 17 H 3.481992 3.877890 4.340053 5.452270 6.041885 18 H 2.846875 2.741812 3.876284 4.689233 5.382692 19 H 2.128602 2.457896 2.560743 4.733493 5.659360 20 H 2.158391 3.081820 2.471200 4.283272 5.004632 11 12 13 14 15 11 H 0.000000 12 H 1.768570 0.000000 13 H 3.107095 2.504857 0.000000 14 H 2.617695 3.760088 3.042895 0.000000 15 H 4.859433 5.566659 3.755585 2.426144 0.000000 16 H 4.793838 4.896278 2.568874 3.047977 1.804670 17 H 5.698990 6.025811 4.076785 4.030642 2.494114 18 H 4.613198 5.360507 4.049887 3.058722 2.475010 19 H 4.895369 4.912729 3.752852 4.487314 4.309939 20 H 4.819560 4.450065 2.590757 4.261662 3.854387 16 17 18 19 20 16 H 0.000000 17 H 2.396045 0.000000 18 H 3.077686 1.768715 0.000000 19 H 3.807952 2.565685 2.447883 0.000000 20 H 2.665327 2.470577 3.078007 1.767923 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 1.178903 -1.231622 0.205036 2 6 0 1.908363 0.004699 -0.286735 3 6 0 1.143596 1.336231 0.237007 4 6 0 -0.227287 1.137373 -0.199843 5 6 0 -1.064804 0.103623 0.359772 6 6 0 -0.281512 -1.238919 -0.197981 7 1 0 -0.417788 -1.300971 -1.281725 8 1 0 -0.850102 -2.051937 0.262896 9 6 0 -2.527675 0.088786 -0.068516 10 1 0 -3.052479 0.974379 0.300726 11 1 0 -2.633178 0.058017 -1.158745 12 1 0 -3.035560 -0.788859 0.340832 13 1 0 -0.932775 0.012041 1.441362 14 1 0 -0.583470 1.684151 -1.076821 15 1 0 1.628980 2.196396 -0.223098 16 1 0 1.266147 1.334628 1.320451 17 1 0 2.921498 0.090325 0.115231 18 1 0 1.974761 0.034702 -1.377735 19 1 0 1.658552 -2.113374 -0.247286 20 1 0 1.277903 -1.330516 1.291477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4383954 2.1625605 1.6090767 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.7375228797 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.62D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999957 0.004910 0.002171 0.007604 Ang= 1.07 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001935 0.000634 -0.000143 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.280844735 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0102 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 -0.004296068 0.000556204 -0.001608064 2 6 0.001382789 -0.000269534 0.001186383 3 6 -0.003813337 -0.005957717 0.000785682 4 6 0.001735335 0.008960433 -0.003425253 5 6 -0.001409108 -0.002549222 0.003065781 6 6 0.001192751 -0.001592165 0.001890685 7 1 -0.000133533 -0.000139626 0.000567355 8 1 0.000205786 -0.000855144 -0.000226912 9 6 0.002479065 -0.002415290 -0.001604540 10 1 0.000503464 0.000236575 -0.000041814 11 1 -0.000141137 0.000696978 0.000410819 12 1 -0.000288102 0.000358701 0.000090043 13 1 0.001464073 0.002057942 0.000934942 14 1 -0.004557793 -0.001623575 -0.001114975 15 1 0.002735095 0.000652461 0.001122238 16 1 0.002480735 0.000985045 -0.001749115 17 1 -0.000334601 -0.000145995 0.000688016 18 1 0.000121126 -0.000727430 0.000071633 19 1 0.000992223 0.001273723 -0.000637266 20 1 -0.000318763 0.000497633 -0.000405636 ------------------------------------------------------------------- Cartesian Forces: Max 0.008960433 RMS 0.002116312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004595875 RMS 0.001143873 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 DE= -4.78D-03 DEPred=-7.17D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 2.0182D+00 3.2632D+00 Trust test= 6.67D-01 RLast= 1.09D+00 DXMaxT set to 2.02D+00 ITU= 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00303 0.00432 0.00493 0.01270 Eigenvalues --- 0.02338 0.02584 0.03538 0.03796 0.04189 Eigenvalues --- 0.04417 0.04880 0.04949 0.05383 0.05418 Eigenvalues --- 0.05557 0.06347 0.06474 0.06772 0.07566 Eigenvalues --- 0.07699 0.07986 0.08239 0.08425 0.09406 Eigenvalues --- 0.11975 0.12447 0.14301 0.15762 0.15969 Eigenvalues --- 0.16057 0.16357 0.17173 0.19523 0.21865 Eigenvalues --- 0.26081 0.26781 0.27857 0.28499 0.28725 Eigenvalues --- 0.31271 0.31818 0.31906 0.31942 0.31956 Eigenvalues --- 0.31977 0.32000 0.32006 0.32102 0.32151 Eigenvalues --- 0.32190 0.32580 0.34687 0.37593 RFO step: Lambda=-2.02998108D-03 EMin= 8.73132786D-04 Quartic linear search produced a step of 0.26441. Iteration 1 RMS(Cart)= 0.05799221 RMS(Int)= 0.00959200 Iteration 2 RMS(Cart)= 0.00929645 RMS(Int)= 0.00178126 Iteration 3 RMS(Cart)= 0.00014841 RMS(Int)= 0.00177428 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00177428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86743 0.00208 -0.00445 0.00719 0.00286 2.87029 R2 2.86297 0.00244 -0.00533 0.00688 0.00150 2.86447 R3 2.08054 -0.00086 0.00087 -0.00919 -0.00832 2.07222 R4 2.07004 0.00046 -0.00125 -0.00388 -0.00513 2.06491 R5 3.06587 0.00014 0.01689 0.01968 0.03672 3.10259 R6 2.06608 0.00024 -0.00007 -0.00311 -0.00317 2.06291 R7 2.06628 0.00051 -0.00134 -0.00506 -0.00640 2.05988 R8 2.74479 -0.00460 -0.00089 -0.02522 -0.02610 2.71869 R9 2.05900 0.00107 -0.00120 -0.00079 -0.00199 2.05701 R10 2.06047 0.00243 -0.00869 -0.00808 -0.01677 2.04371 R11 2.72753 -0.00413 -0.00304 -0.02198 -0.02511 2.70242 R12 2.06571 0.00018 -0.00127 0.00038 -0.00089 2.06482 R13 3.12066 0.00052 0.02343 0.02204 0.04533 3.16598 R14 2.88060 0.00250 -0.00247 0.01743 0.01496 2.89556 R15 2.06634 0.00190 -0.00931 -0.01368 -0.02300 2.04334 R16 2.06744 0.00034 -0.00139 -0.00557 -0.00696 2.06047 R17 2.06724 0.00024 0.00010 -0.00213 -0.00204 2.06521 R18 2.06667 0.00047 -0.00068 -0.00402 -0.00470 2.06196 R19 2.07067 -0.00040 -0.00008 -0.00612 -0.00620 2.06448 R20 2.06644 -0.00009 -0.00012 -0.00421 -0.00433 2.06211 A1 1.96180 -0.00300 -0.00181 -0.02458 -0.03135 1.93046 A2 1.88594 0.00111 -0.00154 0.01446 0.01403 1.89997 A3 1.93002 0.00101 0.00087 0.00263 0.00525 1.93527 A4 1.88264 0.00114 -0.00142 0.01270 0.01244 1.89508 A5 1.92892 0.00085 0.00069 0.00176 0.00422 1.93315 A6 1.87108 -0.00102 0.00338 -0.00551 -0.00296 1.86812 A7 1.91502 0.00065 -0.00605 -0.00502 -0.01154 1.90348 A8 1.97157 0.00026 0.00412 0.02612 0.03127 2.00284 A9 1.95511 -0.00031 0.00283 -0.00684 -0.00510 1.95001 A10 1.82745 -0.00011 -0.00910 -0.00955 -0.01871 1.80874 A11 1.90520 -0.00054 0.00607 0.00049 0.00715 1.91235 A12 1.88433 0.00003 0.00182 -0.00580 -0.00410 1.88022 A13 1.80847 -0.00056 -0.03067 -0.03586 -0.06803 1.74044 A14 1.87717 0.00105 -0.02390 -0.01202 -0.03741 1.83976 A15 1.84065 0.00189 0.00136 0.02141 0.02532 1.86597 A16 1.98399 -0.00012 0.00410 0.00953 0.00789 1.99188 A17 1.98749 -0.00146 0.02960 0.00680 0.03449 2.02198 A18 1.95055 -0.00043 0.01745 0.00626 0.02214 1.97269 A19 2.12835 0.00384 -0.00263 0.03871 0.02838 2.15672 A20 2.07184 -0.00152 0.00017 -0.02154 -0.02073 2.05111 A21 2.07172 -0.00240 0.00083 -0.03186 -0.03025 2.04147 A22 1.74781 -0.00154 -0.03616 -0.05242 -0.09012 1.65769 A23 2.04305 0.00112 0.00331 0.00610 0.00319 2.04624 A24 1.95351 -0.00055 0.03380 0.02735 0.05987 2.01337 A25 1.93092 0.00044 -0.01489 -0.01136 -0.02858 1.90233 A26 1.78106 0.00124 0.00078 0.03663 0.04084 1.82191 A27 1.97466 -0.00071 0.01066 -0.00869 -0.00000 1.97466 A28 1.94278 0.00117 -0.00477 -0.00019 -0.00567 1.93711 A29 1.96477 -0.00045 0.00427 -0.00658 -0.00342 1.96134 A30 1.97419 0.00018 0.00514 0.02432 0.03035 2.00454 A31 1.89821 -0.00033 0.00683 0.00683 0.01443 1.91264 A32 1.78788 -0.00072 -0.01479 -0.01947 -0.03420 1.75367 A33 1.88645 0.00010 0.00238 -0.00622 -0.00395 1.88250 A34 1.93668 0.00010 -0.00192 -0.00223 -0.00415 1.93253 A35 1.95220 -0.00084 0.00322 -0.00633 -0.00313 1.94907 A36 1.92661 -0.00048 0.00211 0.00347 0.00557 1.93218 A37 1.88858 0.00043 -0.00179 0.00323 0.00143 1.89001 A38 1.87617 0.00022 -0.00165 -0.00116 -0.00280 1.87337 A39 1.88094 0.00065 -0.00014 0.00336 0.00319 1.88413 D1 0.96832 -0.00054 0.01240 0.02819 0.04123 1.00954 D2 3.00004 -0.00010 -0.00043 0.02897 0.02916 3.02920 D3 -1.15059 -0.00010 0.00696 0.03562 0.04346 -1.10714 D4 3.04369 -0.00021 0.00851 0.03857 0.04664 3.09034 D5 -1.20777 0.00024 -0.00431 0.03936 0.03458 -1.17319 D6 0.92478 0.00023 0.00307 0.04600 0.04887 0.97366 D7 -1.19660 -0.00022 0.01217 0.04190 0.05444 -1.14216 D8 0.83511 0.00022 -0.00066 0.04268 0.04238 0.87750 D9 2.96767 0.00022 0.00673 0.04933 0.05667 3.02434 D10 -1.00266 -0.00000 -0.01599 -0.04507 -0.06168 -1.06434 D11 1.13388 0.00010 -0.00751 -0.04109 -0.04957 1.08430 D12 -3.00456 0.00003 0.00256 -0.03574 -0.03375 -3.03831 D13 -3.07996 -0.00032 -0.01204 -0.05653 -0.06812 3.13510 D14 -0.94343 -0.00022 -0.00355 -0.05254 -0.05601 -0.99944 D15 1.20132 -0.00029 0.00651 -0.04720 -0.04018 1.16113 D16 1.16288 -0.00023 -0.01566 -0.05828 -0.07428 1.08859 D17 -2.98378 -0.00013 -0.00718 -0.05430 -0.06217 -3.04595 D18 -0.83903 -0.00020 0.00289 -0.04895 -0.04635 -0.88538 D19 -0.92957 0.00059 -0.02539 -0.00644 -0.02734 -0.95691 D20 -3.03550 0.00052 0.00402 0.00658 0.01012 -3.02538 D21 1.16377 -0.00048 -0.00518 -0.00583 -0.00951 1.15426 D22 -3.05022 0.00001 -0.02138 -0.02922 -0.04753 -3.09775 D23 1.12703 -0.00006 0.00803 -0.01619 -0.01006 1.11697 D24 -0.95688 -0.00106 -0.00117 -0.02861 -0.02970 -0.98658 D25 1.21906 0.00027 -0.02175 -0.01790 -0.03651 1.18254 D26 -0.88688 0.00020 0.00766 -0.00488 0.00095 -0.88593 D27 -2.97079 -0.00080 -0.00154 -0.01729 -0.01868 -2.98947 D28 1.18059 0.00093 0.07746 0.05515 0.13161 1.31219 D29 -1.79803 0.00173 0.09147 0.16363 0.25420 -1.54383 D30 -3.07057 0.00178 0.02865 0.02355 0.05166 -3.01890 D31 0.23401 0.00258 0.04266 0.13204 0.17426 0.40826 D32 -0.80958 -0.00030 0.07784 0.04783 0.12748 -0.68210 D33 2.49499 0.00050 0.09185 0.15631 0.25008 2.74506 D34 -1.16731 -0.00072 -0.07629 -0.05942 -0.13381 -1.30112 D35 3.02914 -0.00076 -0.03072 -0.01240 -0.04289 2.98625 D36 0.70879 -0.00024 -0.07839 -0.03478 -0.11623 0.59256 D37 1.81132 -0.00145 -0.09034 -0.16697 -0.25496 1.55636 D38 -0.27542 -0.00148 -0.04477 -0.11995 -0.16404 -0.43946 D39 -2.59577 -0.00096 -0.09244 -0.14232 -0.23738 -2.83315 D40 0.96304 -0.00035 0.03022 0.02743 0.05271 1.01575 D41 -1.21142 -0.00033 0.02319 0.03109 0.05074 -1.16068 D42 3.07780 0.00002 0.02457 0.04460 0.06583 -3.13955 D43 3.12961 0.00029 -0.00060 -0.00100 -0.00097 3.12863 D44 0.95514 0.00030 -0.00763 0.00266 -0.00295 0.95220 D45 -1.03882 0.00066 -0.00625 0.01616 0.01215 -1.02667 D46 -1.04791 0.00036 0.00532 0.00416 0.00793 -1.03998 D47 3.06081 0.00037 -0.00171 0.00782 0.00596 3.06677 D48 1.06685 0.00073 -0.00033 0.02133 0.02105 1.08790 D49 -1.15833 -0.00030 -0.04246 -0.07192 -0.11430 -1.27262 D50 0.95251 -0.00027 -0.04385 -0.07370 -0.11748 0.83503 D51 3.04672 -0.00033 -0.04055 -0.07129 -0.11174 2.93498 D52 3.13859 0.00065 0.01638 0.00010 0.01690 -3.12769 D53 -1.03376 0.00069 0.01498 -0.00168 0.01372 -1.02004 D54 1.06045 0.00062 0.01829 0.00073 0.01946 1.07991 D55 1.15251 -0.00074 0.01800 -0.03299 -0.01551 1.13699 D56 -3.01985 -0.00071 0.01661 -0.03477 -0.01869 -3.03854 D57 -0.92564 -0.00077 0.01991 -0.03236 -0.01295 -0.93859 Item Value Threshold Converged? Maximum Force 0.004596 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.513296 0.001800 NO RMS Displacement 0.063497 0.001200 NO Predicted change in Energy=-2.481410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030958 -0.036732 0.026860 2 6 0 0.023576 0.025070 1.543514 3 6 0 1.593512 0.026026 2.024005 4 6 0 2.050733 -1.166878 1.362417 5 6 0 2.306308 -1.243430 -0.042535 6 6 0 0.690117 -1.268651 -0.483155 7 1 0 0.230290 -2.193360 -0.133374 8 1 0 0.781481 -1.330171 -1.570450 9 6 0 2.985234 -2.514373 -0.563690 10 1 0 4.038575 -2.533723 -0.279620 11 1 0 2.508082 -3.416015 -0.172709 12 1 0 2.941469 -2.556136 -1.653234 13 1 0 2.693452 -0.339740 -0.492708 14 1 0 1.949036 -2.112789 1.899819 15 1 0 1.563861 -0.050712 3.109413 16 1 0 2.028103 0.953640 1.677208 17 1 0 -0.379180 0.941766 1.978417 18 1 0 -0.497648 -0.816088 2.000644 19 1 0 -1.079911 -0.090340 -0.288243 20 1 0 0.390208 0.869429 -0.415283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518892 0.000000 3 C 2.575156 1.641820 0.000000 4 C 2.719261 2.358580 1.438669 0.000000 5 C 2.631302 3.055407 2.527881 1.430059 0.000000 6 C 1.515814 2.495071 2.962796 2.295162 1.675367 7 H 2.178295 2.788568 3.382060 2.570032 2.284835 8 H 2.210077 3.479636 3.926674 3.199902 2.160358 9 C 3.947767 4.434016 3.884157 2.529609 1.532266 10 H 4.784349 5.098181 4.223426 2.918230 2.172973 11 H 4.231561 4.578128 4.184451 2.761231 2.185814 12 H 4.243282 5.039437 4.691123 3.437674 2.172781 13 H 2.790013 3.377502 2.770829 2.130430 1.081291 14 H 3.426130 2.899102 2.171716 1.092653 2.157816 15 H 3.470702 2.197785 1.088521 2.129523 3.450881 16 H 2.818549 2.213198 1.081483 2.143875 2.803931 17 H 2.210722 1.091643 2.175356 3.275715 4.008887 18 H 2.172791 1.090041 2.254474 2.650402 3.495622 19 H 1.096570 2.141573 3.536555 3.699263 3.585592 20 H 1.092702 2.164312 2.847700 3.172397 2.876552 6 7 8 9 10 6 C 0.000000 7 H 1.090355 0.000000 8 H 1.092860 1.764680 0.000000 9 C 2.612636 2.806766 2.696744 0.000000 10 H 3.585247 3.826260 3.704517 1.091145 0.000000 11 H 2.830643 2.585492 3.047225 1.092473 1.769823 12 H 2.845222 3.129229 2.485034 1.091223 1.758113 13 H 2.208238 3.103577 2.407927 2.195268 2.582310 14 H 2.824183 2.663541 3.744121 2.702563 3.048492 15 H 3.892730 4.109138 4.914291 4.645601 4.875971 16 H 3.375789 4.051413 4.161387 4.238494 4.475810 17 H 3.476878 3.828854 4.370731 5.452200 6.057583 18 H 2.790136 2.642121 3.827945 4.646552 5.359775 19 H 2.135277 2.482600 2.577987 4.741014 5.671780 20 H 2.160079 3.079890 2.515103 4.266884 4.991035 11 12 13 14 15 11 H 0.000000 12 H 1.766117 0.000000 13 H 3.098423 2.514109 0.000000 14 H 2.511235 3.715598 3.069534 0.000000 15 H 4.794699 5.554977 3.786131 2.421496 0.000000 16 H 4.769324 4.923882 2.612290 3.075515 1.809821 17 H 5.652776 6.037460 4.146056 3.841494 2.457553 18 H 4.529624 5.310944 4.077601 2.770896 2.462720 19 H 4.893583 4.910688 3.787120 4.248816 4.305249 20 H 4.786362 4.447017 2.602502 4.084515 3.827218 16 17 18 19 20 16 H 0.000000 17 H 2.426083 0.000000 18 H 3.100962 1.761982 0.000000 19 H 3.822649 2.587280 2.470779 0.000000 20 H 2.658629 2.515351 3.076680 1.760268 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 1.172614 -1.229346 0.231157 2 6 0 1.898463 -0.003641 -0.295931 3 6 0 1.137950 1.345515 0.249020 4 6 0 -0.196486 1.077016 -0.216766 5 6 0 -1.073717 0.130581 0.399510 6 6 0 -0.279918 -1.216581 -0.202063 7 1 0 -0.390038 -1.251882 -1.286269 8 1 0 -0.893093 -2.014987 0.223269 9 6 0 -2.528890 0.107447 -0.079838 10 1 0 -3.069652 0.982045 0.285198 11 1 0 -2.594328 0.094379 -1.170271 12 1 0 -3.045823 -0.775854 0.298748 13 1 0 -0.978460 0.041522 1.472909 14 1 0 -0.456065 1.410124 -1.224511 15 1 0 1.626589 2.176896 -0.255873 16 1 0 1.267186 1.367611 1.322525 17 1 0 2.921326 0.113182 0.067095 18 1 0 1.929386 0.009559 -1.385454 19 1 0 1.651119 -2.127563 -0.177140 20 1 0 1.251757 -1.290971 1.319245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5109817 2.1597722 1.6300106 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.8650988410 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.42D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999967 0.007343 0.002314 0.002479 Ang= 0.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.281710848 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0099 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 -0.002136009 -0.000476668 0.000152132 2 6 0.005352592 0.003256521 0.000692870 3 6 -0.012845556 -0.006903559 0.002076070 4 6 0.001201962 0.001667923 -0.001032102 5 6 -0.003893653 -0.015046590 -0.000390897 6 6 0.004844483 0.002549922 0.000389242 7 1 -0.000337487 -0.002364712 0.001363062 8 1 -0.000930942 0.000842354 -0.001400949 9 6 0.000697369 0.001357270 -0.000312854 10 1 0.001857580 0.000568071 0.000960587 11 1 -0.000752748 -0.001180998 0.001061490 12 1 -0.000880839 0.000914201 -0.001460986 13 1 0.002511367 0.008137488 -0.000415303 14 1 0.000256310 -0.000368318 0.000064720 15 1 0.003630393 0.000933264 0.002190222 16 1 0.004213386 0.004847796 -0.002575394 17 1 -0.001365787 0.001649999 -0.000987012 18 1 -0.000331374 -0.002555765 0.001434696 19 1 -0.001388601 0.000295967 -0.000763448 20 1 0.000297554 0.001875834 -0.001046148 ------------------------------------------------------------------- Cartesian Forces: Max 0.015046590 RMS 0.003475901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007873270 RMS 0.001457985 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.66D-04 DEPred=-2.48D-03 R= 3.49D-01 Trust test= 3.49D-01 RLast= 7.18D-01 DXMaxT set to 2.02D+00 ITU= 0 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00431 0.00514 0.00619 0.01577 Eigenvalues --- 0.02346 0.02482 0.02912 0.04036 0.04217 Eigenvalues --- 0.04412 0.04876 0.04949 0.05405 0.05531 Eigenvalues --- 0.05555 0.06152 0.06290 0.06720 0.07025 Eigenvalues --- 0.07703 0.07797 0.07945 0.08093 0.09019 Eigenvalues --- 0.11796 0.12255 0.12760 0.15362 0.15913 Eigenvalues --- 0.16004 0.16387 0.16877 0.17736 0.21864 Eigenvalues --- 0.24943 0.26593 0.27522 0.28487 0.28770 Eigenvalues --- 0.31300 0.31773 0.31903 0.31938 0.31945 Eigenvalues --- 0.31968 0.31985 0.32008 0.32101 0.32144 Eigenvalues --- 0.32155 0.32499 0.34498 0.37139 RFO step: Lambda=-1.16758089D-03 EMin= 2.99771591D-03 Quartic linear search produced a step of -0.31465. Iteration 1 RMS(Cart)= 0.02153619 RMS(Int)= 0.00055275 Iteration 2 RMS(Cart)= 0.00053213 RMS(Int)= 0.00023487 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00023487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87029 0.00116 -0.00090 0.01195 0.01111 2.88140 R2 2.86447 0.00237 -0.00047 0.01367 0.01326 2.87773 R3 2.07222 0.00153 0.00262 -0.00079 0.00182 2.07404 R4 2.06491 0.00209 0.00161 0.00385 0.00546 2.07037 R5 3.10259 -0.00265 -0.01155 -0.00674 -0.01832 3.08427 R6 2.06291 0.00150 0.00100 0.00266 0.00366 2.06657 R7 2.05988 0.00273 0.00201 0.00475 0.00676 2.06664 R8 2.71869 0.00245 0.00821 -0.00664 0.00151 2.72020 R9 2.05701 0.00202 0.00063 0.00543 0.00606 2.06306 R10 2.04371 0.00668 0.00528 0.01398 0.01926 2.06297 R11 2.70242 0.00100 0.00790 -0.00884 -0.00102 2.70141 R12 2.06482 0.00033 0.00028 0.00045 0.00073 2.06555 R13 3.16598 -0.00119 -0.01426 -0.00519 -0.01942 3.14656 R14 2.89556 -0.00105 -0.00471 0.00658 0.00187 2.89743 R15 2.04334 0.00787 0.00724 0.01427 0.02150 2.06485 R16 2.06047 0.00259 0.00219 0.00412 0.00631 2.06678 R17 2.06521 0.00127 0.00064 0.00247 0.00311 2.06832 R18 2.06196 0.00203 0.00148 0.00348 0.00496 2.06692 R19 2.06448 0.00168 0.00195 0.00126 0.00321 2.06769 R20 2.06211 0.00146 0.00136 0.00180 0.00316 2.06528 A1 1.93046 -0.00008 0.00986 -0.00752 0.00306 1.93352 A2 1.89997 0.00032 -0.00442 0.01000 0.00540 1.90537 A3 1.93527 -0.00009 -0.00165 -0.00026 -0.00217 1.93310 A4 1.89508 0.00039 -0.00392 0.00890 0.00477 1.89985 A5 1.93315 -0.00021 -0.00133 -0.00072 -0.00230 1.93085 A6 1.86812 -0.00030 0.00093 -0.00997 -0.00888 1.85924 A7 1.90348 0.00014 0.00363 0.00472 0.00820 1.91168 A8 2.00284 -0.00141 -0.00984 0.00016 -0.00995 1.99290 A9 1.95001 0.00068 0.00161 -0.00499 -0.00315 1.94686 A10 1.80874 0.00166 0.00589 0.00983 0.01583 1.82457 A11 1.91235 -0.00144 -0.00225 -0.00998 -0.01221 1.90014 A12 1.88022 0.00037 0.00129 0.00061 0.00192 1.88214 A13 1.74044 0.00106 0.02141 -0.00081 0.02047 1.76091 A14 1.83976 0.00205 0.01177 0.03300 0.04489 1.88465 A15 1.86597 0.00042 -0.00797 0.01808 0.01004 1.87601 A16 1.99188 -0.00037 -0.00248 -0.00113 -0.00418 1.98770 A17 2.02198 -0.00174 -0.01085 -0.02612 -0.03710 1.98488 A18 1.97269 -0.00061 -0.00697 -0.01150 -0.01940 1.95329 A19 2.15672 0.00009 -0.00893 0.00590 -0.00207 2.15465 A20 2.05111 0.00008 0.00652 0.00151 0.00799 2.05911 A21 2.04147 -0.00005 0.00952 -0.00465 0.00476 2.04623 A22 1.65769 -0.00063 0.02836 -0.01700 0.01117 1.66886 A23 2.04624 0.00125 -0.00101 0.00951 0.00908 2.05532 A24 2.01337 -0.00173 -0.01884 -0.02139 -0.04028 1.97309 A25 1.90233 0.00158 0.00899 0.01476 0.02403 1.92636 A26 1.82191 -0.00063 -0.01285 0.02213 0.00889 1.83079 A27 1.97466 0.00014 0.00000 -0.00338 -0.00367 1.97099 A28 1.93711 0.00132 0.00179 0.01081 0.01259 1.94970 A29 1.96134 0.00060 0.00108 -0.00593 -0.00466 1.95669 A30 2.00454 -0.00170 -0.00955 -0.00047 -0.01032 1.99422 A31 1.91264 -0.00152 -0.00454 -0.00623 -0.01083 1.90181 A32 1.75367 0.00081 0.01076 0.00370 0.01453 1.76820 A33 1.88250 0.00043 0.00124 -0.00138 -0.00013 1.88236 A34 1.93253 -0.00072 0.00131 -0.00264 -0.00133 1.93120 A35 1.94907 -0.00006 0.00098 -0.00395 -0.00297 1.94610 A36 1.93218 -0.00153 -0.00175 -0.00525 -0.00702 1.92517 A37 1.89001 0.00043 -0.00045 0.00298 0.00253 1.89254 A38 1.87337 0.00113 0.00088 0.00417 0.00504 1.87841 A39 1.88413 0.00087 -0.00100 0.00536 0.00434 1.88847 D1 1.00954 -0.00151 -0.01297 -0.02322 -0.03632 0.97322 D2 3.02920 -0.00018 -0.00918 -0.00756 -0.01693 3.01228 D3 -1.10714 -0.00023 -0.01367 -0.01066 -0.02448 -1.13161 D4 3.09034 -0.00088 -0.01468 -0.01061 -0.02519 3.06515 D5 -1.17319 0.00044 -0.01088 0.00505 -0.00579 -1.17899 D6 0.97366 0.00039 -0.01538 0.00195 -0.01334 0.96031 D7 -1.14216 -0.00111 -0.01713 -0.01684 -0.03401 -1.17617 D8 0.87750 0.00021 -0.01334 -0.00118 -0.01462 0.86288 D9 3.02434 0.00016 -0.01783 -0.00428 -0.02217 3.00217 D10 -1.06434 0.00091 0.01941 0.00763 0.02721 -1.03713 D11 1.08430 0.00034 0.01560 0.00323 0.01901 1.10331 D12 -3.03831 0.00006 0.01062 -0.00396 0.00684 -3.03146 D13 3.13510 0.00033 0.02143 -0.00564 0.01573 -3.13236 D14 -0.99944 -0.00024 0.01762 -0.01004 0.00752 -0.99192 D15 1.16113 -0.00052 0.01264 -0.01724 -0.00464 1.15650 D16 1.08859 0.00058 0.02337 0.00153 0.02497 1.11357 D17 -3.04595 0.00002 0.01956 -0.00287 0.01677 -3.02918 D18 -0.88538 -0.00026 0.01458 -0.01006 0.00461 -0.88077 D19 -0.95691 0.00047 0.00860 0.01152 0.01974 -0.93717 D20 -3.02538 -0.00027 -0.00318 0.00170 -0.00158 -3.02696 D21 1.15426 -0.00082 0.00299 -0.01101 -0.00830 1.14596 D22 -3.09775 0.00112 0.01495 0.00336 0.01806 -3.07969 D23 1.11697 0.00038 0.00317 -0.00645 -0.00325 1.11371 D24 -0.98658 -0.00017 0.00934 -0.01917 -0.00997 -0.99655 D25 1.18254 0.00048 0.01149 0.00201 0.01329 1.19584 D26 -0.88593 -0.00025 -0.00030 -0.00780 -0.00802 -0.89395 D27 -2.98947 -0.00080 0.00588 -0.02052 -0.01474 -3.00421 D28 1.31219 -0.00009 -0.04141 0.01942 -0.02211 1.29009 D29 -1.54383 -0.00055 -0.07998 0.00884 -0.07127 -1.61509 D30 -3.01890 0.00273 -0.01626 0.05668 0.04006 -2.97885 D31 0.40826 0.00227 -0.05483 0.04610 -0.00911 0.39916 D32 -0.68210 -0.00052 -0.04011 0.00914 -0.03077 -0.71287 D33 2.74506 -0.00098 -0.07869 -0.00144 -0.07993 2.66514 D34 -1.30112 0.00104 0.04210 -0.02210 0.01994 -1.28118 D35 2.98625 -0.00084 0.01349 -0.03224 -0.01855 2.96771 D36 0.59256 -0.00043 0.03657 -0.01134 0.02552 0.61808 D37 1.55636 0.00152 0.08022 -0.01065 0.06926 1.62562 D38 -0.43946 -0.00037 0.05162 -0.02080 0.03078 -0.40868 D39 -2.83315 0.00004 0.07469 0.00010 0.07485 -2.75830 D40 1.01575 -0.00047 -0.01659 0.00756 -0.00838 1.00737 D41 -1.16068 -0.00107 -0.01597 0.01203 -0.00342 -1.16410 D42 -3.13955 -0.00139 -0.02071 0.01406 -0.00610 3.13753 D43 3.12863 0.00111 0.00031 0.01488 0.01499 -3.13956 D44 0.95220 0.00050 0.00093 0.01935 0.01996 0.97215 D45 -1.02667 0.00019 -0.00382 0.02137 0.01727 -1.00940 D46 -1.03998 0.00172 -0.00250 0.03074 0.02844 -1.01155 D47 3.06677 0.00112 -0.00188 0.03521 0.03340 3.10017 D48 1.08790 0.00080 -0.00662 0.03724 0.03071 1.11861 D49 -1.27262 0.00056 0.03596 -0.02073 0.01524 -1.25739 D50 0.83503 0.00058 0.03696 -0.02144 0.01553 0.85056 D51 2.93498 0.00060 0.03516 -0.02087 0.01430 2.94927 D52 -3.12769 -0.00030 -0.00532 -0.01399 -0.01936 3.13613 D53 -1.02004 -0.00029 -0.00432 -0.01469 -0.01907 -1.03911 D54 1.07991 -0.00027 -0.00612 -0.01412 -0.02030 1.05961 D55 1.13699 -0.00062 0.00488 -0.04879 -0.04385 1.09314 D56 -3.03854 -0.00061 0.00588 -0.04949 -0.04356 -3.08210 D57 -0.93859 -0.00059 0.00408 -0.04892 -0.04479 -0.98339 Item Value Threshold Converged? Maximum Force 0.007873 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.079723 0.001800 NO RMS Displacement 0.021444 0.001200 NO Predicted change in Energy=-9.613843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046055 -0.033877 0.021505 2 6 0 0.017642 0.043539 1.542979 3 6 0 1.576161 0.008751 2.026339 4 6 0 2.038423 -1.185197 1.368411 5 6 0 2.288635 -1.264022 -0.036834 6 6 0 0.685790 -1.268382 -0.487824 7 1 0 0.221115 -2.195253 -0.139748 8 1 0 0.769601 -1.323782 -1.577711 9 6 0 2.995746 -2.516867 -0.567164 10 1 0 4.050627 -2.515895 -0.278104 11 1 0 2.532816 -3.431216 -0.183921 12 1 0 2.951804 -2.543675 -1.658848 13 1 0 2.694651 -0.338286 -0.451674 14 1 0 1.991224 -2.126633 1.921770 15 1 0 1.589719 -0.053585 3.116200 16 1 0 2.052304 0.922051 1.664503 17 1 0 -0.378868 0.972909 1.961276 18 1 0 -0.516240 -0.788738 2.010190 19 1 0 -1.096141 -0.089185 -0.292893 20 1 0 0.367386 0.874135 -0.431154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524773 0.000000 3 C 2.579295 1.632124 0.000000 4 C 2.735826 2.371460 1.439467 0.000000 5 C 2.639591 3.059892 2.526708 1.429522 0.000000 6 C 1.522832 2.508330 2.957168 2.298291 1.665090 7 H 2.183788 2.808053 3.374272 2.568533 2.269894 8 H 2.210575 3.489085 3.926240 3.210724 2.164565 9 C 3.970432 4.458418 3.888473 2.536979 1.533256 10 H 4.799269 5.111948 4.219866 2.920742 2.174859 11 H 4.270210 4.624090 4.199263 2.774664 2.185861 12 H 4.255564 5.055163 4.689122 3.441514 2.169846 13 H 2.797862 3.360180 2.740803 2.112014 1.092670 14 H 3.484414 2.957728 2.177860 1.093040 2.160713 15 H 3.500469 2.226181 1.091726 2.129940 3.448951 16 H 2.831316 2.219549 1.091675 2.127994 2.780165 17 H 2.210677 1.093581 2.180820 3.294269 4.013961 18 H 2.178476 1.093619 2.239284 2.663712 3.504786 19 H 1.097536 2.151407 3.539721 3.713039 3.592008 20 H 1.095591 2.170117 2.872159 3.204941 2.901449 6 7 8 9 10 6 C 0.000000 7 H 1.093695 0.000000 8 H 1.094508 1.768625 0.000000 9 C 2.626958 2.825721 2.720365 0.000000 10 H 3.594774 3.845402 3.724949 1.093769 0.000000 11 H 2.860370 2.621739 3.081048 1.094173 1.774946 12 H 2.851751 3.144157 2.501346 1.092897 1.764834 13 H 2.214025 3.108697 2.438233 2.202319 2.571143 14 H 2.871741 2.718060 3.792532 2.712220 3.038438 15 H 3.909195 4.130498 4.931409 4.648853 4.862132 16 H 3.361230 4.040563 4.147414 4.206730 4.425662 17 H 3.486398 3.848575 4.372436 5.473533 6.066877 18 H 2.813362 2.672865 3.848726 4.686494 5.392182 19 H 2.145643 2.488803 2.579919 4.765754 5.690199 20 H 2.166788 3.086657 2.511416 4.292514 5.008193 11 12 13 14 15 11 H 0.000000 12 H 1.771635 0.000000 13 H 3.108713 2.527278 0.000000 14 H 2.535585 3.730611 3.053888 0.000000 15 H 4.815456 5.554899 3.745885 2.425984 0.000000 16 H 4.753788 4.885183 2.545440 3.060129 1.809219 17 H 5.698780 6.046903 4.121660 3.902058 2.502574 18 H 4.592772 5.344994 4.071056 2.843441 2.489733 19 H 4.934610 4.927089 3.802284 4.311351 4.340164 20 H 4.825584 4.457339 2.624224 4.144600 3.865033 16 17 18 19 20 16 H 0.000000 17 H 2.449746 0.000000 18 H 3.105433 1.767672 0.000000 19 H 3.842746 2.593029 2.475853 0.000000 20 H 2.689427 2.508061 3.083196 1.757558 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 1.189636 -1.231901 0.222554 2 6 0 1.911499 0.013544 -0.280151 3 6 0 1.127666 1.346577 0.241826 4 6 0 -0.207165 1.077516 -0.224968 5 6 0 -1.074604 0.115648 0.379923 6 6 0 -0.271426 -1.219803 -0.206592 7 1 0 -0.381255 -1.251342 -1.294301 8 1 0 -0.870677 -2.032958 0.214863 9 6 0 -2.541076 0.095558 -0.067217 10 1 0 -3.074476 0.968275 0.320313 11 1 0 -2.627811 0.093245 -1.157945 12 1 0 -3.042518 -0.796267 0.317005 13 1 0 -0.959593 0.058497 1.465019 14 1 0 -0.494559 1.462939 -1.206594 15 1 0 1.592877 2.216152 -0.226452 16 1 0 1.215427 1.373876 1.329625 17 1 0 2.929741 0.126299 0.102459 18 1 0 1.959597 0.036489 -1.372471 19 1 0 1.674766 -2.123130 -0.195711 20 1 0 1.271296 -1.314913 1.311939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5029240 2.1475345 1.6176290 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2033769000 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.47D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.002465 -0.000129 -0.003607 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.282608644 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0102 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 0.001690312 -0.000043354 0.000630641 2 6 0.002517321 0.001054266 0.001038731 3 6 -0.005064023 0.001061906 -0.000025158 4 6 0.003381421 -0.002706879 0.001280606 5 6 0.001832459 -0.003884201 -0.002586604 6 6 0.000766431 0.001310817 0.000867419 7 1 -0.000166386 -0.000593349 0.000157104 8 1 -0.000261645 0.000359319 -0.000306704 9 6 -0.000715589 0.001509476 0.000241194 10 1 0.000033556 0.000499357 0.000326418 11 1 -0.000115258 -0.000533669 0.000241256 12 1 -0.000441967 0.000318500 -0.000228974 13 1 -0.001085169 0.001654729 -0.000342273 14 1 -0.001854569 -0.000659607 -0.000164609 15 1 0.000432952 0.000307843 -0.000129888 16 1 -0.000246829 0.000874907 -0.000601514 17 1 -0.000401677 0.000316004 -0.000759111 18 1 -0.000109724 -0.000409330 0.000284261 19 1 -0.000558675 -0.000652875 0.000123429 20 1 0.000367058 0.000216139 -0.000046224 ------------------------------------------------------------------- Cartesian Forces: Max 0.005064023 RMS 0.001311586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003540573 RMS 0.000705084 Search for a local minimum. Step number 10 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 8 9 10 DE= -8.98D-04 DEPred=-9.61D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 3.3941D+00 7.2243D-01 Trust test= 9.34D-01 RLast= 2.41D-01 DXMaxT set to 2.02D+00 ITU= 1 0 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00392 0.00503 0.00579 0.01603 Eigenvalues --- 0.02364 0.02463 0.03291 0.03965 0.04182 Eigenvalues --- 0.04238 0.04696 0.04915 0.05441 0.05504 Eigenvalues --- 0.05593 0.06248 0.06334 0.06697 0.06916 Eigenvalues --- 0.07308 0.07903 0.07994 0.08217 0.09074 Eigenvalues --- 0.11757 0.12149 0.13822 0.15536 0.15956 Eigenvalues --- 0.16001 0.16240 0.16825 0.19472 0.21652 Eigenvalues --- 0.26418 0.26793 0.27307 0.28507 0.28746 Eigenvalues --- 0.31325 0.31747 0.31879 0.31939 0.31948 Eigenvalues --- 0.31971 0.31996 0.32019 0.32083 0.32142 Eigenvalues --- 0.32164 0.32479 0.34807 0.35438 RFO step: Lambda=-6.35071684D-04 EMin= 2.83931230D-03 Quartic linear search produced a step of 0.01127. Iteration 1 RMS(Cart)= 0.02959066 RMS(Int)= 0.00068061 Iteration 2 RMS(Cart)= 0.00097012 RMS(Int)= 0.00018782 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00018782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88140 -0.00105 0.00013 -0.00153 -0.00124 2.88017 R2 2.87773 -0.00067 0.00015 -0.00104 -0.00070 2.87703 R3 2.07404 0.00053 0.00002 0.00532 0.00534 2.07938 R4 2.07037 0.00034 0.00006 0.00397 0.00403 2.07440 R5 3.08427 -0.00312 -0.00021 -0.00850 -0.00860 3.07567 R6 2.06657 0.00012 0.00004 0.00328 0.00333 2.06989 R7 2.06664 0.00049 0.00008 0.00521 0.00528 2.07192 R8 2.72020 0.00354 0.00002 0.01620 0.01599 2.73619 R9 2.06306 -0.00014 0.00007 0.00283 0.00290 2.06596 R10 2.06297 0.00082 0.00022 0.00639 0.00661 2.06957 R11 2.70141 0.00200 -0.00001 0.00569 0.00554 2.70694 R12 2.06555 0.00056 0.00001 -0.00022 -0.00021 2.06533 R13 3.14656 -0.00112 -0.00022 0.00590 0.00557 3.15213 R14 2.89743 -0.00224 0.00002 -0.01232 -0.01230 2.88514 R15 2.06485 0.00113 0.00024 0.00899 0.00924 2.07408 R16 2.06678 0.00062 0.00007 0.00528 0.00535 2.07213 R17 2.06832 0.00027 0.00004 0.00338 0.00342 2.07174 R18 2.06692 0.00012 0.00006 0.00362 0.00367 2.07060 R19 2.06769 0.00058 0.00004 0.00465 0.00468 2.07237 R20 2.06528 0.00024 0.00004 0.00341 0.00345 2.06872 A1 1.93352 0.00154 0.00003 0.01030 0.01002 1.94354 A2 1.90537 -0.00056 0.00006 -0.00227 -0.00207 1.90330 A3 1.93310 -0.00042 -0.00002 -0.00285 -0.00282 1.93028 A4 1.89985 -0.00059 0.00005 -0.00364 -0.00356 1.89628 A5 1.93085 -0.00053 -0.00003 -0.00379 -0.00366 1.92719 A6 1.85924 0.00050 -0.00010 0.00184 0.00167 1.86092 A7 1.91168 -0.00058 0.00009 -0.00569 -0.00578 1.90590 A8 1.99290 -0.00049 -0.00011 -0.01190 -0.01180 1.98109 A9 1.94686 0.00034 -0.00004 0.00428 0.00415 1.95100 A10 1.82457 0.00082 0.00018 0.00914 0.00927 1.83384 A11 1.90014 -0.00009 -0.00014 -0.00174 -0.00175 1.89839 A12 1.88214 0.00004 0.00002 0.00649 0.00648 1.88863 A13 1.76091 0.00084 0.00023 -0.01148 -0.01184 1.74907 A14 1.88465 -0.00019 0.00051 0.00690 0.00758 1.89223 A15 1.87601 -0.00051 0.00011 -0.00095 -0.00069 1.87532 A16 1.98770 -0.00007 -0.00005 -0.00002 0.00024 1.98795 A17 1.98488 -0.00015 -0.00042 0.00268 0.00223 1.98711 A18 1.95329 0.00010 -0.00022 0.00184 0.00151 1.95480 A19 2.15465 -0.00156 -0.00002 -0.01999 -0.02085 2.13380 A20 2.05911 0.00058 0.00009 0.00897 0.00943 2.06854 A21 2.04623 0.00083 0.00005 0.01100 0.01148 2.05771 A22 1.66886 -0.00049 0.00013 -0.03534 -0.03574 1.63312 A23 2.05532 0.00039 0.00010 0.01555 0.01567 2.07100 A24 1.97309 -0.00018 -0.00045 0.00009 -0.00098 1.97212 A25 1.92636 0.00059 0.00027 0.00331 0.00418 1.93054 A26 1.83079 -0.00079 0.00010 -0.01040 -0.01048 1.82032 A27 1.97099 0.00026 -0.00004 0.01507 0.01478 1.98576 A28 1.94970 0.00011 0.00014 0.00203 0.00180 1.95150 A29 1.95669 0.00036 -0.00005 0.00629 0.00628 1.96297 A30 1.99422 -0.00063 -0.00012 -0.01030 -0.01028 1.98394 A31 1.90181 -0.00015 -0.00012 -0.00039 -0.00045 1.90136 A32 1.76820 0.00021 0.00016 -0.00263 -0.00233 1.76588 A33 1.88236 0.00007 -0.00000 0.00442 0.00438 1.88674 A34 1.93120 -0.00077 -0.00002 -0.00643 -0.00645 1.92474 A35 1.94610 0.00040 -0.00003 0.00519 0.00516 1.95126 A36 1.92517 -0.00061 -0.00008 -0.00519 -0.00528 1.91989 A37 1.89254 0.00022 0.00003 -0.00041 -0.00037 1.89217 A38 1.87841 0.00063 0.00006 0.00406 0.00409 1.88250 A39 1.88847 0.00017 0.00005 0.00303 0.00308 1.89156 D1 0.97322 -0.00018 -0.00041 -0.02109 -0.02144 0.95178 D2 3.01228 0.00015 -0.00019 -0.02088 -0.02099 2.99129 D3 -1.13161 0.00010 -0.00028 -0.01787 -0.01805 -1.14966 D4 3.06515 -0.00032 -0.00028 -0.02067 -0.02096 3.04418 D5 -1.17899 0.00001 -0.00007 -0.02045 -0.02051 -1.19949 D6 0.96031 -0.00004 -0.00015 -0.01744 -0.01757 0.94274 D7 -1.17617 -0.00029 -0.00038 -0.02146 -0.02180 -1.19798 D8 0.86288 0.00004 -0.00016 -0.02124 -0.02135 0.84153 D9 3.00217 -0.00001 -0.00025 -0.01824 -0.01841 2.98376 D10 -1.03713 -0.00019 0.00031 0.00246 0.00286 -1.03427 D11 1.10331 -0.00003 0.00021 0.00806 0.00826 1.11157 D12 -3.03146 -0.00013 0.00008 0.01103 0.01114 -3.02032 D13 -3.13236 -0.00006 0.00018 0.00125 0.00154 -3.13081 D14 -0.99192 0.00010 0.00008 0.00685 0.00694 -0.98498 D15 1.15650 -0.00001 -0.00005 0.00982 0.00982 1.16632 D16 1.11357 -0.00001 0.00028 0.00336 0.00369 1.11726 D17 -3.02918 0.00014 0.00019 0.00895 0.00909 -3.02010 D18 -0.88077 0.00004 0.00005 0.01192 0.01197 -0.86880 D19 -0.93717 0.00000 0.00022 0.00177 0.00229 -0.93489 D20 -3.02696 -0.00025 -0.00002 0.00453 0.00470 -3.02226 D21 1.14596 0.00002 -0.00009 -0.00099 -0.00100 1.14497 D22 -3.07969 0.00042 0.00020 0.01359 0.01399 -3.06569 D23 1.11371 0.00016 -0.00004 0.01636 0.01641 1.13012 D24 -0.99655 0.00044 -0.00011 0.01083 0.01071 -0.98584 D25 1.19584 0.00001 0.00015 0.00237 0.00268 1.19851 D26 -0.89395 -0.00025 -0.00009 0.00513 0.00509 -0.88886 D27 -3.00421 0.00003 -0.00017 -0.00039 -0.00061 -3.00482 D28 1.29009 -0.00002 -0.00025 0.06099 0.06059 1.35068 D29 -1.61509 0.00062 -0.00080 0.05939 0.05860 -1.55649 D30 -2.97885 0.00022 0.00045 0.06240 0.06271 -2.91614 D31 0.39916 0.00086 -0.00010 0.06080 0.06072 0.45988 D32 -0.71287 0.00016 -0.00035 0.06756 0.06724 -0.64563 D33 2.66514 0.00079 -0.00090 0.06596 0.06525 2.73038 D34 -1.28118 0.00078 0.00022 -0.06075 -0.06022 -1.34140 D35 2.96771 0.00025 -0.00021 -0.04795 -0.04794 2.91976 D36 0.61808 -0.00038 0.00029 -0.08939 -0.08896 0.52912 D37 1.62562 0.00012 0.00078 -0.05938 -0.05846 1.56715 D38 -0.40868 -0.00042 0.00035 -0.04658 -0.04619 -0.45487 D39 -2.75830 -0.00105 0.00084 -0.08802 -0.08721 -2.84551 D40 1.00737 0.00018 -0.00009 0.02280 0.02254 1.02992 D41 -1.16410 -0.00026 -0.00004 0.01364 0.01357 -1.15052 D42 3.13753 -0.00038 -0.00007 0.01006 0.00991 -3.13574 D43 -3.13956 0.00057 0.00017 0.02369 0.02381 -3.11575 D44 0.97215 0.00014 0.00022 0.01453 0.01484 0.98699 D45 -1.00940 0.00001 0.00019 0.01094 0.01118 -0.99822 D46 -1.01155 0.00072 0.00032 0.03727 0.03744 -0.97411 D47 3.10017 0.00029 0.00038 0.02811 0.02847 3.12864 D48 1.11861 0.00016 0.00035 0.02453 0.02481 1.14342 D49 -1.25739 -0.00025 0.00017 -0.05150 -0.05155 -1.30893 D50 0.85056 -0.00023 0.00018 -0.05293 -0.05297 0.79758 D51 2.94927 -0.00016 0.00016 -0.04918 -0.04925 2.90002 D52 3.13613 -0.00024 -0.00022 -0.01787 -0.01793 3.11821 D53 -1.03911 -0.00023 -0.00021 -0.01930 -0.01935 -1.05846 D54 1.05961 -0.00016 -0.00023 -0.01555 -0.01563 1.04398 D55 1.09314 0.00019 -0.00049 -0.01655 -0.01697 1.07617 D56 -3.08210 0.00021 -0.00049 -0.01797 -0.01840 -3.10050 D57 -0.98339 0.00028 -0.00050 -0.01423 -0.01468 -0.99806 Item Value Threshold Converged? Maximum Force 0.003541 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.196838 0.001800 NO RMS Displacement 0.029708 0.001200 NO Predicted change in Energy=-3.370663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042060 -0.043584 0.028893 2 6 0 0.022099 0.060099 1.548128 3 6 0 1.577814 0.004763 2.023185 4 6 0 2.001983 -1.216687 1.371541 5 6 0 2.297165 -1.273280 -0.029025 6 6 0 0.689536 -1.280497 -0.473803 7 1 0 0.227714 -2.211561 -0.124220 8 1 0 0.771414 -1.329988 -1.565937 9 6 0 3.012097 -2.505785 -0.577445 10 1 0 4.072481 -2.483545 -0.302352 11 1 0 2.574100 -3.435061 -0.193716 12 1 0 2.948982 -2.519976 -1.670253 13 1 0 2.683515 -0.325107 -0.424415 14 1 0 1.887062 -2.161639 1.908522 15 1 0 1.604019 -0.043581 3.115060 16 1 0 2.070258 0.904976 1.640411 17 1 0 -0.361110 1.009332 1.937845 18 1 0 -0.524715 -0.755965 2.035116 19 1 0 -1.095503 -0.106967 -0.282618 20 1 0 0.369488 0.860844 -0.437622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524119 0.000000 3 C 2.569733 1.627572 0.000000 4 C 2.712376 2.362479 1.447930 0.000000 5 C 2.643383 3.072659 2.522385 1.432452 0.000000 6 C 1.522461 2.516122 2.945485 2.265366 1.668038 7 H 2.190056 2.828332 3.368414 2.524898 2.274217 8 H 2.204554 3.491592 3.913265 3.186835 2.166387 9 C 3.969628 4.476819 3.888869 2.545712 1.526749 10 H 4.795057 5.128351 4.221748 2.948526 2.165917 11 H 4.289051 4.665069 4.211844 2.774623 2.185662 12 H 4.238625 5.057806 4.679305 3.442075 2.161654 13 H 2.777319 3.335033 2.705945 2.117749 1.097557 14 H 3.426466 2.923027 2.191365 1.092927 2.170588 15 H 3.497713 2.229012 1.093258 2.138787 3.446429 16 H 2.821106 2.217496 1.095171 2.139721 2.753779 17 H 2.203298 1.095341 2.185376 3.295462 4.018123 18 H 2.182973 1.096414 2.235952 2.652697 3.534303 19 H 1.100363 2.151412 3.532115 3.682681 3.596496 20 H 1.097725 2.169119 2.872020 3.202226 2.904716 6 7 8 9 10 6 C 0.000000 7 H 1.096526 0.000000 8 H 1.096317 1.775199 0.000000 9 C 2.627996 2.836330 2.716666 0.000000 10 H 3.594584 3.858489 3.718115 1.095712 0.000000 11 H 2.876140 2.647132 3.092572 1.096651 1.778294 12 H 2.841285 3.144939 2.483698 1.094721 1.770517 13 H 2.211597 3.111235 2.443151 2.210598 2.569626 14 H 2.808194 2.624494 3.742751 2.750304 3.125323 15 H 3.904635 4.133677 4.925425 4.656149 4.870875 16 H 3.339548 4.027616 4.118583 4.176031 4.389224 17 H 3.487580 3.869493 4.362513 5.482814 6.072511 18 H 2.836232 2.710653 3.870018 4.732482 5.438979 19 H 2.144781 2.491045 2.574503 4.765881 5.688283 20 H 2.165429 3.091601 2.496875 4.282187 4.991532 11 12 13 14 15 11 H 0.000000 12 H 1.777099 0.000000 13 H 3.120419 2.537723 0.000000 14 H 2.552064 3.750162 3.074050 0.000000 15 H 4.836444 5.553438 3.711125 2.453979 0.000000 16 H 4.738544 4.843856 2.480462 3.083759 1.814312 17 H 5.736866 6.035817 4.078080 3.887183 2.521149 18 H 4.663465 5.376622 4.065424 2.794390 2.491040 19 H 4.954805 4.909786 3.787963 4.233020 4.340006 20 H 4.834729 4.427540 2.600264 4.116167 3.868282 16 17 18 19 20 16 H 0.000000 17 H 2.451715 0.000000 18 H 3.106188 1.775529 0.000000 19 H 3.839806 2.591507 2.473638 0.000000 20 H 2.685664 2.489712 3.086763 1.762635 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 1.183304 -1.227603 0.220389 2 6 0 1.923179 0.015749 -0.258777 3 6 0 1.125622 1.341346 0.246878 4 6 0 -0.198182 1.055504 -0.265309 5 6 0 -1.081452 0.126870 0.374530 6 6 0 -0.274876 -1.208046 -0.216896 7 1 0 -0.385790 -1.236637 -1.307423 8 1 0 -0.872730 -2.022982 0.207794 9 6 0 -2.547941 0.100182 -0.049334 10 1 0 -3.077898 0.966654 0.361709 11 1 0 -2.656772 0.113209 -1.140494 12 1 0 -3.032449 -0.803079 0.335095 13 1 0 -0.933773 0.073503 1.460796 14 1 0 -0.449425 1.386898 -1.276023 15 1 0 1.594896 2.219776 -0.204073 16 1 0 1.182556 1.361656 1.340380 17 1 0 2.930884 0.112832 0.159406 18 1 0 2.001421 0.046673 -1.351959 19 1 0 1.666505 -2.119638 -0.205742 20 1 0 1.254657 -1.322886 1.311641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509124 2.1365662 1.6203173 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.3228111331 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.47D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000895 0.001018 0.000874 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.282662499 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0103 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 -0.001447780 0.000857442 -0.001279677 2 6 0.001800227 0.000817091 0.002642329 3 6 -0.004872862 -0.001787343 -0.001914262 4 6 0.007061023 0.004293649 -0.001310880 5 6 -0.000926996 0.000408718 0.001584875 6 6 -0.000974840 -0.000191812 0.000895851 7 1 -0.000127592 0.001126667 -0.001097936 8 1 0.000154690 -0.000464963 0.000756460 9 6 0.000453467 -0.000669664 -0.000924638 10 1 -0.001122832 0.000116531 -0.000266224 11 1 0.000401018 0.000931909 -0.000437097 12 1 0.000158472 -0.000310686 0.000927598 13 1 -0.000357199 -0.002393637 0.001096060 14 1 -0.000836994 -0.000146760 -0.000223657 15 1 -0.000278214 0.000132889 -0.000939599 16 1 -0.000100784 -0.002003987 0.000790971 17 1 -0.000167820 -0.001136872 -0.000250375 18 1 0.000136035 0.001334694 -0.000705328 19 1 0.001323368 0.000003484 0.000235181 20 1 -0.000274386 -0.000917350 0.000420348 ------------------------------------------------------------------- Cartesian Forces: Max 0.007061023 RMS 0.001579578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002653090 RMS 0.000732406 Search for a local minimum. Step number 11 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 9 10 11 DE= -5.39D-05 DEPred=-3.37D-04 R= 1.60D-01 Trust test= 1.60D-01 RLast= 2.72D-01 DXMaxT set to 2.02D+00 ITU= 0 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00276 0.00494 0.00514 0.00827 0.01655 Eigenvalues --- 0.02310 0.02438 0.03281 0.03453 0.04110 Eigenvalues --- 0.04209 0.04715 0.04959 0.05432 0.05502 Eigenvalues --- 0.05644 0.05873 0.06272 0.06774 0.06963 Eigenvalues --- 0.07184 0.07861 0.08085 0.08226 0.08978 Eigenvalues --- 0.11485 0.12104 0.14084 0.15454 0.15840 Eigenvalues --- 0.15984 0.16072 0.16835 0.19511 0.21439 Eigenvalues --- 0.25581 0.26881 0.28214 0.28533 0.29086 Eigenvalues --- 0.31594 0.31814 0.31884 0.31941 0.31959 Eigenvalues --- 0.31979 0.32015 0.32029 0.32090 0.32144 Eigenvalues --- 0.32196 0.32571 0.34800 0.40153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-6.17481177D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65061 0.34939 Iteration 1 RMS(Cart)= 0.01593537 RMS(Int)= 0.00026318 Iteration 2 RMS(Cart)= 0.00034743 RMS(Int)= 0.00012220 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88017 0.00030 0.00043 -0.00006 0.00044 2.88061 R2 2.87703 0.00017 0.00024 0.00029 0.00053 2.87756 R3 2.07938 -0.00133 -0.00187 -0.00201 -0.00388 2.07550 R4 2.07440 -0.00104 -0.00141 -0.00021 -0.00162 2.07278 R5 3.07567 -0.00202 0.00301 -0.01932 -0.01637 3.05930 R6 2.06989 -0.00102 -0.00116 -0.00174 -0.00290 2.06699 R7 2.07192 -0.00137 -0.00185 -0.00027 -0.00212 2.06980 R8 2.73619 -0.00166 -0.00559 0.00833 0.00276 2.73895 R9 2.06596 -0.00095 -0.00101 -0.00104 -0.00205 2.06391 R10 2.06957 -0.00197 -0.00231 0.00476 0.00245 2.07203 R11 2.70694 -0.00265 -0.00193 -0.00006 -0.00208 2.70486 R12 2.06533 0.00010 0.00007 0.00186 0.00194 2.06727 R13 3.15213 0.00119 -0.00195 -0.00721 -0.00910 3.14304 R14 2.88514 0.00015 0.00430 -0.00475 -0.00045 2.88469 R15 2.07408 -0.00259 -0.00323 0.00514 0.00191 2.07600 R16 2.07213 -0.00125 -0.00187 0.00020 -0.00167 2.07046 R17 2.07174 -0.00072 -0.00119 -0.00089 -0.00208 2.06966 R18 2.07060 -0.00115 -0.00128 -0.00146 -0.00274 2.06786 R19 2.07237 -0.00110 -0.00164 -0.00064 -0.00228 2.07009 R20 2.06872 -0.00093 -0.00120 -0.00120 -0.00241 2.06631 A1 1.94354 -0.00054 -0.00350 0.00085 -0.00284 1.94070 A2 1.90330 0.00020 0.00072 0.00207 0.00280 1.90610 A3 1.93028 0.00025 0.00098 -0.00062 0.00046 1.93074 A4 1.89628 0.00012 0.00124 -0.00068 0.00063 1.89692 A5 1.92719 0.00005 0.00128 -0.00217 -0.00086 1.92634 A6 1.86092 -0.00006 -0.00059 0.00060 -0.00001 1.86091 A7 1.90590 -0.00068 0.00202 -0.00271 -0.00077 1.90514 A8 1.98109 0.00029 0.00412 -0.00555 -0.00142 1.97968 A9 1.95100 -0.00015 -0.00145 -0.00003 -0.00148 1.94952 A10 1.83384 0.00045 -0.00324 0.01249 0.00931 1.84315 A11 1.89839 0.00050 0.00061 -0.00297 -0.00235 1.89604 A12 1.88863 -0.00036 -0.00227 -0.00050 -0.00278 1.88585 A13 1.74907 0.00196 0.00414 0.02902 0.03295 1.78202 A14 1.89223 -0.00073 -0.00265 0.01511 0.01233 1.90456 A15 1.87532 -0.00004 0.00024 -0.00293 -0.00247 1.87284 A16 1.98795 -0.00012 -0.00008 0.00084 0.00015 1.98810 A17 1.98711 -0.00112 -0.00078 -0.02198 -0.02287 1.96424 A18 1.95480 0.00023 -0.00053 -0.01306 -0.01374 1.94106 A19 2.13380 0.00102 0.00729 0.00639 0.01316 2.14696 A20 2.06854 -0.00072 -0.00329 -0.00658 -0.00988 2.05866 A21 2.05771 -0.00057 -0.00401 -0.00717 -0.01123 2.04648 A22 1.63312 -0.00011 0.01249 0.00525 0.01754 1.65066 A23 2.07100 0.00031 -0.00548 0.01328 0.00780 2.07879 A24 1.97212 -0.00014 0.00034 -0.01948 -0.01900 1.95312 A25 1.93054 0.00039 -0.00146 0.00936 0.00761 1.93815 A26 1.82032 -0.00025 0.00366 -0.00900 -0.00510 1.81522 A27 1.98576 -0.00020 -0.00516 0.00051 -0.00463 1.98114 A28 1.95150 0.00011 -0.00063 0.00710 0.00655 1.95805 A29 1.96297 -0.00033 -0.00219 0.00119 -0.00114 1.96182 A30 1.98394 0.00030 0.00359 -0.00612 -0.00246 1.98148 A31 1.90136 0.00070 0.00016 0.00045 0.00063 1.90200 A32 1.76588 -0.00052 0.00081 0.00100 0.00174 1.76762 A33 1.88674 -0.00024 -0.00153 -0.00374 -0.00527 1.88148 A34 1.92474 -0.00026 0.00225 -0.00556 -0.00331 1.92144 A35 1.95126 -0.00005 -0.00180 0.00028 -0.00152 1.94974 A36 1.91989 0.00051 0.00184 -0.00262 -0.00077 1.91912 A37 1.89217 0.00011 0.00013 0.00232 0.00244 1.89461 A38 1.88250 -0.00009 -0.00143 0.00412 0.00269 1.88520 A39 1.89156 -0.00022 -0.00108 0.00180 0.00071 1.89227 D1 0.95178 -0.00013 0.00749 -0.01026 -0.00277 0.94901 D2 2.99129 0.00015 0.00733 0.00017 0.00750 2.99879 D3 -1.14966 -0.00021 0.00631 -0.00471 0.00162 -1.14805 D4 3.04418 -0.00019 0.00732 -0.00923 -0.00194 3.04225 D5 -1.19949 0.00010 0.00717 0.00120 0.00833 -1.19117 D6 0.94274 -0.00027 0.00614 -0.00368 0.00245 0.94519 D7 -1.19798 0.00000 0.00762 -0.00762 -0.00001 -1.19799 D8 0.84153 0.00029 0.00746 0.00281 0.01026 0.85179 D9 2.98376 -0.00008 0.00643 -0.00207 0.00438 2.98814 D10 -1.03427 -0.00044 -0.00100 -0.00868 -0.00976 -1.04403 D11 1.11157 0.00032 -0.00289 -0.00187 -0.00483 1.10673 D12 -3.02032 -0.00004 -0.00389 -0.01074 -0.01470 -3.03502 D13 -3.13081 -0.00044 -0.00054 -0.01134 -0.01188 3.14049 D14 -0.98498 0.00032 -0.00242 -0.00452 -0.00696 -0.99194 D15 1.16632 -0.00004 -0.00343 -0.01339 -0.01682 1.14949 D16 1.11726 -0.00046 -0.00129 -0.01043 -0.01176 1.10550 D17 -3.02010 0.00029 -0.00317 -0.00362 -0.00683 -3.02692 D18 -0.86880 -0.00006 -0.00418 -0.01248 -0.01670 -0.88549 D19 -0.93489 0.00058 -0.00080 0.01936 0.01874 -0.91614 D20 -3.02226 0.00005 -0.00164 -0.00166 -0.00344 -3.02569 D21 1.14497 0.00021 0.00035 0.00708 0.00748 1.15245 D22 -3.06569 0.00034 -0.00489 0.02015 0.01541 -3.05028 D23 1.13012 -0.00019 -0.00573 -0.00087 -0.00677 1.12335 D24 -0.98584 -0.00003 -0.00374 0.00788 0.00415 -0.98169 D25 1.19851 0.00029 -0.00094 0.01578 0.01499 1.21350 D26 -0.88886 -0.00024 -0.00178 -0.00524 -0.00719 -0.89605 D27 -3.00482 -0.00008 0.00021 0.00350 0.00373 -3.00109 D28 1.35068 -0.00082 -0.02117 -0.03916 -0.06060 1.29008 D29 -1.55649 0.00061 -0.02048 -0.00140 -0.02214 -1.57863 D30 -2.91614 -0.00059 -0.02191 -0.00441 -0.02642 -2.94255 D31 0.45988 0.00085 -0.02122 0.03335 0.01204 0.47192 D32 -0.64563 -0.00144 -0.02349 -0.04345 -0.06678 -0.71241 D33 2.73038 -0.00001 -0.02280 -0.00570 -0.02832 2.70206 D34 -1.34140 0.00173 0.02104 0.03863 0.05970 -1.28170 D35 2.91976 0.00123 0.01675 0.01973 0.03639 2.95615 D36 0.52912 0.00137 0.03108 0.02731 0.05822 0.58734 D37 1.56715 0.00028 0.02043 0.00116 0.02163 1.58879 D38 -0.45487 -0.00022 0.01614 -0.01774 -0.00167 -0.45655 D39 -2.84551 -0.00008 0.03047 -0.01016 0.02015 -2.82536 D40 1.02992 -0.00016 -0.00788 0.00279 -0.00537 1.02455 D41 -1.15052 -0.00032 -0.00474 -0.00402 -0.00896 -1.15949 D42 -3.13574 -0.00006 -0.00346 -0.00046 -0.00410 -3.13985 D43 -3.11575 0.00026 -0.00832 0.02305 0.01467 -3.10108 D44 0.98699 0.00009 -0.00519 0.01625 0.01108 0.99807 D45 -0.99822 0.00035 -0.00391 0.01981 0.01594 -0.98229 D46 -0.97411 0.00008 -0.01308 0.02327 0.01012 -0.96398 D47 3.12864 -0.00009 -0.00995 0.01647 0.00653 3.13517 D48 1.14342 0.00017 -0.00867 0.02003 0.01139 1.15481 D49 -1.30893 0.00016 0.01801 -0.01301 0.00504 -1.30389 D50 0.79758 0.00009 0.01851 -0.01369 0.00486 0.80245 D51 2.90002 0.00012 0.01721 -0.01301 0.00424 2.90426 D52 3.11821 -0.00013 0.00626 -0.03336 -0.02709 3.09112 D53 -1.05846 -0.00021 0.00676 -0.03404 -0.02727 -1.08573 D54 1.04398 -0.00018 0.00546 -0.03336 -0.02789 1.01609 D55 1.07617 0.00005 0.00593 -0.02869 -0.02281 1.05335 D56 -3.10050 -0.00003 0.00643 -0.02937 -0.02299 -3.12349 D57 -0.99806 0.00001 0.00513 -0.02869 -0.02361 -1.02168 Item Value Threshold Converged? Maximum Force 0.002653 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.089970 0.001800 NO RMS Displacement 0.015855 0.001200 NO Predicted change in Energy=-3.199848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038456 -0.036594 0.025841 2 6 0 0.014841 0.065545 1.545834 3 6 0 1.558331 -0.004378 2.029176 4 6 0 2.026843 -1.210632 1.376356 5 6 0 2.293746 -1.283942 -0.027976 6 6 0 0.689870 -1.279219 -0.468286 7 1 0 0.221272 -2.205242 -0.117109 8 1 0 0.767117 -1.335915 -1.559301 9 6 0 3.011405 -2.510991 -0.584346 10 1 0 4.074812 -2.472325 -0.329236 11 1 0 2.591173 -3.441206 -0.186720 12 1 0 2.925651 -2.531270 -1.674236 13 1 0 2.680349 -0.334057 -0.421820 14 1 0 1.934672 -2.156141 1.918803 15 1 0 1.589959 -0.050525 3.119916 16 1 0 2.058288 0.897106 1.655528 17 1 0 -0.371714 1.013166 1.931835 18 1 0 -0.539486 -0.747943 2.026068 19 1 0 -1.087056 -0.091991 -0.296107 20 1 0 0.384723 0.863346 -0.436924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524353 0.000000 3 C 2.562053 1.618910 0.000000 4 C 2.732713 2.388620 1.449388 0.000000 5 C 2.645362 3.080812 2.531796 1.431349 0.000000 6 C 1.522740 2.514106 2.935431 2.279234 1.663224 7 H 2.188819 2.822138 3.352322 2.545540 2.269776 8 H 2.202240 3.488821 3.908475 3.196981 2.162927 9 C 3.974497 4.489499 3.901926 2.550421 1.526510 10 H 4.793520 5.141987 4.240937 2.948743 2.162223 11 H 4.307147 4.683645 4.217670 2.781570 2.183449 12 H 4.230792 5.058173 4.687217 3.443552 2.159931 13 H 2.771423 3.337106 2.715694 2.104493 1.098570 14 H 3.459628 2.959856 2.187213 1.093953 2.163242 15 H 3.496459 2.229844 1.092174 2.139327 3.453384 16 H 2.814961 2.208891 1.096469 2.126378 2.765248 17 H 2.201334 1.093805 2.184020 3.317667 4.027685 18 H 2.181275 1.095293 2.225698 2.687425 3.540282 19 H 1.098309 2.152148 3.523164 3.707407 3.594783 20 H 1.096869 2.169016 2.865650 3.207168 2.902146 6 7 8 9 10 6 C 0.000000 7 H 1.095640 0.000000 8 H 1.095215 1.770196 0.000000 9 C 2.630638 2.845459 2.714437 0.000000 10 H 3.591750 3.868604 3.707470 1.094262 0.000000 11 H 2.892822 2.673739 3.105383 1.095446 1.777702 12 H 2.832078 3.137611 2.470091 1.093446 1.770048 13 H 2.203973 3.105035 2.440910 2.207953 2.554465 14 H 2.831381 2.661407 3.759411 2.747914 3.119912 15 H 3.898081 4.122431 4.921826 4.668615 4.892470 16 H 3.334597 4.017639 4.121726 4.188149 4.399855 17 H 3.484619 3.861082 4.359261 5.495121 6.085449 18 H 2.831143 2.701051 3.861062 4.746728 5.460100 19 H 2.143974 2.491906 2.565339 4.767812 5.684362 20 H 2.164412 3.089535 2.498540 4.278708 4.975444 11 12 13 14 15 11 H 0.000000 12 H 1.775546 0.000000 13 H 3.117307 2.540958 0.000000 14 H 2.552570 3.746024 3.058520 0.000000 15 H 4.840763 5.560761 3.716616 2.448493 0.000000 16 H 4.743289 4.857305 2.493611 3.067069 1.806037 17 H 5.753990 6.036506 4.082866 3.919707 2.528069 18 H 4.685202 5.373982 4.065808 2.848857 2.493477 19 H 4.975799 4.893990 3.777266 4.277545 4.340201 20 H 4.843572 4.417089 2.589189 4.131476 3.865082 16 17 18 19 20 16 H 0.000000 17 H 2.448413 0.000000 18 H 3.097081 1.771591 0.000000 19 H 3.831498 2.587820 2.474390 0.000000 20 H 2.679611 2.491117 3.084922 1.760293 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 1.185482 -1.227555 0.222434 2 6 0 1.929845 0.013198 -0.257260 3 6 0 1.133599 1.333940 0.235184 4 6 0 -0.209539 1.075445 -0.244279 5 6 0 -1.085328 0.121807 0.365908 6 6 0 -0.270322 -1.202882 -0.223395 7 1 0 -0.373605 -1.228653 -1.313852 8 1 0 -0.867859 -2.022875 0.188985 9 6 0 -2.554133 0.090928 -0.048688 10 1 0 -3.086271 0.940883 0.389279 11 1 0 -2.668850 0.131341 -1.137360 12 1 0 -3.025254 -0.826534 0.314540 13 1 0 -0.935420 0.064357 1.452685 14 1 0 -0.473940 1.429967 -1.244848 15 1 0 1.598889 2.217763 -0.206638 16 1 0 1.191357 1.360434 1.329810 17 1 0 2.937027 0.104361 0.159493 18 1 0 2.010669 0.040072 -1.349235 19 1 0 1.666500 -2.121898 -0.195962 20 1 0 1.249131 -1.318505 1.313672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5592470 2.1284495 1.6129313 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1615145562 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.51D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.002146 -0.000183 -0.000570 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.282865655 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0103 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 0.000796040 0.000020046 -0.000227589 2 6 0.001336024 -0.000760554 0.001552096 3 6 0.001155607 0.002780178 -0.003296936 4 6 -0.001570607 -0.002438142 0.000301823 5 6 0.002850643 0.005901923 0.000357600 6 6 -0.002285550 -0.000494086 0.000917629 7 1 -0.000234694 0.000614806 -0.000402846 8 1 0.000645729 -0.000288663 0.000031276 9 6 -0.000569507 0.000055774 0.000494799 10 1 -0.000192631 -0.000233518 -0.000233983 11 1 0.000220035 0.000140711 -0.000250454 12 1 0.000293044 -0.000286382 0.000178953 13 1 -0.000724449 -0.002681760 -0.000302801 14 1 0.000252188 0.000001330 0.000242502 15 1 -0.000686332 -0.000774392 -0.000225296 16 1 -0.001075693 -0.001236378 0.000924411 17 1 0.000119736 -0.000160943 0.000209135 18 1 -0.000276930 0.000592790 -0.000511858 19 1 0.000055802 -0.000373218 0.000044683 20 1 -0.000108457 -0.000379522 0.000196856 ------------------------------------------------------------------- Cartesian Forces: Max 0.005901923 RMS 0.001285455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465063 RMS 0.000480193 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -2.03D-04 DEPred=-3.20D-04 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 3.3941D+00 5.2606D-01 Trust test= 6.35D-01 RLast= 1.75D-01 DXMaxT set to 2.02D+00 ITU= 1 0 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00285 0.00472 0.00517 0.00857 0.01693 Eigenvalues --- 0.02400 0.03073 0.03345 0.03746 0.04137 Eigenvalues --- 0.04167 0.04749 0.04913 0.05451 0.05511 Eigenvalues --- 0.05663 0.05905 0.06312 0.06760 0.07021 Eigenvalues --- 0.07560 0.07987 0.08202 0.08280 0.09008 Eigenvalues --- 0.11646 0.12319 0.14369 0.15354 0.15677 Eigenvalues --- 0.15977 0.16054 0.16817 0.19333 0.21448 Eigenvalues --- 0.25104 0.26892 0.28254 0.28541 0.29220 Eigenvalues --- 0.31800 0.31828 0.31920 0.31958 0.31976 Eigenvalues --- 0.31997 0.32020 0.32039 0.32132 0.32172 Eigenvalues --- 0.32301 0.32615 0.34759 0.41307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.54507473D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76587 0.23522 -0.00108 Iteration 1 RMS(Cart)= 0.00437103 RMS(Int)= 0.00003451 Iteration 2 RMS(Cart)= 0.00003035 RMS(Int)= 0.00002734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88061 -0.00012 -0.00010 -0.00014 -0.00027 2.88034 R2 2.87756 -0.00086 -0.00012 -0.00176 -0.00190 2.87566 R3 2.07550 -0.00005 0.00091 -0.00053 0.00039 2.07589 R4 2.07278 -0.00044 0.00038 -0.00107 -0.00068 2.07210 R5 3.05930 -0.00156 0.00382 -0.00259 0.00124 3.06053 R6 2.06699 -0.00011 0.00068 -0.00046 0.00022 2.06721 R7 2.06980 -0.00052 0.00050 -0.00131 -0.00080 2.06900 R8 2.73895 -0.00050 -0.00063 -0.00160 -0.00221 2.73674 R9 2.06391 -0.00021 0.00048 -0.00063 -0.00015 2.06376 R10 2.07203 -0.00182 -0.00057 -0.00361 -0.00417 2.06785 R11 2.70486 -0.00064 0.00049 -0.00247 -0.00194 2.70291 R12 2.06727 0.00010 -0.00045 0.00026 -0.00019 2.06708 R13 3.14304 0.00098 0.00214 0.00305 0.00519 3.14822 R14 2.88469 0.00007 0.00009 0.00052 0.00062 2.88530 R15 2.07600 -0.00247 -0.00044 -0.00496 -0.00539 2.07060 R16 2.07046 -0.00055 0.00040 -0.00132 -0.00092 2.06954 R17 2.06966 0.00003 0.00049 -0.00014 0.00035 2.07001 R18 2.06786 -0.00025 0.00065 -0.00074 -0.00010 2.06776 R19 2.07009 -0.00029 0.00054 -0.00084 -0.00030 2.06979 R20 2.06631 -0.00020 0.00057 -0.00057 -0.00001 2.06631 A1 1.94070 0.00002 0.00067 -0.00174 -0.00101 1.93969 A2 1.90610 0.00007 -0.00066 0.00010 -0.00057 1.90552 A3 1.93074 -0.00002 -0.00011 0.00109 0.00095 1.93170 A4 1.89692 -0.00020 -0.00015 -0.00151 -0.00168 1.89524 A5 1.92634 0.00002 0.00020 0.00083 0.00101 1.92735 A6 1.86091 0.00011 0.00000 0.00131 0.00132 1.86223 A7 1.90514 -0.00030 0.00017 -0.00039 -0.00019 1.90495 A8 1.97968 0.00033 0.00032 0.00150 0.00180 1.98148 A9 1.94952 -0.00028 0.00035 -0.00181 -0.00146 1.94807 A10 1.84315 -0.00016 -0.00217 -0.00082 -0.00299 1.84016 A11 1.89604 0.00059 0.00055 0.00347 0.00400 1.90004 A12 1.88585 -0.00015 0.00066 -0.00174 -0.00107 1.88477 A13 1.78202 0.00055 -0.00773 0.00345 -0.00421 1.77782 A14 1.90456 -0.00075 -0.00288 -0.00600 -0.00889 1.89567 A15 1.87284 -0.00001 0.00058 0.00124 0.00177 1.87461 A16 1.98810 -0.00051 -0.00003 -0.00350 -0.00348 1.98461 A17 1.96424 0.00039 0.00536 0.00342 0.00880 1.97304 A18 1.94106 0.00031 0.00322 0.00135 0.00462 1.94567 A19 2.14696 -0.00069 -0.00310 -0.00050 -0.00343 2.14353 A20 2.05866 0.00022 0.00232 -0.00071 0.00159 2.06025 A21 2.04648 0.00050 0.00264 -0.00020 0.00243 2.04890 A22 1.65066 -0.00028 -0.00415 -0.00216 -0.00625 1.64440 A23 2.07879 -0.00066 -0.00181 -0.00322 -0.00507 2.07372 A24 1.95312 0.00104 0.00445 0.00821 0.01268 1.96580 A25 1.93815 0.00015 -0.00178 -0.00282 -0.00462 1.93353 A26 1.81522 0.00011 0.00118 0.00121 0.00238 1.81759 A27 1.98114 -0.00028 0.00110 -0.00140 -0.00028 1.98086 A28 1.95805 -0.00045 -0.00153 -0.00047 -0.00199 1.95606 A29 1.96182 -0.00018 0.00027 -0.00071 -0.00041 1.96142 A30 1.98148 0.00054 0.00057 0.00241 0.00294 1.98442 A31 1.90200 0.00066 -0.00015 0.00426 0.00411 1.90610 A32 1.76762 -0.00044 -0.00041 -0.00437 -0.00478 1.76284 A33 1.88148 -0.00011 0.00124 -0.00130 -0.00006 1.88142 A34 1.92144 0.00028 0.00077 0.00053 0.00130 1.92273 A35 1.94974 0.00015 0.00036 0.00034 0.00070 1.95043 A36 1.91912 0.00046 0.00017 0.00186 0.00203 1.92115 A37 1.89461 -0.00023 -0.00057 -0.00058 -0.00115 1.89346 A38 1.88520 -0.00038 -0.00063 -0.00130 -0.00193 1.88327 A39 1.89227 -0.00030 -0.00016 -0.00095 -0.00111 1.89116 D1 0.94901 0.00024 0.00063 -0.00071 -0.00009 0.94893 D2 2.99879 0.00005 -0.00178 -0.00107 -0.00285 2.99594 D3 -1.14805 -0.00012 -0.00040 -0.00363 -0.00404 -1.15208 D4 3.04225 0.00005 0.00043 -0.00361 -0.00317 3.03908 D5 -1.19117 -0.00015 -0.00197 -0.00397 -0.00593 -1.19710 D6 0.94519 -0.00031 -0.00059 -0.00653 -0.00712 0.93806 D7 -1.19799 0.00021 -0.00002 -0.00133 -0.00135 -1.19933 D8 0.85179 0.00002 -0.00242 -0.00168 -0.00411 0.84768 D9 2.98814 -0.00015 -0.00104 -0.00425 -0.00530 2.98284 D10 -1.04403 -0.00028 0.00229 -0.00422 -0.00193 -1.04596 D11 1.10673 0.00011 0.00114 0.00051 0.00167 1.10840 D12 -3.03502 0.00023 0.00345 0.00008 0.00354 -3.03148 D13 3.14049 -0.00025 0.00278 -0.00229 0.00048 3.14097 D14 -0.99194 0.00014 0.00164 0.00245 0.00408 -0.98785 D15 1.14949 0.00026 0.00395 0.00201 0.00596 1.15545 D16 1.10550 -0.00028 0.00276 -0.00346 -0.00070 1.10480 D17 -3.02692 0.00011 0.00161 0.00128 0.00290 -3.02402 D18 -0.88549 0.00023 0.00392 0.00085 0.00478 -0.88072 D19 -0.91614 -0.00033 -0.00439 0.00251 -0.00192 -0.91807 D20 -3.02569 0.00030 0.00081 0.00745 0.00826 -3.01743 D21 1.15245 0.00036 -0.00175 0.00850 0.00673 1.15918 D22 -3.05028 -0.00047 -0.00359 0.00141 -0.00222 -3.05250 D23 1.12335 0.00017 0.00160 0.00635 0.00797 1.13132 D24 -0.98169 0.00023 -0.00096 0.00740 0.00644 -0.97526 D25 1.21350 -0.00049 -0.00351 0.00220 -0.00133 1.21217 D26 -0.89605 0.00014 0.00169 0.00714 0.00885 -0.88720 D27 -3.00109 0.00020 -0.00087 0.00819 0.00732 -2.99377 D28 1.29008 0.00059 0.01425 -0.00198 0.01234 1.30241 D29 -1.57863 0.00036 0.00525 0.00411 0.00941 -1.56922 D30 -2.94255 -0.00021 0.00625 -0.00867 -0.00238 -2.94493 D31 0.47192 -0.00044 -0.00275 -0.00258 -0.00531 0.46662 D32 -0.71241 0.00013 0.01571 -0.00681 0.00886 -0.70355 D33 2.70206 -0.00010 0.00670 -0.00072 0.00594 2.70800 D34 -1.28170 -0.00025 -0.01404 0.00039 -0.01366 -1.29536 D35 2.95615 0.00001 -0.00857 0.00644 -0.00213 2.95402 D36 0.58734 -0.00004 -0.01373 0.00246 -0.01126 0.57608 D37 1.58879 -0.00006 -0.00513 -0.00574 -0.01087 1.57792 D38 -0.45655 0.00021 0.00034 0.00031 0.00066 -0.45588 D39 -2.82536 0.00015 -0.00481 -0.00367 -0.00846 -2.83382 D40 1.02455 0.00061 0.00128 0.00517 0.00651 1.03106 D41 -1.15949 0.00067 0.00211 0.00326 0.00541 -1.15408 D42 -3.13985 0.00076 0.00097 0.00517 0.00618 -3.13366 D43 -3.10108 -0.00023 -0.00341 -0.00056 -0.00395 -3.10503 D44 0.99807 -0.00017 -0.00258 -0.00248 -0.00506 0.99301 D45 -0.98229 -0.00008 -0.00372 -0.00057 -0.00428 -0.98657 D46 -0.96398 -0.00042 -0.00233 -0.00302 -0.00533 -0.96931 D47 3.13517 -0.00036 -0.00150 -0.00493 -0.00643 3.12873 D48 1.15481 -0.00027 -0.00264 -0.00302 -0.00566 1.14915 D49 -1.30389 -0.00040 -0.00124 -0.00488 -0.00609 -1.30998 D50 0.80245 -0.00040 -0.00120 -0.00503 -0.00620 0.79624 D51 2.90426 -0.00038 -0.00105 -0.00475 -0.00577 2.89849 D52 3.09112 0.00025 0.00632 0.00180 0.00811 3.09923 D53 -1.08573 0.00024 0.00636 0.00165 0.00800 -1.07773 D54 1.01609 0.00026 0.00651 0.00193 0.00842 1.02451 D55 1.05335 0.00019 0.00532 0.00309 0.00842 1.06177 D56 -3.12349 0.00019 0.00536 0.00295 0.00831 -3.11519 D57 -1.02168 0.00021 0.00551 0.00322 0.00874 -1.01294 Item Value Threshold Converged? Maximum Force 0.002465 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.019335 0.001800 NO RMS Displacement 0.004384 0.001200 NO Predicted change in Energy=-7.744184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038818 -0.037759 0.026498 2 6 0 0.017395 0.065025 1.546200 3 6 0 1.562635 -0.003070 2.026392 4 6 0 2.024386 -1.210369 1.373280 5 6 0 2.297301 -1.277119 -0.029174 6 6 0 0.689849 -1.279268 -0.466830 7 1 0 0.221842 -2.204816 -0.115131 8 1 0 0.770244 -1.338268 -1.557683 9 6 0 3.011017 -2.508365 -0.582228 10 1 0 4.074200 -2.475064 -0.325655 11 1 0 2.586633 -3.436410 -0.184383 12 1 0 2.928873 -2.531730 -1.672330 13 1 0 2.682381 -0.332516 -0.429215 14 1 0 1.924441 -2.157007 1.912165 15 1 0 1.586729 -0.057007 3.116888 16 1 0 2.059763 0.899787 1.658803 17 1 0 -0.366551 1.012979 1.934318 18 1 0 -0.538580 -0.746897 2.026207 19 1 0 -1.088264 -0.097688 -0.292576 20 1 0 0.380865 0.862354 -0.438251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524211 0.000000 3 C 2.562310 1.619565 0.000000 4 C 2.728672 2.384229 1.448220 0.000000 5 C 2.645102 3.079144 2.527506 1.430320 0.000000 6 C 1.521734 2.512292 2.933700 2.274146 1.665968 7 H 2.187268 2.820283 3.351348 2.540365 2.274981 8 H 2.203528 3.488567 3.905922 3.190576 2.161477 9 C 3.971893 4.484899 3.896051 2.546025 1.526835 10 H 4.793891 5.139413 4.236843 2.947469 2.163410 11 H 4.299802 4.675035 4.209979 2.774472 2.184112 12 H 4.232387 5.057547 4.684151 3.440906 2.161688 13 H 2.774794 3.341026 2.718891 2.110111 1.095716 14 H 3.449832 2.950963 2.187098 1.093851 2.163800 15 H 3.491889 2.223682 1.092095 2.135874 3.448376 16 H 2.819123 2.209248 1.094261 2.129679 2.764889 17 H 2.202553 1.093923 2.182336 3.312797 4.024420 18 H 2.179788 1.094867 2.228988 2.685129 3.542308 19 H 1.098515 2.151755 3.523326 3.701584 3.594786 20 H 1.096508 2.169306 2.867055 3.206086 2.901278 6 7 8 9 10 6 C 0.000000 7 H 1.095154 0.000000 8 H 1.095401 1.769917 0.000000 9 C 2.629033 2.844260 2.709558 0.000000 10 H 3.592170 3.867559 3.704905 1.094211 0.000000 11 H 2.886317 2.667181 3.096357 1.095285 1.776795 12 H 2.834628 3.140025 2.469246 1.093443 1.768762 13 H 2.206340 3.107797 2.437467 2.205841 2.557029 14 H 2.820330 2.647840 3.747313 2.743373 3.119369 15 H 3.891189 4.113629 4.915271 4.660602 4.887291 16 H 3.338152 4.020367 4.125231 4.188389 4.402914 17 H 3.483661 3.860137 4.360590 5.490067 6.082285 18 H 2.829787 2.699833 3.860959 4.744085 5.458531 19 H 2.142005 2.487540 2.567798 4.764385 5.683665 20 H 2.163986 3.088240 2.499496 4.277871 4.979133 11 12 13 14 15 11 H 0.000000 12 H 1.774700 0.000000 13 H 3.115007 2.538235 0.000000 14 H 2.543793 3.741378 3.063544 0.000000 15 H 4.828930 5.555377 3.721721 2.444465 0.000000 16 H 4.741047 4.860772 2.503207 3.070260 1.806994 17 H 5.745194 6.035950 4.085662 3.911259 2.521635 18 H 4.678370 5.374759 4.071290 2.840403 2.486458 19 H 4.966250 4.895475 3.780420 4.263575 4.333784 20 H 4.838309 4.419853 2.593216 4.125970 3.865016 16 17 18 19 20 16 H 0.000000 17 H 2.444529 0.000000 18 H 3.098055 1.770651 0.000000 19 H 3.835741 2.591044 2.469894 0.000000 20 H 2.686585 2.492068 3.083606 1.761034 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 1.185494 -1.226866 0.222661 2 6 0 1.928210 0.014833 -0.256690 3 6 0 1.129913 1.334803 0.236655 4 6 0 -0.209392 1.070821 -0.246995 5 6 0 -1.084195 0.123277 0.371629 6 6 0 -0.269244 -1.202413 -0.223223 7 1 0 -0.371797 -1.229225 -1.313235 8 1 0 -0.870131 -2.019874 0.189810 9 6 0 -2.551274 0.091495 -0.050146 10 1 0 -3.086292 0.942947 0.381226 11 1 0 -2.661369 0.127778 -1.139280 12 1 0 -3.026646 -0.823519 0.313707 13 1 0 -0.940014 0.061698 1.456070 14 1 0 -0.470784 1.416044 -1.251488 15 1 0 1.595132 2.213052 -0.216028 16 1 0 1.192590 1.366232 1.328667 17 1 0 2.934694 0.110202 0.161114 18 1 0 2.011490 0.038775 -1.348123 19 1 0 1.666064 -2.120118 -0.199106 20 1 0 1.249997 -1.319695 1.313327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5627922 2.1314536 1.6160816 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.3209410869 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.49D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000537 0.000154 -0.000170 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=38532487. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -274.282966978 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0102 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 0.000141279 0.000186326 -0.000300011 2 6 0.001295346 0.000015185 0.001282791 3 6 -0.001114970 0.000961695 -0.001430646 4 6 -0.000356013 -0.000817819 -0.000347043 5 6 0.001920056 0.001807486 0.000406140 6 6 -0.001548968 -0.000114846 0.000496116 7 1 -0.000050164 0.000281068 -0.000218678 8 1 0.000377547 -0.000182981 0.000114232 9 6 -0.000236504 -0.000023047 -0.000055487 10 1 -0.000152098 -0.000065047 -0.000093587 11 1 0.000112700 0.000122992 -0.000125783 12 1 0.000161206 -0.000161962 0.000129599 13 1 -0.000312648 -0.001027564 -0.000045436 14 1 0.000206190 0.000065644 0.000029683 15 1 -0.000171927 -0.000232609 -0.000077166 16 1 -0.000245693 -0.000556436 0.000353418 17 1 -0.000057118 -0.000184585 -0.000031655 18 1 -0.000060124 0.000278405 -0.000212790 19 1 0.000156144 -0.000134734 0.000024170 20 1 -0.000064242 -0.000217172 0.000102134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920056 RMS 0.000591053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001405758 RMS 0.000249596 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -1.01D-04 DEPred=-7.74D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 3.3941D+00 1.6439D-01 Trust test= 1.31D+00 RLast= 5.48D-02 DXMaxT set to 2.02D+00 ITU= 1 1 0 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00283 0.00450 0.00529 0.00833 0.01749 Eigenvalues --- 0.02411 0.02983 0.03449 0.03503 0.04006 Eigenvalues --- 0.04173 0.04783 0.04925 0.05435 0.05514 Eigenvalues --- 0.05647 0.05968 0.06380 0.06758 0.07027 Eigenvalues --- 0.07377 0.07644 0.08021 0.08349 0.08882 Eigenvalues --- 0.11687 0.12200 0.14224 0.14827 0.15501 Eigenvalues --- 0.15954 0.16058 0.16282 0.19105 0.21462 Eigenvalues --- 0.23500 0.26881 0.28386 0.28573 0.29094 Eigenvalues --- 0.31752 0.31845 0.31906 0.31939 0.31976 Eigenvalues --- 0.31984 0.32004 0.32048 0.32072 0.32141 Eigenvalues --- 0.32214 0.32685 0.34737 0.36222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-7.82906742D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.19487 -0.85606 -0.16411 -0.17470 Iteration 1 RMS(Cart)= 0.00856286 RMS(Int)= 0.00005068 Iteration 2 RMS(Cart)= 0.00005188 RMS(Int)= 0.00003709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88034 0.00011 -0.00039 0.00172 0.00133 2.88167 R2 2.87566 -0.00015 -0.00221 0.00105 -0.00116 2.87450 R3 2.07589 -0.00015 0.00008 -0.00044 -0.00036 2.07553 R4 2.07210 -0.00025 -0.00066 -0.00017 -0.00083 2.07127 R5 3.06053 -0.00141 -0.00557 -0.00651 -0.01206 3.04847 R6 2.06721 -0.00015 -0.00014 -0.00024 -0.00038 2.06684 R7 2.06900 -0.00027 -0.00076 0.00004 -0.00072 2.06828 R8 2.73674 0.00013 0.00109 0.00237 0.00345 2.74019 R9 2.06376 -0.00007 -0.00037 0.00063 0.00026 2.06403 R10 2.06785 -0.00069 -0.00300 0.00062 -0.00238 2.06547 R11 2.70291 -0.00046 -0.00206 -0.00217 -0.00423 2.69868 R12 2.06708 -0.00006 0.00039 -0.00054 -0.00015 2.06693 R13 3.14822 0.00087 0.00409 0.00394 0.00801 3.15623 R14 2.88530 0.00010 -0.00157 0.00102 -0.00055 2.88475 R15 2.07060 -0.00098 -0.00418 0.00016 -0.00402 2.06658 R16 2.06954 -0.00029 -0.00073 -0.00011 -0.00084 2.06870 R17 2.07001 -0.00008 0.00031 -0.00014 0.00017 2.07018 R18 2.06776 -0.00017 -0.00040 0.00002 -0.00038 2.06738 R19 2.06979 -0.00019 -0.00032 -0.00024 -0.00056 2.06923 R20 2.06631 -0.00014 -0.00022 -0.00007 -0.00029 2.06601 A1 1.93969 -0.00001 -0.00042 -0.00161 -0.00212 1.93757 A2 1.90552 0.00005 -0.00010 0.00087 0.00080 1.90632 A3 1.93170 0.00001 0.00081 0.00075 0.00158 1.93328 A4 1.89524 -0.00009 -0.00241 -0.00009 -0.00248 1.89276 A5 1.92735 0.00001 0.00028 0.00039 0.00070 1.92805 A6 1.86223 0.00004 0.00187 -0.00025 0.00160 1.86383 A7 1.90495 -0.00020 -0.00149 -0.00153 -0.00309 1.90186 A8 1.98148 0.00011 -0.00039 -0.00023 -0.00058 1.98091 A9 1.94807 -0.00011 -0.00152 -0.00081 -0.00233 1.94574 A10 1.84016 0.00008 0.00120 0.00373 0.00494 1.84509 A11 1.90004 0.00022 0.00368 -0.00068 0.00302 1.90306 A12 1.88477 -0.00008 -0.00109 -0.00025 -0.00137 1.88340 A13 1.77782 0.00056 0.00407 0.00477 0.00874 1.78656 A14 1.89567 -0.00040 -0.00512 0.00247 -0.00265 1.89301 A15 1.87461 0.00006 0.00116 0.00212 0.00332 1.87794 A16 1.98461 -0.00021 -0.00407 -0.00176 -0.00594 1.97868 A17 1.97304 -0.00011 0.00315 -0.00434 -0.00126 1.97178 A18 1.94567 0.00013 0.00112 -0.00200 -0.00093 1.94475 A19 2.14353 -0.00008 -0.00328 0.00084 -0.00258 2.14095 A20 2.06025 0.00001 0.00020 0.00106 0.00123 2.06149 A21 2.04890 0.00009 0.00110 -0.00050 0.00058 2.04948 A22 1.64440 -0.00041 -0.00777 -0.00657 -0.01445 1.62995 A23 2.07372 -0.00006 -0.00068 0.00251 0.00173 2.07545 A24 1.96580 0.00037 0.00854 0.00056 0.00900 1.97480 A25 1.93353 0.00028 -0.00222 0.00058 -0.00161 1.93192 A26 1.81759 -0.00002 -0.00072 0.00083 0.00014 1.81774 A27 1.98086 -0.00018 0.00068 0.00062 0.00125 1.98210 A28 1.95606 -0.00008 0.00016 0.00138 0.00143 1.95749 A29 1.96142 -0.00006 0.00022 0.00040 0.00061 1.96203 A30 1.98442 0.00025 0.00088 0.00176 0.00266 1.98708 A31 1.90610 0.00025 0.00504 0.00032 0.00537 1.91148 A32 1.76284 -0.00032 -0.00553 -0.00392 -0.00940 1.75345 A33 1.88142 -0.00005 -0.00109 -0.00039 -0.00147 1.87995 A34 1.92273 0.00004 -0.00070 -0.00059 -0.00130 1.92144 A35 1.95043 0.00004 0.00122 -0.00024 0.00098 1.95141 A36 1.92115 0.00029 0.00124 0.00139 0.00263 1.92378 A37 1.89346 -0.00007 -0.00061 -0.00014 -0.00075 1.89270 A38 1.88327 -0.00017 -0.00068 -0.00047 -0.00115 1.88212 A39 1.89116 -0.00015 -0.00055 0.00003 -0.00052 1.89064 D1 0.94893 0.00005 -0.00479 -0.00276 -0.00755 0.94137 D2 2.99594 0.00008 -0.00453 0.00074 -0.00379 2.99214 D3 -1.15208 -0.00003 -0.00743 -0.00038 -0.00781 -1.15989 D4 3.03908 -0.00004 -0.00811 -0.00331 -0.01143 3.02765 D5 -1.19710 -0.00001 -0.00785 0.00019 -0.00767 -1.20477 D6 0.93806 -0.00012 -0.01075 -0.00093 -0.01168 0.92638 D7 -1.19933 0.00003 -0.00542 -0.00266 -0.00807 -1.20741 D8 0.84768 0.00007 -0.00517 0.00085 -0.00431 0.84336 D9 2.98284 -0.00004 -0.00807 -0.00028 -0.00833 2.97451 D10 -1.04596 -0.00018 -0.00511 -0.00527 -0.01036 -1.05631 D11 1.10840 0.00005 0.00180 -0.00349 -0.00169 1.10672 D12 -3.03148 0.00013 0.00120 -0.00234 -0.00111 -3.03259 D13 3.14097 -0.00017 -0.00318 -0.00530 -0.00846 3.13251 D14 -0.98785 0.00005 0.00373 -0.00352 0.00021 -0.98764 D15 1.15545 0.00013 0.00313 -0.00237 0.00078 1.15623 D16 1.10480 -0.00017 -0.00417 -0.00516 -0.00933 1.09547 D17 -3.02402 0.00006 0.00274 -0.00338 -0.00066 -3.02468 D18 -0.88072 0.00014 0.00214 -0.00223 -0.00009 -0.88080 D19 -0.91807 0.00001 0.00445 0.00438 0.00888 -0.90919 D20 -3.01743 0.00013 0.00953 0.00286 0.01236 -3.00507 D21 1.15918 0.00017 0.01040 0.00263 0.01306 1.17223 D22 -3.05250 -0.00006 0.00502 0.00330 0.00837 -3.04413 D23 1.13132 0.00006 0.01009 0.00178 0.01185 1.14317 D24 -0.97526 0.00010 0.01097 0.00156 0.01255 -0.96271 D25 1.21217 -0.00011 0.00395 0.00201 0.00598 1.21815 D26 -0.88720 0.00001 0.00903 0.00048 0.00947 -0.87773 D27 -2.99377 0.00005 0.00990 0.00026 0.01016 -2.98361 D28 1.30241 0.00028 0.00479 0.00104 0.00580 1.30821 D29 -1.56922 0.00022 0.01398 -0.00497 0.00899 -1.56023 D30 -2.94493 0.00005 -0.00084 0.00601 0.00514 -2.93980 D31 0.46662 -0.00001 0.00835 0.00001 0.00833 0.47494 D32 -0.70355 -0.00006 -0.00029 -0.00228 -0.00252 -0.70607 D33 2.70800 -0.00012 0.00890 -0.00828 0.00067 2.70867 D34 -1.29536 0.00017 -0.00662 -0.00092 -0.00748 -1.30284 D35 2.95402 0.00013 0.00140 0.00177 0.00320 2.95722 D36 0.57608 0.00003 -0.00927 -0.00290 -0.01220 0.56388 D37 1.57792 0.00022 -0.01587 0.00527 -0.01055 1.56737 D38 -0.45588 0.00017 -0.00785 0.00796 0.00013 -0.45576 D39 -2.83382 0.00008 -0.01852 0.00329 -0.01528 -2.84909 D40 1.03106 0.00020 0.00990 0.00610 0.01597 1.04703 D41 -1.15408 0.00014 0.00580 0.00436 0.01013 -1.14395 D42 -3.13366 0.00026 0.00773 0.00650 0.01422 -3.11944 D43 -3.10503 0.00002 0.00441 0.00582 0.01024 -3.09479 D44 0.99301 -0.00003 0.00030 0.00408 0.00441 0.99742 D45 -0.98657 0.00008 0.00224 0.00622 0.00850 -0.97807 D46 -0.96931 -0.00006 0.00360 0.00739 0.01096 -0.95836 D47 3.12873 -0.00012 -0.00050 0.00565 0.00512 3.13385 D48 1.14915 -0.00000 0.00143 0.00779 0.00921 1.15836 D49 -1.30998 -0.00021 -0.01458 -0.00062 -0.01521 -1.32520 D50 0.79624 -0.00024 -0.01502 -0.00137 -0.01640 0.77984 D51 2.89849 -0.00021 -0.01407 -0.00054 -0.01462 2.88387 D52 3.09923 0.00015 -0.00262 0.00592 0.00332 3.10255 D53 -1.07773 0.00012 -0.00306 0.00518 0.00213 -1.07560 D54 1.02451 0.00016 -0.00211 0.00601 0.00391 1.02843 D55 1.06177 0.00011 -0.00064 0.00407 0.00343 1.06520 D56 -3.11519 0.00008 -0.00108 0.00333 0.00224 -3.11294 D57 -1.01294 0.00011 -0.00013 0.00415 0.00402 -1.00892 Item Value Threshold Converged? Maximum Force 0.001406 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.032142 0.001800 NO RMS Displacement 0.008566 0.001200 NO Predicted change in Energy=-3.846547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037906 -0.036923 0.027705 2 6 0 0.017387 0.073036 1.547646 3 6 0 1.556699 -0.007031 2.023521 4 6 0 2.021376 -1.214950 1.369575 5 6 0 2.304139 -1.274357 -0.028971 6 6 0 0.689448 -1.282255 -0.455933 7 1 0 0.220999 -2.204706 -0.098122 8 1 0 0.772227 -1.351612 -1.546087 9 6 0 3.015505 -2.504553 -0.586568 10 1 0 4.079655 -2.469479 -0.335152 11 1 0 2.595511 -3.433405 -0.186762 12 1 0 2.929469 -2.529417 -1.676181 13 1 0 2.682473 -0.330568 -0.431535 14 1 0 1.912523 -2.163984 1.902322 15 1 0 1.578915 -0.068639 3.113791 16 1 0 2.060955 0.893652 1.664151 17 1 0 -0.361798 1.024980 1.930078 18 1 0 -0.547286 -0.731814 2.028547 19 1 0 -1.086628 -0.100641 -0.292355 20 1 0 0.382675 0.859461 -0.442375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524915 0.000000 3 C 2.554788 1.613180 0.000000 4 C 2.725620 2.388847 1.450047 0.000000 5 C 2.649459 3.087138 2.525372 1.428080 0.000000 6 C 1.521119 2.510539 2.919933 2.260761 1.670206 7 H 2.186812 2.817467 3.333953 2.524898 2.282500 8 H 2.204891 3.488637 3.894277 3.174922 2.157397 9 C 3.973645 4.493055 3.895933 2.545165 1.526545 10 H 4.796177 5.148916 4.241733 2.952364 2.162064 11 H 4.303135 4.685085 4.207674 2.770083 2.184327 12 H 4.233329 5.064192 4.683452 3.439344 2.163219 13 H 2.774454 3.344060 2.720173 2.112623 1.093587 14 H 3.441330 2.953234 2.189462 1.093771 2.162103 15 H 3.484113 2.216135 1.092235 2.133562 3.443349 16 H 2.819422 2.205256 1.093001 2.129446 2.761532 17 H 2.202627 1.093724 2.180461 3.318278 4.028901 18 H 2.178465 1.094488 2.225329 2.695494 3.557859 19 H 1.098324 2.152816 3.515569 3.696402 3.597816 20 H 1.096070 2.170733 2.865272 3.204947 2.901053 6 7 8 9 10 6 C 0.000000 7 H 1.094710 0.000000 8 H 1.095490 1.768679 0.000000 9 C 2.630897 2.852675 2.698563 0.000000 10 H 3.594106 3.874986 3.695277 1.094009 0.000000 11 H 2.886690 2.675045 3.083178 1.094991 1.775910 12 H 2.839386 3.151431 2.461268 1.093287 1.767733 13 H 2.208722 3.111658 2.435939 2.204803 2.556628 14 H 2.799058 2.620055 3.721793 2.743561 3.129869 15 H 3.873879 4.089389 4.900125 4.657266 4.890086 16 H 3.333220 4.011342 4.124034 4.186251 4.402615 17 H 3.481594 3.857994 4.360955 5.495206 6.088433 18 H 2.829335 2.698591 3.860476 4.761818 5.478608 19 H 2.139490 2.484896 2.567511 4.763702 5.683635 20 H 2.163618 3.087681 2.501755 4.274246 4.976043 11 12 13 14 15 11 H 0.000000 12 H 1.774004 0.000000 13 H 3.113691 2.538718 0.000000 14 H 2.538144 3.738101 3.066125 0.000000 15 H 4.821697 5.551869 3.722335 2.443240 0.000000 16 H 4.736565 4.861022 2.505374 3.070488 1.805498 17 H 5.753597 6.039146 4.084399 3.916988 2.522607 18 H 4.699294 5.389268 4.079748 2.849159 2.477556 19 H 4.967556 4.893155 3.778672 4.250753 4.325272 20 H 4.836391 4.415080 2.589471 4.120589 3.865058 16 17 18 19 20 16 H 0.000000 17 H 2.440839 0.000000 18 H 3.094809 1.769301 0.000000 19 H 3.837162 2.594535 2.464926 0.000000 20 H 2.693555 2.492021 3.082603 1.761577 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 1.187170 -1.224131 0.224462 2 6 0 1.933929 0.018395 -0.248660 3 6 0 1.127653 1.329949 0.233104 4 6 0 -0.213291 1.065309 -0.251120 5 6 0 -1.087598 0.125805 0.375244 6 6 0 -0.263947 -1.194793 -0.230732 7 1 0 -0.359975 -1.217006 -1.320996 8 1 0 -0.871794 -2.011327 0.174102 9 6 0 -2.554073 0.087075 -0.047003 10 1 0 -3.092763 0.934313 0.387576 11 1 0 -2.665143 0.127499 -1.135596 12 1 0 -3.026901 -0.830615 0.312934 13 1 0 -0.942154 0.058215 1.457006 14 1 0 -0.472487 1.399914 -1.259679 15 1 0 1.588701 2.207356 -0.225774 16 1 0 1.186838 1.372184 1.323684 17 1 0 2.936457 0.113557 0.178090 18 1 0 2.028903 0.038119 -1.338841 19 1 0 1.666258 -2.117138 -0.199010 20 1 0 1.244998 -1.320728 1.314735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912324 2.1257174 1.6167870 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.4653121065 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.47D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000462 -0.000689 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.283029114 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0102 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 -0.000335202 -0.000072758 -0.000140386 2 6 0.000707385 0.000302163 0.000443367 3 6 -0.001075355 -0.000018456 0.000108897 4 6 -0.000742412 -0.000113777 -0.000738700 5 6 0.001895238 -0.000543740 0.000496603 6 6 -0.001468380 0.000219588 0.000040949 7 1 0.000056579 0.000003541 -0.000011504 8 1 0.000223789 -0.000065359 0.000075814 9 6 -0.000132752 0.000041762 -0.000164840 10 1 0.000020375 -0.000022391 0.000008993 11 1 -0.000010085 0.000024115 0.000008769 12 1 0.000058368 -0.000006726 0.000001202 13 1 0.000018779 0.000088889 -0.000117442 14 1 0.000468144 0.000132664 0.000048767 15 1 0.000130495 0.000019640 0.000045525 16 1 0.000250003 0.000055227 0.000047915 17 1 -0.000126389 -0.000063546 -0.000073857 18 1 -0.000017302 -0.000030547 -0.000017196 19 1 0.000065193 0.000075685 -0.000072686 20 1 0.000013530 -0.000025975 0.000009811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895238 RMS 0.000409292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195942 RMS 0.000164677 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -6.21D-05 DEPred=-3.85D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 3.3941D+00 2.1915D-01 Trust test= 1.62D+00 RLast= 7.31D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00282 0.00361 0.00539 0.00838 0.01743 Eigenvalues --- 0.02104 0.02423 0.03170 0.03596 0.04026 Eigenvalues --- 0.04200 0.04826 0.04921 0.05392 0.05511 Eigenvalues --- 0.05617 0.05662 0.06415 0.06704 0.07068 Eigenvalues --- 0.07375 0.07598 0.07987 0.08490 0.08835 Eigenvalues --- 0.11494 0.12106 0.13306 0.15058 0.15449 Eigenvalues --- 0.15951 0.16062 0.16184 0.19598 0.21525 Eigenvalues --- 0.22607 0.26875 0.28402 0.28574 0.28861 Eigenvalues --- 0.31774 0.31852 0.31923 0.31951 0.31977 Eigenvalues --- 0.32000 0.32024 0.32068 0.32131 0.32168 Eigenvalues --- 0.32214 0.32999 0.34939 0.40180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-6.69409578D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.28755 -2.00000 0.52986 0.04997 0.13262 Iteration 1 RMS(Cart)= 0.01170462 RMS(Int)= 0.00007368 Iteration 2 RMS(Cart)= 0.00009547 RMS(Int)= 0.00003244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88167 0.00019 0.00199 0.00002 0.00199 2.88366 R2 2.87450 0.00012 -0.00015 -0.00111 -0.00128 2.87322 R3 2.07553 -0.00005 -0.00074 0.00049 -0.00025 2.07528 R4 2.07127 -0.00002 -0.00082 0.00022 -0.00060 2.07067 R5 3.04847 -0.00041 -0.01229 -0.00327 -0.01554 3.03292 R6 2.06684 -0.00004 -0.00055 0.00008 -0.00047 2.06637 R7 2.06828 0.00002 -0.00066 0.00054 -0.00013 2.06816 R8 2.74019 0.00037 0.00340 0.00326 0.00668 2.74687 R9 2.06403 0.00005 0.00044 0.00000 0.00044 2.06447 R10 2.06547 0.00015 -0.00142 0.00122 -0.00020 2.06528 R11 2.69868 -0.00018 -0.00442 -0.00169 -0.00609 2.69259 R12 2.06693 -0.00014 -0.00039 0.00005 -0.00034 2.06659 R13 3.15623 0.00120 0.00754 0.00861 0.01614 3.17237 R14 2.88475 -0.00001 0.00057 -0.00294 -0.00238 2.88238 R15 2.06658 0.00013 -0.00291 0.00125 -0.00166 2.06492 R16 2.06870 -0.00003 -0.00083 0.00031 -0.00052 2.06818 R17 2.07018 -0.00005 -0.00011 0.00012 0.00002 2.07019 R18 2.06738 0.00002 -0.00041 0.00039 -0.00002 2.06736 R19 2.06923 -0.00001 -0.00071 0.00039 -0.00031 2.06892 R20 2.06601 -0.00001 -0.00039 0.00017 -0.00022 2.06579 A1 1.93757 -0.00012 -0.00282 0.00028 -0.00260 1.93497 A2 1.90632 0.00010 0.00120 0.00150 0.00272 1.90904 A3 1.93328 0.00001 0.00164 -0.00065 0.00099 1.93427 A4 1.89276 0.00002 -0.00164 -0.00017 -0.00178 1.89097 A5 1.92805 0.00004 0.00082 -0.00114 -0.00030 1.92774 A6 1.86383 -0.00004 0.00090 0.00022 0.00110 1.86493 A7 1.90186 0.00007 -0.00294 -0.00041 -0.00341 1.89845 A8 1.98091 -0.00001 -0.00020 -0.00213 -0.00232 1.97859 A9 1.94574 -0.00010 -0.00224 -0.00137 -0.00359 1.94215 A10 1.84509 0.00006 0.00556 0.00386 0.00944 1.85454 A11 1.90306 -0.00001 0.00170 0.00041 0.00210 1.90516 A12 1.88340 0.00000 -0.00135 -0.00001 -0.00141 1.88199 A13 1.78656 0.00021 0.00980 0.00506 0.01487 1.80143 A14 1.89301 -0.00003 -0.00034 0.00306 0.00280 1.89581 A15 1.87794 0.00011 0.00356 0.00007 0.00364 1.88157 A16 1.97868 -0.00002 -0.00522 -0.00213 -0.00737 1.97131 A17 1.97178 -0.00020 -0.00401 -0.00263 -0.00673 1.96505 A18 1.94475 -0.00004 -0.00217 -0.00235 -0.00459 1.94016 A19 2.14095 0.00030 -0.00052 0.00027 -0.00018 2.14076 A20 2.06149 -0.00013 0.00101 0.00019 0.00121 2.06270 A21 2.04948 -0.00013 -0.00046 0.00057 0.00013 2.04961 A22 1.62995 -0.00042 -0.01261 -0.00717 -0.01974 1.61022 A23 2.07545 0.00020 0.00234 0.00398 0.00623 2.08168 A24 1.97480 0.00005 0.00615 0.00145 0.00752 1.98232 A25 1.93192 0.00028 -0.00073 0.00062 -0.00005 1.93186 A26 1.81774 -0.00005 0.00081 -0.00464 -0.00377 1.81396 A27 1.98210 -0.00012 0.00069 0.00239 0.00299 1.98509 A28 1.95749 0.00016 0.00182 0.00217 0.00391 1.96139 A29 1.96203 -0.00002 0.00045 0.00130 0.00175 1.96377 A30 1.98708 0.00009 0.00315 -0.00036 0.00281 1.98989 A31 1.91148 -0.00005 0.00394 0.00067 0.00461 1.91608 A32 1.75345 -0.00022 -0.00870 -0.00457 -0.01323 1.74022 A33 1.87995 0.00002 -0.00148 0.00019 -0.00129 1.87866 A34 1.92144 0.00002 -0.00113 -0.00075 -0.00188 1.91955 A35 1.95141 -0.00005 0.00036 0.00034 0.00069 1.95211 A36 1.92378 0.00006 0.00278 -0.00099 0.00178 1.92556 A37 1.89270 -0.00000 -0.00055 0.00005 -0.00049 1.89221 A38 1.88212 -0.00004 -0.00114 0.00060 -0.00054 1.88158 A39 1.89064 0.00001 -0.00041 0.00081 0.00039 1.89103 D1 0.94137 -0.00003 -0.00632 -0.00644 -0.01276 0.92861 D2 2.99214 0.00008 -0.00144 -0.00319 -0.00465 2.98749 D3 -1.15989 -0.00000 -0.00508 -0.00582 -0.01090 -1.17079 D4 3.02765 -0.00003 -0.00932 -0.00552 -0.01484 3.01280 D5 -1.20477 0.00009 -0.00445 -0.00227 -0.00673 -1.21150 D6 0.92638 0.00000 -0.00808 -0.00489 -0.01298 0.91340 D7 -1.20741 -0.00001 -0.00654 -0.00472 -0.01125 -1.21865 D8 0.84336 0.00010 -0.00167 -0.00147 -0.00314 0.84023 D9 2.97451 0.00002 -0.00530 -0.00410 -0.00939 2.96513 D10 -1.05631 -0.00002 -0.01056 -0.00247 -0.01300 -1.06931 D11 1.10672 0.00002 -0.00357 0.00110 -0.00246 1.10426 D12 -3.03259 0.00010 -0.00275 0.00211 -0.00061 -3.03320 D13 3.13251 -0.00008 -0.00927 -0.00438 -0.01364 3.11887 D14 -0.98764 -0.00004 -0.00229 -0.00081 -0.00310 -0.99075 D15 1.15623 0.00005 -0.00147 0.00020 -0.00126 1.15497 D16 1.09547 -0.00006 -0.00986 -0.00390 -0.01375 1.08172 D17 -3.02468 -0.00002 -0.00287 -0.00033 -0.00322 -3.02790 D18 -0.88080 0.00006 -0.00205 0.00068 -0.00137 -0.88218 D19 -0.90919 0.00015 0.00907 0.00702 0.01606 -0.89313 D20 -3.00507 0.00007 0.01004 0.00549 0.01553 -2.98954 D21 1.17223 0.00007 0.01078 0.00653 0.01733 1.18957 D22 -3.04413 0.00009 0.00768 0.00752 0.01518 -3.02895 D23 1.14317 0.00001 0.00865 0.00600 0.01465 1.15783 D24 -0.96271 0.00001 0.00939 0.00703 0.01646 -0.94625 D25 1.21815 0.00006 0.00556 0.00534 0.01085 1.22900 D26 -0.87773 -0.00001 0.00652 0.00381 0.01032 -0.86741 D27 -2.98361 -0.00001 0.00727 0.00485 0.01212 -2.97149 D28 1.30821 0.00013 0.00171 0.00099 0.00269 1.31091 D29 -1.56023 -0.00004 0.00114 -0.00350 -0.00235 -1.56258 D30 -2.93980 0.00022 0.00481 0.00663 0.01138 -2.92842 D31 0.47494 0.00005 0.00425 0.00214 0.00634 0.48128 D32 -0.70607 -0.00003 -0.00629 -0.00083 -0.00708 -0.71316 D33 2.70867 -0.00020 -0.00685 -0.00532 -0.01213 2.69654 D34 -1.30284 0.00019 -0.00281 -0.00149 -0.00425 -1.30709 D35 2.95722 0.00005 0.00536 0.00105 0.00646 2.96368 D36 0.56388 -0.00006 -0.00652 -0.00967 -0.01625 0.54763 D37 1.56737 0.00036 -0.00204 0.00292 0.00092 1.56829 D38 -0.45576 0.00023 0.00613 0.00546 0.01163 -0.44413 D39 -2.84909 0.00012 -0.00575 -0.00526 -0.01108 -2.86018 D40 1.04703 -0.00005 0.01391 0.00555 0.01947 1.06650 D41 -1.14395 -0.00010 0.00902 0.00178 0.01080 -1.13315 D42 -3.11944 -0.00000 0.01334 0.00345 0.01678 -3.10266 D43 -3.09479 0.00006 0.01017 0.00669 0.01689 -3.07790 D44 0.99742 0.00001 0.00528 0.00292 0.00822 1.00564 D45 -0.97807 0.00011 0.00960 0.00459 0.01421 -0.96387 D46 -0.95836 0.00004 0.01109 0.00707 0.01815 -0.94021 D47 3.13385 -0.00001 0.00621 0.00329 0.00948 -3.13985 D48 1.15836 0.00009 0.01052 0.00496 0.01547 1.17382 D49 -1.32520 -0.00012 -0.00933 -0.00516 -0.01451 -1.33971 D50 0.77984 -0.00014 -0.01056 -0.00538 -0.01596 0.76388 D51 2.88387 -0.00012 -0.00895 -0.00481 -0.01378 2.87009 D52 3.10255 0.00011 0.00582 0.00131 0.00716 3.10971 D53 -1.07560 0.00009 0.00459 0.00109 0.00571 -1.06989 D54 1.02843 0.00011 0.00620 0.00166 0.00789 1.03632 D55 1.06520 0.00006 0.00483 0.00523 0.01005 1.07526 D56 -3.11294 0.00004 0.00361 0.00501 0.00861 -3.10434 D57 -1.00892 0.00006 0.00521 0.00558 0.01078 -0.99813 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.045454 0.001800 NO RMS Displacement 0.011698 0.001200 NO Predicted change in Energy=-3.182543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038688 -0.035513 0.028939 2 6 0 0.015172 0.085713 1.549132 3 6 0 1.545875 -0.013709 2.021303 4 6 0 2.018256 -1.221612 1.365009 5 6 0 2.314079 -1.274402 -0.027803 6 6 0 0.686926 -1.286409 -0.440623 7 1 0 0.218534 -2.205124 -0.074069 8 1 0 0.773237 -1.369432 -1.529556 9 6 0 3.022647 -2.500827 -0.593767 10 1 0 4.087569 -2.464951 -0.345804 11 1 0 2.606055 -3.431836 -0.195877 12 1 0 2.933579 -2.521857 -1.683097 13 1 0 2.681292 -0.328289 -0.432811 14 1 0 1.909207 -2.172881 1.893344 15 1 0 1.570901 -0.083549 3.111249 16 1 0 2.062489 0.883592 1.671465 17 1 0 -0.358368 1.043659 1.921279 18 1 0 -0.561874 -0.709259 2.031621 19 1 0 -1.086093 -0.101561 -0.294487 20 1 0 0.385545 0.855039 -0.448152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525970 0.000000 3 C 2.545747 1.604955 0.000000 4 C 2.724506 2.399030 1.453580 0.000000 5 C 2.659619 3.101872 2.525533 1.424859 0.000000 6 C 1.520443 2.508605 2.901489 2.244314 1.678747 7 H 2.187232 2.814972 3.309791 2.505442 2.293402 8 H 2.206234 3.488614 3.878601 3.154430 2.153714 9 C 3.979611 4.508559 3.899385 2.545977 1.525288 10 H 4.802978 5.165373 4.251117 2.958856 2.159583 11 H 4.310478 4.704347 4.209925 2.768929 2.183580 12 H 4.236430 5.075807 4.683920 3.437936 2.163313 13 H 2.774386 3.347789 2.722280 2.114191 1.092707 14 H 3.440733 2.967675 2.193264 1.093591 2.159165 15 H 3.477602 2.211142 1.092469 2.131823 3.438618 16 H 2.820920 2.200700 1.092897 2.127852 2.758214 17 H 2.201763 1.093475 2.180407 3.330050 4.039097 18 H 2.176785 1.094422 2.219572 2.713659 3.582139 19 H 1.098192 2.155641 3.506830 3.693971 3.606639 20 H 1.095752 2.172138 2.863441 3.204026 2.903525 6 7 8 9 10 6 C 0.000000 7 H 1.094436 0.000000 8 H 1.095498 1.767631 0.000000 9 C 2.637016 2.867154 2.686187 0.000000 10 H 3.600323 3.887259 3.685950 1.093998 0.000000 11 H 2.888912 2.686991 3.064545 1.094825 1.775451 12 H 2.849126 3.171870 2.453311 1.093168 1.767282 13 H 2.212589 3.117111 2.434646 2.205075 2.559397 14 H 2.779785 2.594249 3.694889 2.744635 3.137571 15 H 3.852802 4.059092 4.881274 4.655958 4.894478 16 H 3.325958 3.998402 4.121264 4.184193 4.402620 17 H 3.478569 3.856011 4.360252 5.506369 6.100522 18 H 2.829240 2.698255 3.860095 4.790738 5.509258 19 H 2.137479 2.485078 2.567099 4.767367 5.688148 20 H 2.162566 3.087463 2.503599 4.270521 4.973711 11 12 13 14 15 11 H 0.000000 12 H 1.774023 0.000000 13 H 3.113488 2.537440 0.000000 14 H 2.536812 3.736583 3.067513 0.000000 15 H 4.818678 5.548693 3.721993 2.441936 0.000000 16 H 4.733429 4.858906 2.505903 3.068346 1.802775 17 H 5.770634 6.044944 4.082097 3.935582 2.531542 18 H 4.733915 5.413209 4.091050 2.875334 2.470999 19 H 4.973169 4.893243 3.776735 4.248387 4.319604 20 H 4.834420 4.406925 2.582819 4.119764 3.867215 16 17 18 19 20 16 H 0.000000 17 H 2.438971 0.000000 18 H 3.090982 1.768139 0.000000 19 H 3.840451 2.598218 2.460667 0.000000 20 H 2.702912 2.490620 3.081219 1.761935 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 1.191740 -1.220665 0.226332 2 6 0 1.943745 0.023799 -0.236681 3 6 0 1.125011 1.324207 0.226452 4 6 0 -0.220395 1.058923 -0.255629 5 6 0 -1.094792 0.129283 0.377952 6 6 0 -0.254357 -1.185093 -0.241947 7 1 0 -0.342143 -1.199886 -1.332756 8 1 0 -0.870628 -2.000759 0.151773 9 6 0 -2.560274 0.078469 -0.041910 10 1 0 -3.103669 0.921709 0.394553 11 1 0 -2.674005 0.119676 -1.130032 12 1 0 -3.026755 -0.842248 0.318218 13 1 0 -0.943602 0.052870 1.457448 14 1 0 -0.482118 1.389688 -1.264607 15 1 0 1.577437 2.204388 -0.236235 16 1 0 1.176737 1.380984 1.316647 17 1 0 2.940504 0.116889 0.203198 18 1 0 2.055182 0.038402 -1.325317 19 1 0 1.670177 -2.114040 -0.196755 20 1 0 1.238820 -1.321215 1.316445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264144 2.1145509 1.6147413 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.4850008000 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.46D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000129 0.000606 -0.001366 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.283083719 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0101 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 -0.000210626 -0.000195941 0.000087851 2 6 -0.000167701 0.000177399 -0.000267605 3 6 -0.000175181 -0.000192686 0.000828387 4 6 -0.001123154 0.000155166 -0.000736409 5 6 0.001643133 -0.001050129 0.000318022 6 6 -0.001372380 0.000138641 -0.000283979 7 1 0.000140451 -0.000145347 0.000128361 8 1 0.000139539 0.000001200 0.000012734 9 6 -0.000110394 0.000042677 -0.000109640 10 1 0.000099632 -0.000010387 0.000034839 11 1 -0.000043442 -0.000038705 0.000064603 12 1 0.000022955 0.000035791 -0.000090049 13 1 0.000154315 0.000440397 -0.000091241 14 1 0.000448568 0.000104761 0.000057803 15 1 0.000145654 0.000098143 0.000104123 16 1 0.000330308 0.000286958 -0.000048335 17 1 -0.000054031 0.000047283 0.000016224 18 1 0.000054477 -0.000175026 0.000131964 19 1 0.000034668 0.000148779 -0.000067677 20 1 0.000043210 0.000131028 -0.000089977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643133 RMS 0.000400228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104892 RMS 0.000167484 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -5.46D-05 DEPred=-3.18D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 9.65D-02 DXNew= 3.3941D+00 2.8958D-01 Trust test= 1.72D+00 RLast= 9.65D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00277 0.00300 0.00547 0.00822 0.01504 Eigenvalues --- 0.01734 0.02435 0.03231 0.03697 0.04075 Eigenvalues --- 0.04200 0.04806 0.04898 0.05348 0.05482 Eigenvalues --- 0.05589 0.05653 0.06461 0.06657 0.07134 Eigenvalues --- 0.07447 0.07627 0.07960 0.08536 0.08885 Eigenvalues --- 0.11484 0.12062 0.12996 0.15377 0.15518 Eigenvalues --- 0.15954 0.16072 0.16185 0.19618 0.21026 Eigenvalues --- 0.23069 0.26870 0.28247 0.28579 0.28860 Eigenvalues --- 0.31769 0.31864 0.31924 0.31954 0.31985 Eigenvalues --- 0.32000 0.32010 0.32069 0.32128 0.32166 Eigenvalues --- 0.32227 0.33283 0.34872 0.43391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-4.12799472D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62963 -0.12572 -1.05085 0.34670 0.11543 RFO-DIIS coefs: 0.08481 Iteration 1 RMS(Cart)= 0.00895526 RMS(Int)= 0.00005993 Iteration 2 RMS(Cart)= 0.00005847 RMS(Int)= 0.00004345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88366 0.00017 0.00209 -0.00042 0.00164 2.88530 R2 2.87322 0.00020 -0.00040 -0.00035 -0.00078 2.87244 R3 2.07528 -0.00002 -0.00023 -0.00005 -0.00028 2.07500 R4 2.07067 0.00016 -0.00044 0.00047 0.00003 2.07070 R5 3.03292 0.00033 -0.01254 0.00314 -0.00937 3.02355 R6 2.06637 0.00007 -0.00031 0.00013 -0.00018 2.06619 R7 2.06816 0.00016 -0.00002 0.00029 0.00027 2.06843 R8 2.74687 0.00038 0.00524 0.00011 0.00538 2.75225 R9 2.06447 0.00010 0.00066 -0.00021 0.00045 2.06492 R10 2.06528 0.00041 -0.00009 0.00080 0.00071 2.06598 R11 2.69259 0.00008 -0.00495 -0.00022 -0.00514 2.68746 R12 2.06659 -0.00011 -0.00056 0.00021 -0.00034 2.06624 R13 3.17237 0.00110 0.01271 0.00431 0.01700 3.18937 R14 2.88238 -0.00000 -0.00098 -0.00110 -0.00208 2.88030 R15 2.06492 0.00047 -0.00129 0.00098 -0.00031 2.06461 R16 2.06818 0.00011 -0.00036 0.00022 -0.00014 2.06804 R17 2.07019 -0.00000 0.00003 -0.00002 0.00001 2.07020 R18 2.06736 0.00010 0.00009 0.00014 0.00022 2.06758 R19 2.06892 0.00007 -0.00025 0.00016 -0.00009 2.06883 R20 2.06579 0.00009 -0.00010 0.00012 0.00003 2.06582 A1 1.93497 -0.00009 -0.00244 0.00056 -0.00196 1.93301 A2 1.90904 0.00005 0.00205 0.00024 0.00232 1.91137 A3 1.93427 0.00003 0.00104 -0.00020 0.00084 1.93511 A4 1.89097 0.00002 -0.00128 0.00040 -0.00085 1.89013 A5 1.92774 0.00006 0.00009 -0.00037 -0.00026 1.92748 A6 1.86493 -0.00007 0.00064 -0.00065 -0.00003 1.86490 A7 1.89845 0.00019 -0.00296 0.00023 -0.00281 1.89564 A8 1.97859 0.00000 -0.00145 0.00028 -0.00115 1.97744 A9 1.94215 -0.00005 -0.00269 0.00054 -0.00213 1.94002 A10 1.85454 -0.00007 0.00742 -0.00048 0.00697 1.86151 A11 1.90516 -0.00012 0.00127 -0.00104 0.00023 1.90539 A12 1.88199 0.00005 -0.00098 0.00037 -0.00066 1.88134 A13 1.80143 -0.00015 0.01047 -0.00122 0.00925 1.81068 A14 1.89581 0.00011 0.00218 0.00092 0.00316 1.89897 A15 1.88157 0.00015 0.00355 -0.00019 0.00338 1.88495 A16 1.97131 0.00013 -0.00578 0.00080 -0.00501 1.96630 A17 1.96505 -0.00011 -0.00529 0.00019 -0.00520 1.95985 A18 1.94016 -0.00011 -0.00326 -0.00053 -0.00387 1.93629 A19 2.14076 0.00043 -0.00041 0.00262 0.00229 2.14305 A20 2.06270 -0.00016 0.00170 -0.00125 0.00043 2.06313 A21 2.04961 -0.00021 0.00032 -0.00101 -0.00069 2.04892 A22 1.61022 -0.00032 -0.01677 -0.00090 -0.01763 1.59259 A23 2.08168 0.00026 0.00467 0.00137 0.00587 2.08755 A24 1.98232 -0.00010 0.00622 -0.00091 0.00514 1.98746 A25 1.93186 0.00014 -0.00020 0.00004 -0.00006 1.93180 A26 1.81396 0.00004 -0.00169 -0.00119 -0.00283 1.81114 A27 1.98509 -0.00007 0.00234 0.00083 0.00304 1.98813 A28 1.96139 0.00014 0.00280 -0.00022 0.00247 1.96386 A29 1.96377 0.00004 0.00133 0.00105 0.00239 1.96617 A30 1.98989 0.00005 0.00287 0.00007 0.00294 1.99283 A31 1.91608 -0.00018 0.00327 -0.00126 0.00200 1.91809 A32 1.74022 -0.00012 -0.01060 -0.00066 -0.01119 1.72902 A33 1.87866 0.00004 -0.00084 0.00080 -0.00007 1.87858 A34 1.91955 0.00002 -0.00134 -0.00017 -0.00151 1.91805 A35 1.95211 -0.00006 0.00042 -0.00004 0.00037 1.95247 A36 1.92556 -0.00001 0.00194 -0.00081 0.00112 1.92668 A37 1.89221 0.00001 -0.00052 0.00012 -0.00040 1.89181 A38 1.88158 -0.00000 -0.00075 0.00038 -0.00036 1.88122 A39 1.89103 0.00005 0.00019 0.00057 0.00075 1.89179 D1 0.92861 0.00003 -0.00942 0.00095 -0.00848 0.92013 D2 2.98749 0.00007 -0.00301 0.00067 -0.00236 2.98513 D3 -1.17079 0.00009 -0.00738 0.00176 -0.00563 -1.17643 D4 3.01280 0.00003 -0.01121 0.00194 -0.00926 3.00354 D5 -1.21150 0.00007 -0.00479 0.00166 -0.00314 -1.21464 D6 0.91340 0.00009 -0.00917 0.00275 -0.00642 0.90698 D7 -1.21865 -0.00001 -0.00856 0.00118 -0.00737 -1.22602 D8 0.84023 0.00003 -0.00214 0.00090 -0.00124 0.83898 D9 2.96513 0.00006 -0.00652 0.00198 -0.00452 2.96061 D10 -1.06931 0.00002 -0.01064 -0.00044 -0.01103 -1.08034 D11 1.10426 -0.00009 -0.00305 -0.00147 -0.00450 1.09976 D12 -3.03320 0.00005 -0.00089 0.00049 -0.00035 -3.03356 D13 3.11887 0.00000 -0.01087 -0.00132 -0.01217 3.10669 D14 -0.99075 -0.00010 -0.00328 -0.00236 -0.00564 -0.99639 D15 1.15497 0.00003 -0.00112 -0.00039 -0.00149 1.15348 D16 1.08172 0.00004 -0.01094 -0.00057 -0.01150 1.07022 D17 -3.02790 -0.00007 -0.00335 -0.00160 -0.00496 -3.03286 D18 -0.88218 0.00006 -0.00119 0.00036 -0.00082 -0.88299 D19 -0.89313 0.00016 0.01169 0.00104 0.01270 -0.88043 D20 -2.98954 0.00005 0.01178 0.00033 0.01210 -2.97744 D21 1.18957 0.00003 0.01240 0.00055 0.01296 1.20253 D22 -3.02895 0.00009 0.01072 0.00086 0.01157 -3.01738 D23 1.15783 -0.00002 0.01081 0.00015 0.01097 1.16879 D24 -0.94625 -0.00004 0.01143 0.00037 0.01183 -0.93442 D25 1.22900 0.00014 0.00735 0.00120 0.00851 1.23752 D26 -0.86741 0.00003 0.00744 0.00049 0.00791 -0.85950 D27 -2.97149 0.00001 0.00806 0.00071 0.00878 -2.96271 D28 1.31091 0.00011 0.00487 0.00013 0.00501 1.31592 D29 -1.56258 -0.00013 -0.00263 -0.00124 -0.00386 -1.56644 D30 -2.92842 0.00021 0.01103 0.00088 0.01184 -2.91657 D31 0.48128 -0.00003 0.00353 -0.00050 0.00297 0.48425 D32 -0.71316 0.00007 -0.00291 0.00098 -0.00188 -0.71503 D33 2.69654 -0.00017 -0.01041 -0.00039 -0.01075 2.68579 D34 -1.30709 -0.00001 -0.00582 -0.00024 -0.00600 -1.31310 D35 2.96368 -0.00005 0.00363 -0.00014 0.00356 2.96724 D36 0.54763 -0.00014 -0.01434 -0.00212 -0.01653 0.53111 D37 1.56829 0.00023 0.00183 0.00109 0.00296 1.57124 D38 -0.44413 0.00020 0.01128 0.00119 0.01252 -0.43161 D39 -2.86018 0.00011 -0.00669 -0.00080 -0.00757 -2.86774 D40 1.06650 -0.00016 0.01590 -0.00139 0.01452 1.08102 D41 -1.13315 -0.00017 0.00959 -0.00164 0.00797 -1.12518 D42 -3.10266 -0.00010 0.01433 -0.00180 0.01254 -3.09012 D43 -3.07790 0.00001 0.01300 -0.00029 0.01275 -3.06514 D44 1.00564 0.00001 0.00669 -0.00054 0.00620 1.01184 D45 -0.96387 0.00007 0.01143 -0.00070 0.01077 -0.95310 D46 -0.94021 0.00003 0.01466 0.00001 0.01464 -0.92557 D47 -3.13985 0.00002 0.00835 -0.00024 0.00808 -3.13177 D48 1.17382 0.00009 0.01309 -0.00040 0.01266 1.18648 D49 -1.33971 -0.00007 -0.01011 -0.00098 -0.01112 -1.35082 D50 0.76388 -0.00009 -0.01140 -0.00097 -0.01240 0.75148 D51 2.87009 -0.00007 -0.00956 -0.00084 -0.01043 2.85966 D52 3.10971 0.00010 0.00869 -0.00061 0.00812 3.11783 D53 -1.06989 0.00009 0.00740 -0.00060 0.00683 -1.06305 D54 1.03632 0.00011 0.00924 -0.00047 0.00881 1.04513 D55 1.07526 0.00001 0.00946 0.00034 0.00979 1.08505 D56 -3.10434 -0.00001 0.00817 0.00034 0.00851 -3.09583 D57 -0.99813 0.00001 0.01001 0.00047 0.01048 -0.98765 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.037244 0.001800 NO RMS Displacement 0.008957 0.001200 NO Predicted change in Energy=-2.053543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039947 -0.034333 0.029864 2 6 0 0.012613 0.095287 1.550280 3 6 0 1.537885 -0.018098 2.020036 4 6 0 2.014360 -1.225795 1.360016 5 6 0 2.322822 -1.274594 -0.027412 6 6 0 0.683624 -1.289873 -0.429006 7 1 0 0.216881 -2.206068 -0.054360 8 1 0 0.773269 -1.383925 -1.516775 9 6 0 3.028651 -2.498471 -0.599320 10 1 0 4.093919 -2.463287 -0.352221 11 1 0 2.612928 -3.430854 -0.203876 12 1 0 2.938935 -2.515512 -1.688682 13 1 0 2.681424 -0.326160 -0.434268 14 1 0 1.906309 -2.178718 1.885188 15 1 0 1.566039 -0.094805 3.109683 16 1 0 2.064266 0.876829 1.677591 17 1 0 -0.357047 1.057353 1.915328 18 1 0 -0.572152 -0.693221 2.034406 19 1 0 -1.086226 -0.100653 -0.296637 20 1 0 0.387786 0.851691 -0.452542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526836 0.000000 3 C 2.539803 1.599994 0.000000 4 C 2.721960 2.405920 1.456430 0.000000 5 C 2.669120 3.114924 2.527242 1.422142 0.000000 6 C 1.520032 2.507289 2.888768 2.230597 1.687744 7 H 2.188490 2.812976 3.291714 2.488439 2.302902 8 H 2.207897 3.489053 3.867706 3.137075 2.152038 9 C 3.985491 4.521598 3.903289 2.547055 1.524188 10 H 4.809850 5.179080 4.259092 2.964407 2.157609 11 H 4.316102 4.719361 4.212886 2.768813 2.182833 12 H 4.240683 5.086306 4.685575 3.436971 2.163167 13 H 2.776048 3.352402 2.725104 2.115130 1.092545 14 H 3.439263 2.978145 2.195951 1.093409 2.156145 15 H 3.473922 2.209299 1.092706 2.131071 3.435984 16 H 2.823638 2.199158 1.093270 2.127057 2.757264 17 H 2.201659 1.093380 2.181359 3.338370 4.048940 18 H 2.176135 1.094565 2.215457 2.725524 3.601383 19 H 1.098045 2.157996 3.501393 3.691082 3.615554 20 H 1.095768 2.173522 2.862325 3.201103 2.906232 6 7 8 9 10 6 C 0.000000 7 H 1.094360 0.000000 8 H 1.095501 1.767525 0.000000 9 C 2.643646 2.878981 2.677813 0.000000 10 H 3.607340 3.896961 3.680750 1.094117 0.000000 11 H 2.890795 2.695087 3.049257 1.094778 1.775253 12 H 2.859266 3.190038 2.449521 1.093182 1.767156 13 H 2.218101 3.122876 2.435517 2.206070 2.563042 14 H 2.764145 2.572307 3.672714 2.744936 3.142072 15 H 3.837859 4.035942 4.867692 4.655486 4.897414 16 H 3.322426 3.989579 4.120880 4.184138 4.404089 17 H 3.476833 3.854735 4.360823 5.516366 6.111283 18 H 2.828669 2.697077 3.859807 4.812611 5.531848 19 H 2.136384 2.487883 2.567732 4.772144 5.693771 20 H 2.162029 3.088308 2.505826 4.268407 4.973386 11 12 13 14 15 11 H 0.000000 12 H 1.774480 0.000000 13 H 3.113984 2.536361 0.000000 14 H 2.536009 3.735277 3.068004 0.000000 15 H 4.817144 5.546979 3.722526 2.440874 0.000000 16 H 4.732555 4.858479 2.507591 3.066662 1.800886 17 H 5.784097 6.051261 4.082526 3.949158 2.540121 18 H 4.759126 5.432298 4.100590 2.893396 2.467019 19 H 4.978211 4.896045 3.776902 4.246644 4.317125 20 H 4.832523 4.401643 2.578458 4.117557 3.869572 16 17 18 19 20 16 H 0.000000 17 H 2.439645 0.000000 18 H 3.089186 1.767755 0.000000 19 H 3.844301 2.601052 2.459506 0.000000 20 H 2.710846 2.490759 3.081094 1.761811 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 1.195670 -1.217937 0.228338 2 6 0 1.951612 0.027707 -0.227898 3 6 0 1.123271 1.320824 0.221189 4 6 0 -0.225140 1.052024 -0.259146 5 6 0 -1.101524 0.132603 0.380465 6 6 0 -0.246376 -1.178456 -0.250664 7 1 0 -0.328393 -1.186116 -1.341919 8 1 0 -0.869689 -1.992752 0.134726 9 6 0 -2.565793 0.072183 -0.038363 10 1 0 -3.112674 0.913803 0.397168 11 1 0 -2.680674 0.111505 -1.126387 12 1 0 -3.027917 -0.849808 0.324157 13 1 0 -0.945559 0.050081 1.458666 14 1 0 -0.489343 1.380091 -1.268161 15 1 0 1.568072 2.203394 -0.244889 16 1 0 1.169137 1.389621 1.311328 17 1 0 2.944260 0.119855 0.221144 18 1 0 2.074142 0.039180 -1.315523 19 1 0 1.674314 -2.112105 -0.192456 20 1 0 1.234007 -1.320439 1.318628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6520700 2.1047308 1.6124344 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.4353086043 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.44D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000139 0.000492 -0.001066 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=38532487. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -274.283112179 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0102 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 -0.000070504 -0.000176842 0.000206698 2 6 -0.000475371 0.000033850 -0.000543002 3 6 0.000347215 -0.000096368 0.000829216 4 6 -0.000895973 0.000105196 -0.000400154 5 6 0.001169302 -0.000826699 0.000065801 6 6 -0.000957176 0.000073045 -0.000306070 7 1 0.000124867 -0.000127272 0.000116777 8 1 0.000061144 0.000054540 0.000008797 9 6 -0.000105571 0.000056258 -0.000034097 10 1 0.000087753 0.000004843 0.000031939 11 1 -0.000034825 -0.000053800 0.000063945 12 1 0.000001144 0.000034841 -0.000083885 13 1 0.000108361 0.000382058 -0.000058259 14 1 0.000278688 0.000054390 0.000058888 15 1 0.000084505 0.000084993 0.000063287 16 1 0.000184059 0.000243912 -0.000046736 17 1 0.000005273 0.000066708 0.000023580 18 1 0.000071680 -0.000147233 0.000127662 19 1 -0.000028312 0.000122822 -0.000049603 20 1 0.000043741 0.000110758 -0.000074784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169302 RMS 0.000316250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769519 RMS 0.000131861 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -2.85D-05 DEPred=-2.05D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 3.3941D+00 2.3276D-01 Trust test= 1.39D+00 RLast= 7.76D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 0 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00276 0.00294 0.00546 0.00810 0.01267 Eigenvalues --- 0.01728 0.02448 0.03245 0.03681 0.04064 Eigenvalues --- 0.04207 0.04716 0.04900 0.05335 0.05472 Eigenvalues --- 0.05601 0.05659 0.06473 0.06626 0.07164 Eigenvalues --- 0.07540 0.07661 0.07938 0.08387 0.08868 Eigenvalues --- 0.11519 0.12054 0.12890 0.15191 0.15432 Eigenvalues --- 0.15937 0.16056 0.16096 0.19416 0.20029 Eigenvalues --- 0.22398 0.26903 0.28160 0.28580 0.28978 Eigenvalues --- 0.31778 0.31853 0.31925 0.31951 0.31981 Eigenvalues --- 0.31996 0.32004 0.32071 0.32127 0.32156 Eigenvalues --- 0.32251 0.33432 0.34747 0.40279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-1.86881384D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.29567 -1.85506 0.28200 0.52181 -0.21157 RFO-DIIS coefs: -0.00015 -0.03271 Iteration 1 RMS(Cart)= 0.00357210 RMS(Int)= 0.00003268 Iteration 2 RMS(Cart)= 0.00001695 RMS(Int)= 0.00003031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88530 -0.00000 0.00055 -0.00067 -0.00012 2.88518 R2 2.87244 0.00010 -0.00044 -0.00024 -0.00066 2.87178 R3 2.07500 0.00003 0.00002 0.00010 0.00013 2.07513 R4 2.07070 0.00014 0.00052 -0.00018 0.00034 2.07104 R5 3.02355 0.00054 -0.00062 0.00029 -0.00033 3.02322 R6 2.06619 0.00006 0.00020 -0.00018 0.00003 2.06621 R7 2.06843 0.00012 0.00052 -0.00019 0.00034 2.06877 R8 2.75225 0.00028 0.00236 0.00039 0.00273 2.75498 R9 2.06492 0.00006 0.00025 -0.00010 0.00015 2.06507 R10 2.06598 0.00030 0.00096 -0.00020 0.00076 2.06674 R11 2.68746 0.00023 -0.00244 -0.00005 -0.00249 2.68497 R12 2.06624 -0.00005 -0.00021 -0.00005 -0.00026 2.06599 R13 3.18937 0.00077 0.01193 0.00298 0.01491 3.20428 R14 2.88030 -0.00005 -0.00148 -0.00021 -0.00169 2.87861 R15 2.06461 0.00039 0.00070 -0.00012 0.00057 2.06518 R16 2.06804 0.00009 0.00023 -0.00021 0.00002 2.06806 R17 2.07020 -0.00001 0.00008 -0.00030 -0.00021 2.06998 R18 2.06758 0.00009 0.00041 -0.00005 0.00036 2.06794 R19 2.06883 0.00008 0.00022 -0.00007 0.00015 2.06898 R20 2.06582 0.00008 0.00027 -0.00006 0.00021 2.06603 A1 1.93301 -0.00003 -0.00050 -0.00009 -0.00055 1.93247 A2 1.91137 0.00001 0.00115 0.00015 0.00129 1.91265 A3 1.93511 0.00001 0.00026 -0.00007 0.00019 1.93530 A4 1.89013 0.00001 0.00008 0.00027 0.00033 1.89045 A5 1.92748 0.00004 -0.00026 -0.00017 -0.00044 1.92704 A6 1.86490 -0.00004 -0.00072 -0.00008 -0.00079 1.86410 A7 1.89564 0.00021 -0.00113 -0.00021 -0.00127 1.89437 A8 1.97744 -0.00001 -0.00003 -0.00022 -0.00025 1.97718 A9 1.94002 -0.00002 -0.00038 0.00051 0.00010 1.94012 A10 1.86151 -0.00011 0.00225 0.00001 0.00223 1.86374 A11 1.90539 -0.00013 -0.00087 -0.00038 -0.00124 1.90415 A12 1.88134 0.00006 0.00018 0.00025 0.00047 1.88181 A13 1.81068 -0.00025 0.00091 0.00003 0.00099 1.81167 A14 1.89897 0.00012 0.00174 0.00009 0.00176 1.90073 A15 1.88495 0.00009 0.00175 -0.00032 0.00139 1.88634 A16 1.96630 0.00013 -0.00157 0.00015 -0.00133 1.96497 A17 1.95985 0.00000 -0.00115 0.00008 -0.00097 1.95888 A18 1.93629 -0.00009 -0.00146 -0.00005 -0.00141 1.93488 A19 2.14305 0.00027 0.00269 0.00068 0.00333 2.14638 A20 2.06313 -0.00010 -0.00009 -0.00027 -0.00038 2.06275 A21 2.04892 -0.00013 -0.00053 -0.00017 -0.00072 2.04820 A22 1.59259 -0.00018 -0.00991 -0.00091 -0.01081 1.58178 A23 2.08755 0.00018 0.00317 0.00069 0.00388 2.09142 A24 1.98746 -0.00010 0.00240 -0.00003 0.00241 1.98987 A25 1.93180 0.00004 -0.00035 -0.00026 -0.00066 1.93114 A26 1.81114 0.00004 -0.00152 -0.00070 -0.00224 1.80890 A27 1.98813 -0.00001 0.00218 0.00057 0.00279 1.99093 A28 1.96386 0.00010 0.00040 0.00043 0.00093 1.96479 A29 1.96617 0.00004 0.00202 0.00064 0.00267 1.96884 A30 1.99283 0.00001 0.00181 -0.00011 0.00166 1.99450 A31 1.91809 -0.00017 -0.00046 -0.00014 -0.00061 1.91748 A32 1.72902 -0.00004 -0.00568 -0.00133 -0.00706 1.72197 A33 1.87858 0.00004 0.00099 0.00028 0.00126 1.87984 A34 1.91805 -0.00000 -0.00054 -0.00033 -0.00088 1.91717 A35 1.95247 -0.00003 0.00011 0.00007 0.00018 1.95265 A36 1.92668 -0.00003 0.00003 0.00046 0.00049 1.92718 A37 1.89181 0.00001 -0.00025 -0.00011 -0.00035 1.89146 A38 1.88122 0.00001 -0.00010 -0.00014 -0.00024 1.88098 A39 1.89179 0.00004 0.00076 0.00003 0.00079 1.89257 D1 0.92013 0.00004 -0.00257 0.00080 -0.00175 0.91838 D2 2.98513 0.00003 -0.00053 0.00053 0.00003 2.98516 D3 -1.17643 0.00008 -0.00056 0.00109 0.00054 -1.17589 D4 3.00354 0.00005 -0.00205 0.00118 -0.00087 3.00267 D5 -1.21464 0.00004 -0.00002 0.00091 0.00091 -1.21373 D6 0.90698 0.00009 -0.00005 0.00147 0.00142 0.90840 D7 -1.22602 0.00001 -0.00206 0.00113 -0.00093 -1.22696 D8 0.83898 0.00000 -0.00003 0.00086 0.00084 0.83983 D9 2.96061 0.00005 -0.00005 0.00142 0.00135 2.96196 D10 -1.08034 0.00004 -0.00485 -0.00032 -0.00519 -1.08554 D11 1.09976 -0.00008 -0.00346 0.00034 -0.00313 1.09663 D12 -3.03356 0.00002 0.00094 0.00116 0.00208 -3.03148 D13 3.10669 0.00003 -0.00602 -0.00062 -0.00665 3.10005 D14 -0.99639 -0.00008 -0.00463 0.00004 -0.00459 -1.00097 D15 1.15348 0.00001 -0.00022 0.00085 0.00062 1.15410 D16 1.07022 0.00005 -0.00505 -0.00058 -0.00564 1.06458 D17 -3.03286 -0.00006 -0.00366 0.00008 -0.00358 -3.03644 D18 -0.88299 0.00003 0.00074 0.00089 0.00163 -0.88136 D19 -0.88043 0.00009 0.00524 -0.00058 0.00468 -0.87575 D20 -2.97744 0.00001 0.00562 -0.00081 0.00484 -2.97260 D21 1.20253 0.00000 0.00534 -0.00062 0.00471 1.20724 D22 -3.01738 0.00005 0.00460 -0.00021 0.00439 -3.01299 D23 1.16879 -0.00002 0.00498 -0.00044 0.00455 1.17334 D24 -0.93442 -0.00003 0.00470 -0.00024 0.00442 -0.93000 D25 1.23752 0.00011 0.00356 -0.00032 0.00327 1.24079 D26 -0.85950 0.00003 0.00394 -0.00055 0.00343 -0.85607 D27 -2.96271 0.00002 0.00366 -0.00035 0.00330 -2.95941 D28 1.31592 0.00006 0.00638 0.00073 0.00714 1.32306 D29 -1.56644 -0.00012 -0.00269 -0.00035 -0.00303 -1.56947 D30 -2.91657 0.00012 0.00816 0.00093 0.00918 -2.90740 D31 0.48425 -0.00006 -0.00092 -0.00015 -0.00100 0.48326 D32 -0.71503 0.00010 0.00440 0.00105 0.00540 -0.70964 D33 2.68579 -0.00008 -0.00467 -0.00003 -0.00477 2.68102 D34 -1.31310 -0.00007 -0.00667 0.00058 -0.00612 -1.31922 D35 2.96724 -0.00006 -0.00078 0.00127 0.00045 2.96768 D36 0.53111 -0.00013 -0.01268 -0.00062 -0.01328 0.51782 D37 1.57124 0.00011 0.00238 0.00163 0.00401 1.57525 D38 -0.43161 0.00012 0.00828 0.00232 0.01058 -0.42103 D39 -2.86774 0.00005 -0.00363 0.00044 -0.00315 -2.87089 D40 1.08102 -0.00014 0.00565 -0.00067 0.00496 1.08598 D41 -1.12518 -0.00013 0.00294 -0.00173 0.00121 -1.12397 D42 -3.09012 -0.00011 0.00462 -0.00139 0.00322 -3.08690 D43 -3.06514 -0.00001 0.00453 -0.00040 0.00411 -3.06103 D44 1.01184 -0.00001 0.00182 -0.00146 0.00036 1.01220 D45 -0.95310 0.00002 0.00349 -0.00112 0.00237 -0.95073 D46 -0.92557 0.00002 0.00603 -0.00029 0.00574 -0.91982 D47 -3.13177 0.00002 0.00332 -0.00135 0.00199 -3.12978 D48 1.18648 0.00005 0.00500 -0.00100 0.00400 1.19048 D49 -1.35082 -0.00004 -0.00508 -0.00204 -0.00710 -1.35792 D50 0.75148 -0.00005 -0.00568 -0.00235 -0.00802 0.74346 D51 2.85966 -0.00004 -0.00463 -0.00195 -0.00656 2.85310 D52 3.11783 0.00006 0.00610 -0.00108 0.00500 3.12282 D53 -1.06305 0.00005 0.00549 -0.00139 0.00408 -1.05898 D54 1.04513 0.00007 0.00655 -0.00099 0.00554 1.05066 D55 1.08505 -0.00001 0.00687 -0.00038 0.00650 1.09155 D56 -3.09583 -0.00002 0.00626 -0.00069 0.00558 -3.09025 D57 -0.98765 -0.00000 0.00732 -0.00029 0.00703 -0.98061 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.014206 0.001800 NO RMS Displacement 0.003576 0.001200 NO Predicted change in Energy=-7.284258D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041555 -0.033840 0.030685 2 6 0 0.010384 0.098620 1.550815 3 6 0 1.535389 -0.018814 2.019840 4 6 0 2.011228 -1.226681 1.356493 5 6 0 2.328965 -1.274893 -0.027508 6 6 0 0.680540 -1.291148 -0.424498 7 1 0 0.216128 -2.207304 -0.046843 8 1 0 0.773617 -1.388470 -1.511576 9 6 0 3.031730 -2.498480 -0.601431 10 1 0 4.097181 -2.465082 -0.354032 11 1 0 2.614907 -3.430859 -0.206912 12 1 0 2.942449 -2.513573 -1.690969 13 1 0 2.683076 -0.325052 -0.435827 14 1 0 1.904462 -2.180023 1.880884 15 1 0 1.565579 -0.098686 3.109285 16 1 0 2.064817 0.875845 1.680121 17 1 0 -0.358225 1.061973 1.913565 18 1 0 -0.575344 -0.688563 2.036336 19 1 0 -1.087424 -0.098543 -0.297679 20 1 0 0.388435 0.850367 -0.453454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526773 0.000000 3 C 2.538447 1.599817 0.000000 4 C 2.719293 2.407812 1.457874 0.000000 5 C 2.676371 3.123053 2.529651 1.420824 0.000000 6 C 1.519682 2.506476 2.885202 2.224143 1.695632 7 H 2.190059 2.812850 3.286506 2.480596 2.309512 8 H 2.208641 3.488868 3.863568 3.127887 2.152781 9 C 3.989875 4.528313 3.906257 2.548011 1.523296 10 H 4.815400 5.186803 4.264068 2.968288 2.156329 11 H 4.318910 4.725502 4.214954 2.768946 2.182232 12 H 4.244697 5.092124 4.687617 3.436610 2.162821 13 H 2.779577 3.357011 2.727869 2.115827 1.092847 14 H 3.437488 2.981391 2.196896 1.093273 2.154397 15 H 3.473451 2.210518 1.092785 2.131491 3.435941 16 H 2.825769 2.200339 1.093672 2.127963 2.758886 17 H 2.201437 1.093394 2.182926 3.341044 4.055823 18 H 2.176287 1.094744 2.214504 2.728023 3.610851 19 H 1.098112 2.158931 3.500914 3.689258 3.623327 20 H 1.095949 2.173739 2.861497 3.197420 2.909264 6 7 8 9 10 6 C 0.000000 7 H 1.094370 0.000000 8 H 1.095388 1.768255 0.000000 9 C 2.648972 2.884435 2.675736 0.000000 10 H 3.613381 3.901716 3.680364 1.094306 0.000000 11 H 2.892660 2.697563 3.043658 1.094859 1.775248 12 H 2.866096 3.198402 2.449872 1.093295 1.767246 13 H 2.223425 3.127301 2.436006 2.207436 2.566342 14 H 2.757330 2.562684 3.662534 2.744820 3.143903 15 H 3.833129 4.028453 4.862417 4.655966 4.899327 16 H 3.322875 3.988216 4.120832 4.186463 4.407957 17 H 3.476025 3.855030 4.360886 5.522121 6.118232 18 H 2.827729 2.696782 3.859694 4.821265 5.540972 19 H 2.136372 2.491794 2.569227 4.776965 5.699457 20 H 2.161538 3.089397 2.506068 4.268921 4.975629 11 12 13 14 15 11 H 0.000000 12 H 1.775140 0.000000 13 H 3.114977 2.536194 0.000000 14 H 2.535393 3.734543 3.068275 0.000000 15 H 4.816807 5.547061 3.723957 2.440445 0.000000 16 H 4.734047 4.860314 2.510306 3.066652 1.800405 17 H 5.789773 6.055712 4.085706 3.953652 2.545171 18 H 4.767604 5.440435 4.106218 2.897940 2.466319 19 H 4.981949 4.900357 3.779822 4.246184 4.318082 20 H 4.831859 4.401196 2.578236 4.114698 3.870333 16 17 18 19 20 16 H 0.000000 17 H 2.441366 0.000000 18 H 3.089451 1.768216 0.000000 19 H 3.846784 2.601563 2.461295 0.000000 20 H 2.713494 2.490995 3.081595 1.761492 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 1.198557 -1.216333 0.229602 2 6 0 1.955203 0.029344 -0.225166 3 6 0 1.122298 1.320948 0.219183 4 6 0 -0.226704 1.046971 -0.260949 5 6 0 -1.106344 0.135349 0.382416 6 6 0 -0.241628 -1.177111 -0.253890 7 1 0 -0.322994 -1.182029 -1.345219 8 1 0 -0.868027 -1.989326 0.130565 9 6 0 -2.569055 0.069251 -0.037750 10 1 0 -3.118352 0.910859 0.395235 11 1 0 -2.682998 0.106068 -1.126042 12 1 0 -3.029423 -0.852833 0.327100 13 1 0 -0.947918 0.050135 1.460356 14 1 0 -0.492110 1.373958 -1.269853 15 1 0 1.562955 2.204654 -0.248860 16 1 0 1.166517 1.394767 1.309464 17 1 0 2.946472 0.121991 0.226843 18 1 0 2.080503 0.040582 -1.312657 19 1 0 1.678459 -2.111452 -0.187897 20 1 0 1.232949 -1.317892 1.320293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6603574 2.0989390 1.6104437 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.3252174229 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.43D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000393 0.000242 -0.000606 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=38532487. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -274.283126049 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0102 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 0.000025307 -0.000061192 0.000097379 2 6 -0.000028901 0.000067881 -0.000072086 3 6 -0.000117979 -0.000051271 0.000085962 4 6 0.000055142 0.000078763 -0.000082913 5 6 0.000189550 -0.000217971 0.000099647 6 6 -0.000270046 -0.000000212 -0.000163373 7 1 0.000077642 -0.000019855 0.000047776 8 1 0.000006535 0.000037690 -0.000013371 9 6 -0.000045923 0.000009707 -0.000017028 10 1 0.000014206 0.000017740 0.000008321 11 1 -0.000002599 -0.000004687 0.000015349 12 1 -0.000006246 0.000000484 -0.000007613 13 1 0.000020660 0.000080407 0.000004507 14 1 -0.000006299 -0.000005153 0.000002333 15 1 0.000016340 0.000010671 -0.000000776 16 1 0.000052693 0.000030668 -0.000011083 17 1 -0.000025946 0.000010202 0.000008301 18 1 0.000025082 -0.000025326 0.000030384 19 1 0.000008587 0.000018825 -0.000013375 20 1 0.000012196 0.000022628 -0.000018342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270046 RMS 0.000069184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167174 RMS 0.000025943 Search for a local minimum. Step number 17 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 9 10 11 12 13 14 15 16 17 DE= -1.39D-05 DEPred=-7.28D-06 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 3.3941D+00 1.2830D-01 Trust test= 1.90D+00 RLast= 4.28D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00257 0.00317 0.00547 0.00778 0.01210 Eigenvalues --- 0.01728 0.02460 0.03196 0.03486 0.04069 Eigenvalues --- 0.04192 0.04581 0.04902 0.05318 0.05465 Eigenvalues --- 0.05607 0.05660 0.06413 0.06619 0.07182 Eigenvalues --- 0.07583 0.07699 0.07782 0.08065 0.08861 Eigenvalues --- 0.11490 0.12103 0.12724 0.14193 0.15451 Eigenvalues --- 0.15926 0.16033 0.16124 0.18395 0.19556 Eigenvalues --- 0.21717 0.26859 0.28177 0.28587 0.29061 Eigenvalues --- 0.31755 0.31830 0.31926 0.31938 0.31970 Eigenvalues --- 0.31989 0.32003 0.32070 0.32115 0.32145 Eigenvalues --- 0.32266 0.33119 0.34636 0.36498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.33431334D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54623 -0.81052 0.30539 0.10701 -0.15716 RFO-DIIS coefs: 0.06774 -0.03624 -0.02245 Iteration 1 RMS(Cart)= 0.00174297 RMS(Int)= 0.00002154 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00002145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88518 -0.00002 -0.00022 0.00016 -0.00006 2.88512 R2 2.87178 0.00001 -0.00035 0.00005 -0.00031 2.87148 R3 2.07513 -0.00001 -0.00003 0.00002 -0.00001 2.07512 R4 2.07104 0.00003 0.00003 0.00007 0.00010 2.07114 R5 3.02322 0.00002 -0.00130 -0.00058 -0.00187 3.02135 R6 2.06621 0.00002 -0.00011 0.00013 0.00002 2.06624 R7 2.06877 0.00002 0.00000 0.00007 0.00008 2.06884 R8 2.75498 0.00005 0.00139 -0.00009 0.00131 2.75630 R9 2.06507 -0.00000 -0.00003 0.00006 0.00003 2.06510 R10 2.06674 0.00005 0.00020 0.00005 0.00025 2.06699 R11 2.68497 -0.00001 -0.00086 -0.00041 -0.00126 2.68370 R12 2.06599 0.00001 0.00003 -0.00002 0.00001 2.06599 R13 3.20428 0.00017 0.00504 0.00028 0.00532 3.20960 R14 2.87861 -0.00004 -0.00086 0.00001 -0.00085 2.87776 R15 2.06518 0.00008 0.00010 0.00003 0.00013 2.06531 R16 2.06806 0.00000 -0.00007 -0.00003 -0.00009 2.06797 R17 2.06998 0.00001 -0.00014 0.00015 0.00001 2.06999 R18 2.06794 0.00002 0.00000 0.00010 0.00010 2.06804 R19 2.06898 0.00001 -0.00001 0.00003 0.00001 2.06900 R20 2.06603 0.00001 -0.00001 0.00003 0.00002 2.06605 A1 1.93247 0.00003 -0.00013 0.00044 0.00026 1.93273 A2 1.91265 -0.00000 0.00044 0.00011 0.00057 1.91322 A3 1.93530 -0.00001 0.00011 -0.00012 -0.00001 1.93530 A4 1.89045 -0.00002 -0.00007 -0.00020 -0.00025 1.89020 A5 1.92704 -0.00001 -0.00022 -0.00012 -0.00034 1.92670 A6 1.86410 -0.00000 -0.00012 -0.00013 -0.00025 1.86385 A7 1.89437 0.00001 -0.00072 -0.00021 -0.00098 1.89339 A8 1.97718 0.00001 -0.00038 0.00027 -0.00010 1.97709 A9 1.94012 0.00001 0.00015 -0.00026 -0.00010 1.94003 A10 1.86374 0.00001 0.00128 0.00046 0.00176 1.86549 A11 1.90415 -0.00003 -0.00042 -0.00009 -0.00051 1.90364 A12 1.88181 0.00000 0.00016 -0.00016 -0.00002 1.88179 A13 1.81167 0.00001 0.00171 0.00026 0.00193 1.81360 A14 1.90073 0.00000 0.00082 -0.00016 0.00070 1.90143 A15 1.88634 0.00002 0.00033 0.00055 0.00091 1.88725 A16 1.96497 0.00001 -0.00054 -0.00057 -0.00118 1.96379 A17 1.95888 -0.00003 -0.00099 -0.00007 -0.00112 1.95776 A18 1.93488 -0.00001 -0.00089 0.00005 -0.00090 1.93398 A19 2.14638 0.00003 0.00116 -0.00022 0.00095 2.14732 A20 2.06275 -0.00002 -0.00047 0.00012 -0.00034 2.06241 A21 2.04820 -0.00001 -0.00054 0.00018 -0.00036 2.04784 A22 1.58178 -0.00001 -0.00391 0.00013 -0.00380 1.57798 A23 2.09142 0.00004 0.00193 -0.00034 0.00157 2.09300 A24 1.98987 -0.00004 0.00035 0.00045 0.00072 1.99059 A25 1.93114 -0.00001 -0.00000 -0.00031 -0.00026 1.93088 A26 1.80890 -0.00000 -0.00116 0.00014 -0.00103 1.80787 A27 1.99093 0.00001 0.00109 -0.00003 0.00102 1.99195 A28 1.96479 -0.00001 0.00067 -0.00015 0.00045 1.96524 A29 1.96884 0.00004 0.00107 0.00009 0.00115 1.96999 A30 1.99450 -0.00001 0.00024 0.00020 0.00046 1.99496 A31 1.91748 -0.00006 0.00011 -0.00085 -0.00074 1.91674 A32 1.72197 0.00002 -0.00274 0.00016 -0.00255 1.71941 A33 1.87984 0.00002 0.00023 0.00054 0.00076 1.88061 A34 1.91717 -0.00002 -0.00070 0.00006 -0.00064 1.91652 A35 1.95265 -0.00001 0.00019 -0.00006 0.00013 1.95279 A36 1.92718 0.00000 0.00025 0.00009 0.00034 1.92751 A37 1.89146 0.00001 -0.00007 -0.00000 -0.00008 1.89138 A38 1.88098 0.00001 0.00004 -0.00005 -0.00001 1.88096 A39 1.89257 0.00001 0.00029 -0.00003 0.00026 1.89283 D1 0.91838 -0.00000 -0.00100 -0.00037 -0.00139 0.91699 D2 2.98516 0.00001 -0.00012 0.00023 0.00009 2.98526 D3 -1.17589 0.00002 -0.00009 0.00002 -0.00008 -1.17596 D4 3.00267 -0.00000 -0.00088 -0.00028 -0.00117 3.00150 D5 -1.21373 0.00001 -0.00000 0.00032 0.00031 -1.21342 D6 0.90840 0.00002 0.00002 0.00012 0.00014 0.90854 D7 -1.22696 -0.00001 -0.00070 -0.00044 -0.00113 -1.22809 D8 0.83983 0.00000 0.00018 0.00017 0.00035 0.84017 D9 2.96196 0.00001 0.00021 -0.00004 0.00018 2.96214 D10 -1.08554 0.00002 -0.00248 0.00070 -0.00176 -1.08730 D11 1.09663 -0.00004 -0.00099 -0.00049 -0.00147 1.09516 D12 -3.03148 0.00001 0.00039 0.00047 0.00088 -3.03060 D13 3.10005 0.00002 -0.00289 0.00042 -0.00246 3.09758 D14 -1.00097 -0.00004 -0.00140 -0.00077 -0.00217 -1.00315 D15 1.15410 0.00000 -0.00002 0.00020 0.00018 1.15428 D16 1.06458 0.00003 -0.00259 0.00076 -0.00182 1.06276 D17 -3.03644 -0.00003 -0.00110 -0.00043 -0.00153 -3.03797 D18 -0.88136 0.00002 0.00028 0.00054 0.00082 -0.88054 D19 -0.87575 0.00003 0.00234 0.00001 0.00235 -0.87340 D20 -2.97260 0.00001 0.00174 0.00062 0.00234 -2.97027 D21 1.20724 0.00001 0.00215 0.00032 0.00248 1.20971 D22 -3.01299 0.00001 0.00244 -0.00046 0.00199 -3.01100 D23 1.17334 -0.00001 0.00185 0.00014 0.00198 1.17532 D24 -0.93000 -0.00001 0.00225 -0.00015 0.00212 -0.92788 D25 1.24079 0.00003 0.00182 -0.00048 0.00133 1.24212 D26 -0.85607 0.00001 0.00122 0.00012 0.00132 -0.85474 D27 -2.95941 0.00000 0.00163 -0.00017 0.00146 -2.95795 D28 1.32306 0.00000 0.00124 0.00047 0.00168 1.32474 D29 -1.56947 0.00001 0.00053 0.00005 0.00058 -1.56889 D30 -2.90740 0.00001 0.00299 0.00015 0.00308 -2.90431 D31 0.48326 0.00002 0.00228 -0.00026 0.00198 0.48524 D32 -0.70964 -0.00001 0.00029 -0.00030 0.00002 -0.70961 D33 2.68102 -0.00001 -0.00042 -0.00071 -0.00108 2.67994 D34 -1.31922 0.00002 -0.00076 -0.00013 -0.00090 -1.32012 D35 2.96768 0.00002 0.00112 0.00025 0.00139 2.96908 D36 0.51782 0.00000 -0.00384 0.00014 -0.00370 0.51412 D37 1.57525 0.00001 -0.00006 0.00027 0.00020 1.57545 D38 -0.42103 0.00001 0.00183 0.00065 0.00249 -0.41854 D39 -2.87089 -0.00001 -0.00314 0.00054 -0.00260 -2.87350 D40 1.08598 -0.00004 0.00217 -0.00041 0.00176 1.08775 D41 -1.12397 -0.00003 0.00023 0.00025 0.00048 -1.12349 D42 -3.08690 -0.00004 0.00117 -0.00015 0.00102 -3.08587 D43 -3.06103 -0.00000 0.00252 -0.00081 0.00171 -3.05932 D44 1.01220 0.00000 0.00058 -0.00015 0.00043 1.01263 D45 -0.95073 -0.00001 0.00152 -0.00055 0.00097 -0.94976 D46 -0.91982 0.00000 0.00312 -0.00093 0.00218 -0.91765 D47 -3.12978 0.00001 0.00118 -0.00027 0.00089 -3.12889 D48 1.19048 0.00000 0.00212 -0.00067 0.00143 1.19192 D49 -1.35792 -0.00000 -0.00460 -0.00092 -0.00554 -1.36346 D50 0.74346 -0.00001 -0.00504 -0.00093 -0.00598 0.73748 D51 2.85310 -0.00000 -0.00436 -0.00095 -0.00533 2.84777 D52 3.12282 -0.00000 -0.00070 -0.00069 -0.00137 3.12145 D53 -1.05898 -0.00001 -0.00113 -0.00070 -0.00182 -1.06080 D54 1.05066 -0.00000 -0.00046 -0.00072 -0.00117 1.04950 D55 1.09155 -0.00000 0.00009 -0.00064 -0.00055 1.09099 D56 -3.09025 -0.00001 -0.00035 -0.00065 -0.00100 -3.09125 D57 -0.98061 -0.00000 0.00032 -0.00066 -0.00034 -0.98096 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006259 0.001800 NO RMS Displacement 0.001743 0.001200 NO Predicted change in Energy=-5.773523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041790 -0.033556 0.031205 2 6 0 0.009519 0.100409 1.551190 3 6 0 1.533534 -0.019498 2.019439 4 6 0 2.010454 -1.227333 1.355281 5 6 0 2.331425 -1.275205 -0.027298 6 6 0 0.679727 -1.291457 -0.422713 7 1 0 0.216479 -2.207663 -0.043890 8 1 0 0.774109 -1.389688 -1.509601 9 6 0 3.032885 -2.498466 -0.602321 10 1 0 4.098916 -2.464008 -0.357345 11 1 0 2.617772 -3.430869 -0.206045 12 1 0 2.941163 -2.514279 -1.691657 13 1 0 2.683852 -0.324796 -0.435935 14 1 0 1.902829 -2.180985 1.878939 15 1 0 1.564622 -0.100842 3.108765 16 1 0 2.064903 0.874745 1.681238 17 1 0 -0.358888 1.064314 1.912711 18 1 0 -0.576930 -0.686017 2.037159 19 1 0 -1.087352 -0.097895 -0.298183 20 1 0 0.389112 0.849882 -0.453645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526740 0.000000 3 C 2.536713 1.598829 0.000000 4 C 2.718453 2.409360 1.458569 0.000000 5 C 2.679042 3.126529 2.530328 1.420155 0.000000 6 C 1.519520 2.506543 2.882875 2.221758 1.698448 7 H 2.190681 2.813238 3.283294 2.477311 2.311439 8 H 2.208816 3.489044 3.861122 3.124493 2.153035 9 C 3.991336 4.531280 3.907295 2.548205 1.522848 10 H 4.817003 5.190559 4.266839 2.970543 2.155507 11 H 4.321029 4.728719 4.214950 2.768058 2.181934 12 H 4.245026 5.093838 4.688026 3.436028 2.162678 13 H 2.780677 3.358797 2.728607 2.115773 1.092916 14 H 3.436148 2.982750 2.197304 1.093276 2.153572 15 H 3.472241 2.210177 1.092801 2.131303 3.435405 16 H 2.825911 2.200252 1.093802 2.127896 2.759060 17 H 2.201348 1.093405 2.183415 3.343076 4.058913 18 H 2.176219 1.094785 2.213282 2.729933 3.614921 19 H 1.098106 2.159313 3.499508 3.688628 3.625945 20 H 1.096001 2.173745 2.860361 3.196214 2.910386 6 7 8 9 10 6 C 0.000000 7 H 1.094321 0.000000 8 H 1.095392 1.768712 0.000000 9 C 2.650752 2.885924 2.674811 0.000000 10 H 3.615247 3.903496 3.679158 1.094359 0.000000 11 H 2.894832 2.699766 3.043809 1.094865 1.775247 12 H 2.866986 3.198914 2.448259 1.093306 1.767289 13 H 2.225113 3.128388 2.435954 2.207793 2.566089 14 H 2.754059 2.557686 3.658191 2.744899 3.147041 15 H 3.830396 4.024353 4.859561 4.655808 4.901134 16 H 3.322311 3.986724 4.120104 4.186906 4.409115 17 H 3.476001 3.855537 4.360966 5.524755 6.121620 18 H 2.827846 2.697345 3.860047 4.825203 5.546029 19 H 2.136040 2.493143 2.569300 4.778242 5.700822 20 H 2.161191 3.089705 2.505781 4.268849 4.975318 11 12 13 14 15 11 H 0.000000 12 H 1.775321 0.000000 13 H 3.115270 2.537102 0.000000 14 H 2.533873 3.733414 3.068237 0.000000 15 H 4.815202 5.546494 3.723940 2.440051 0.000000 16 H 4.733478 4.861043 2.510860 3.066405 1.799967 17 H 5.792781 6.057074 4.087057 3.955815 2.547160 18 H 4.772033 5.442756 4.108451 2.899856 2.465160 19 H 4.984491 4.899961 3.780534 4.245033 4.317438 20 H 4.832500 4.400366 2.577986 4.113203 3.869944 16 17 18 19 20 16 H 0.000000 17 H 2.442188 0.000000 18 H 3.089002 1.768244 0.000000 19 H 3.847187 2.601815 2.461755 0.000000 20 H 2.714152 2.491009 3.081611 1.761362 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 1.199601 -1.215425 0.229861 2 6 0 1.956982 0.030177 -0.223771 3 6 0 1.122092 1.320077 0.218236 4 6 0 -0.227707 1.045428 -0.261382 5 6 0 -1.108258 0.136460 0.383016 6 6 0 -0.239882 -1.176289 -0.255216 7 1 0 -0.321211 -1.179620 -1.346505 8 1 0 -0.867270 -1.987902 0.128907 9 6 0 -2.570307 0.067969 -0.037443 10 1 0 -3.120995 0.907751 0.397449 11 1 0 -2.684296 0.107156 -1.125653 12 1 0 -3.029073 -0.855678 0.325499 13 1 0 -0.948775 0.050075 1.460776 14 1 0 -0.493006 1.371165 -1.270720 15 1 0 1.560893 2.204410 -0.250403 16 1 0 1.165211 1.396292 1.308528 17 1 0 2.947726 0.122481 0.229487 18 1 0 2.083678 0.041416 -1.311141 19 1 0 1.679604 -2.110925 -0.186690 20 1 0 1.232390 -1.317001 1.320653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6658478 2.0965516 1.6097670 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.3036817424 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.42D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000030 0.000095 -0.000235 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=38532487. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -274.283126661 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0102 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 -0.000018818 0.000005240 -0.000018051 2 6 0.000013313 -0.000054605 -0.000028622 3 6 0.000072771 0.000032106 0.000028629 4 6 -0.000048998 -0.000013477 0.000027770 5 6 0.000013158 0.000054886 0.000004470 6 6 -0.000048933 -0.000020923 -0.000024538 7 1 0.000002400 -0.000000774 -0.000003984 8 1 0.000000747 0.000023078 0.000022957 9 6 0.000011528 -0.000024434 -0.000006819 10 1 0.000003289 -0.000003182 -0.000005310 11 1 0.000000203 0.000001573 0.000002066 12 1 0.000006389 -0.000005149 -0.000000444 13 1 0.000010657 -0.000007146 -0.000004721 14 1 0.000002288 0.000003964 0.000006448 15 1 0.000003819 0.000005366 0.000015489 16 1 -0.000004256 0.000002199 0.000002437 17 1 0.000009465 -0.000004904 -0.000000872 18 1 -0.000021114 0.000000851 -0.000002272 19 1 -0.000005580 0.000002029 -0.000009232 20 1 -0.000002330 0.000003303 -0.000005400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072771 RMS 0.000020454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044277 RMS 0.000012347 Search for a local minimum. Step number 18 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 9 10 11 12 13 14 15 16 17 18 DE= -6.12D-07 DEPred=-5.77D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.76D-02 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 1 0 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00260 0.00308 0.00556 0.00741 0.01153 Eigenvalues --- 0.01695 0.02464 0.03127 0.03534 0.04000 Eigenvalues --- 0.04179 0.04452 0.04910 0.05293 0.05469 Eigenvalues --- 0.05601 0.05660 0.06398 0.06615 0.07178 Eigenvalues --- 0.07529 0.07601 0.07675 0.08069 0.08865 Eigenvalues --- 0.11534 0.11922 0.12698 0.13882 0.15429 Eigenvalues --- 0.15910 0.15992 0.16119 0.18076 0.19384 Eigenvalues --- 0.21597 0.26845 0.28281 0.28610 0.29172 Eigenvalues --- 0.31768 0.31840 0.31915 0.31957 0.31963 Eigenvalues --- 0.31991 0.32007 0.32073 0.32111 0.32145 Eigenvalues --- 0.32299 0.33011 0.34731 0.36361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.28055974D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14084 0.10241 -0.76335 0.74614 -0.18976 RFO-DIIS coefs: -0.10128 0.04337 0.01077 0.01086 Iteration 1 RMS(Cart)= 0.00107106 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88512 0.00001 -0.00037 0.00028 -0.00008 2.88504 R2 2.87148 -0.00002 -0.00001 0.00002 0.00001 2.87149 R3 2.07512 0.00001 0.00010 -0.00008 0.00002 2.07514 R4 2.07114 0.00000 -0.00005 0.00008 0.00003 2.07117 R5 3.02135 0.00004 0.00095 -0.00017 0.00078 3.02212 R6 2.06624 -0.00001 -0.00001 -0.00000 -0.00001 2.06623 R7 2.06884 0.00001 -0.00006 0.00008 0.00002 2.06886 R8 2.75630 -0.00001 -0.00041 -0.00002 -0.00043 2.75586 R9 2.06510 0.00002 -0.00006 0.00007 0.00001 2.06511 R10 2.06699 -0.00000 -0.00013 0.00010 -0.00003 2.06695 R11 2.68370 0.00004 0.00047 -0.00011 0.00036 2.68406 R12 2.06599 -0.00000 0.00001 0.00000 0.00001 2.06601 R13 3.20960 0.00004 -0.00073 0.00018 -0.00055 3.20905 R14 2.87776 0.00004 0.00010 0.00017 0.00026 2.87803 R15 2.06531 -0.00000 0.00000 0.00004 0.00004 2.06535 R16 2.06797 -0.00000 -0.00004 0.00003 -0.00001 2.06795 R17 2.06999 -0.00003 -0.00006 -0.00003 -0.00009 2.06990 R18 2.06804 0.00000 -0.00001 0.00000 -0.00001 2.06803 R19 2.06900 -0.00000 0.00001 -0.00002 -0.00000 2.06899 R20 2.06605 0.00000 -0.00001 0.00000 -0.00000 2.06605 A1 1.93273 -0.00002 0.00027 -0.00012 0.00016 1.93289 A2 1.91322 0.00002 -0.00017 0.00011 -0.00006 1.91316 A3 1.93530 0.00000 -0.00015 0.00011 -0.00005 1.93525 A4 1.89020 0.00000 0.00013 -0.00011 0.00002 1.89023 A5 1.92670 0.00001 -0.00007 0.00008 0.00001 1.92671 A6 1.86385 -0.00001 -0.00001 -0.00008 -0.00009 1.86376 A7 1.89339 0.00004 0.00022 0.00009 0.00030 1.89369 A8 1.97709 -0.00001 0.00002 0.00002 0.00004 1.97712 A9 1.94003 -0.00001 0.00031 -0.00014 0.00017 1.94020 A10 1.86549 -0.00003 -0.00063 0.00002 -0.00061 1.86489 A11 1.90364 0.00000 -0.00010 0.00020 0.00010 1.90375 A12 1.88179 0.00000 0.00014 -0.00017 -0.00004 1.88175 A13 1.81360 -0.00004 -0.00093 -0.00008 -0.00102 1.81258 A14 1.90143 0.00002 -0.00035 0.00017 -0.00017 1.90126 A15 1.88725 0.00000 -0.00040 0.00026 -0.00013 1.88712 A16 1.96379 0.00001 0.00046 -0.00001 0.00044 1.96423 A17 1.95776 0.00002 0.00064 -0.00016 0.00046 1.95822 A18 1.93398 -0.00001 0.00045 -0.00015 0.00029 1.93427 A19 2.14732 0.00000 -0.00022 0.00019 -0.00001 2.14731 A20 2.06241 -0.00000 -0.00004 -0.00009 -0.00012 2.06229 A21 2.04784 0.00001 0.00015 -0.00012 0.00004 2.04788 A22 1.57798 0.00001 0.00143 -0.00004 0.00139 1.57937 A23 2.09300 -0.00001 -0.00043 0.00000 -0.00042 2.09258 A24 1.99059 0.00000 -0.00036 0.00008 -0.00027 1.99031 A25 1.93088 -0.00001 -0.00014 -0.00002 -0.00016 1.93072 A26 1.80787 0.00001 0.00000 0.00019 0.00020 1.80807 A27 1.99195 -0.00000 -0.00008 -0.00015 -0.00023 1.99172 A28 1.96524 -0.00000 -0.00009 -0.00002 -0.00012 1.96512 A29 1.96999 0.00000 -0.00003 0.00007 0.00003 1.97002 A30 1.99496 -0.00001 -0.00036 0.00002 -0.00033 1.99463 A31 1.91674 -0.00001 -0.00033 -0.00005 -0.00038 1.91636 A32 1.71941 0.00001 0.00071 -0.00010 0.00062 1.72003 A33 1.88061 0.00000 0.00018 0.00005 0.00024 1.88084 A34 1.91652 0.00001 0.00007 0.00005 0.00011 1.91664 A35 1.95279 -0.00001 -0.00001 -0.00007 -0.00007 1.95271 A36 1.92751 0.00001 0.00002 0.00000 0.00003 1.92754 A37 1.89138 -0.00000 -0.00000 0.00002 0.00002 1.89141 A38 1.88096 -0.00001 -0.00001 -0.00003 -0.00005 1.88092 A39 1.89283 -0.00000 -0.00007 0.00003 -0.00005 1.89279 D1 0.91699 0.00001 0.00093 0.00007 0.00100 0.91799 D2 2.98526 0.00000 0.00031 0.00016 0.00047 2.98572 D3 -1.17596 -0.00001 0.00073 -0.00015 0.00057 -1.17539 D4 3.00150 0.00001 0.00115 -0.00006 0.00109 3.00259 D5 -1.21342 0.00000 0.00053 0.00003 0.00056 -1.21286 D6 0.90854 -0.00001 0.00095 -0.00028 0.00066 0.90921 D7 -1.22809 0.00002 0.00093 -0.00002 0.00091 -1.22718 D8 0.84017 0.00000 0.00031 0.00007 0.00038 0.84055 D9 2.96214 -0.00001 0.00073 -0.00025 0.00048 2.96262 D10 -1.08730 0.00001 0.00122 0.00003 0.00125 -1.08605 D11 1.09516 0.00001 0.00066 0.00000 0.00067 1.09582 D12 -3.03060 0.00001 0.00060 0.00015 0.00075 -3.02985 D13 3.09758 0.00000 0.00119 0.00002 0.00121 3.09879 D14 -1.00315 -0.00000 0.00063 0.00000 0.00063 -1.00252 D15 1.15428 0.00000 0.00057 0.00015 0.00071 1.15500 D16 1.06276 0.00001 0.00116 0.00014 0.00130 1.06406 D17 -3.03797 0.00000 0.00060 0.00012 0.00072 -3.03725 D18 -0.88054 0.00000 0.00055 0.00026 0.00081 -0.87974 D19 -0.87340 -0.00001 -0.00149 0.00003 -0.00147 -0.87487 D20 -2.97027 -0.00001 -0.00134 0.00000 -0.00134 -2.97161 D21 1.20971 -0.00001 -0.00145 -0.00008 -0.00152 1.20819 D22 -3.01100 -0.00001 -0.00127 -0.00005 -0.00133 -3.01233 D23 1.17532 -0.00000 -0.00112 -0.00008 -0.00120 1.17412 D24 -0.92788 -0.00000 -0.00123 -0.00016 -0.00138 -0.92926 D25 1.24212 -0.00000 -0.00104 0.00003 -0.00101 1.24111 D26 -0.85474 0.00000 -0.00089 0.00001 -0.00089 -0.85563 D27 -2.95795 0.00000 -0.00100 -0.00007 -0.00106 -2.95901 D28 1.32474 -0.00000 0.00004 0.00004 0.00008 1.32482 D29 -1.56889 -0.00001 0.00038 0.00014 0.00052 -1.56837 D30 -2.90431 -0.00000 -0.00069 0.00019 -0.00051 -2.90483 D31 0.48524 -0.00001 -0.00035 0.00028 -0.00008 0.48516 D32 -0.70961 0.00001 0.00074 -0.00014 0.00060 -0.70901 D33 2.67994 0.00000 0.00108 -0.00005 0.00104 2.68098 D34 -1.32012 -0.00002 0.00053 -0.00004 0.00049 -1.31962 D35 2.96908 -0.00001 -0.00010 0.00001 -0.00009 2.96899 D36 0.51412 -0.00000 0.00117 0.00016 0.00133 0.51545 D37 1.57545 -0.00001 0.00016 -0.00013 0.00004 1.57549 D38 -0.41854 -0.00000 -0.00046 -0.00008 -0.00054 -0.41908 D39 -2.87350 0.00000 0.00080 0.00007 0.00087 -2.87262 D40 1.08775 0.00000 -0.00167 -0.00005 -0.00171 1.08604 D41 -1.12349 0.00000 -0.00128 -0.00009 -0.00136 -1.12485 D42 -3.08587 -0.00000 -0.00170 -0.00008 -0.00179 -3.08766 D43 -3.05932 -0.00000 -0.00152 -0.00006 -0.00158 -3.06090 D44 1.01263 -0.00000 -0.00113 -0.00010 -0.00124 1.01139 D45 -0.94976 -0.00001 -0.00156 -0.00010 -0.00166 -0.95141 D46 -0.91765 -0.00000 -0.00169 -0.00014 -0.00183 -0.91947 D47 -3.12889 -0.00000 -0.00130 -0.00018 -0.00148 -3.13036 D48 1.19192 -0.00001 -0.00172 -0.00018 -0.00190 1.19002 D49 -1.36346 0.00000 0.00029 0.00000 0.00029 -1.36317 D50 0.73748 0.00000 0.00033 0.00002 0.00035 0.73783 D51 2.84777 0.00000 0.00025 0.00001 0.00026 2.84803 D52 3.12145 -0.00000 -0.00121 0.00006 -0.00114 3.12031 D53 -1.06080 -0.00000 -0.00117 0.00008 -0.00109 -1.06188 D54 1.04950 0.00000 -0.00125 0.00007 -0.00117 1.04832 D55 1.09099 -0.00000 -0.00106 -0.00007 -0.00114 1.08986 D56 -3.09125 -0.00000 -0.00102 -0.00005 -0.00108 -3.09233 D57 -0.98096 -0.00000 -0.00110 -0.00006 -0.00117 -0.98213 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004608 0.001800 NO RMS Displacement 0.001071 0.001200 YES Predicted change in Energy=-1.392694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041885 -0.033599 0.031201 2 6 0 0.009695 0.099330 1.551223 3 6 0 1.534256 -0.018905 2.019520 4 6 0 2.010781 -1.226784 1.355659 5 6 0 2.330976 -1.275170 -0.027277 6 6 0 0.679875 -1.290916 -0.423964 7 1 0 0.216645 -2.207611 -0.046328 8 1 0 0.774451 -1.387541 -1.510933 9 6 0 3.032339 -2.498942 -0.601699 10 1 0 4.098431 -2.464482 -0.357004 11 1 0 2.617170 -3.431032 -0.204749 12 1 0 2.940402 -2.515492 -1.691005 13 1 0 2.684321 -0.325084 -0.435924 14 1 0 1.903087 -2.180233 1.879686 15 1 0 1.565337 -0.099566 3.108902 16 1 0 2.064668 0.875586 1.680531 17 1 0 -0.359359 1.062681 1.913551 18 1 0 -0.575900 -0.687891 2.036958 19 1 0 -1.087530 -0.097936 -0.297964 20 1 0 0.388580 0.850377 -0.453089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526695 0.000000 3 C 2.537291 1.599240 0.000000 4 C 2.718697 2.408561 1.458341 0.000000 5 C 2.678691 3.125581 2.530285 1.420344 0.000000 6 C 1.519526 2.506649 2.884196 2.223169 1.698158 7 H 2.190703 2.813712 3.285462 2.479216 2.310888 8 H 2.208561 3.488902 3.861938 3.125972 2.153284 9 C 3.991157 4.530174 3.907125 2.548180 1.522987 10 H 4.816857 5.189627 4.266580 2.970420 2.155709 11 H 4.320740 4.727137 4.214580 2.767904 2.182004 12 H 4.244976 5.092974 4.688090 3.436150 2.162820 13 H 2.781253 3.358944 2.728662 2.115771 1.092936 14 H 3.436255 2.981482 2.197028 1.093283 2.153772 15 H 3.472716 2.210418 1.092807 2.131408 3.435675 16 H 2.825681 2.200502 1.093784 2.128005 2.759217 17 H 2.201332 1.093402 2.183308 3.342223 4.058357 18 H 2.176311 1.094795 2.213730 2.728642 3.613293 19 H 1.098118 2.159238 3.500105 3.688942 3.625649 20 H 1.096016 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 2.884691 2.675813 0.000000 10 H 3.615005 3.902661 3.679700 1.094356 0.000000 11 H 2.895041 2.698958 3.045912 1.094863 1.775256 12 H 2.866175 3.196655 2.448681 1.093304 1.767256 13 H 2.225034 3.128117 2.435582 2.207772 2.565728 14 H 2.755709 2.560150 3.660392 2.744823 3.146921 15 H 3.832036 4.027196 4.860788 4.655927 4.901214 16 H 3.322692 3.987899 4.119690 4.187171 4.409512 17 H 3.476119 3.855868 4.360757 5.524062 6.121126 18 H 2.827851 2.697732 3.860114 4.823049 5.544068 19 H 2.136071 2.492974 2.569309 4.778118 5.700721 20 H 2.161212 3.089710 2.505236 4.269600 4.975994 11 12 13 14 15 11 H 0.000000 12 H 1.775288 0.000000 13 H 3.115263 2.537458 0.000000 14 H 2.533630 3.733397 3.068216 0.000000 15 H 4.815112 5.546766 3.724080 2.440128 0.000000 16 H 4.733550 4.861438 2.510968 3.066562 1.800138 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 4.899936 3.781202 4.245222 4.317921 20 H 4.833089 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 1.768226 0.000000 19 H 3.846887 2.601551 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): 4.6630785 2.0972396 1.6098256 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2963935111 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.43D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000010 -0.000045 0.000064 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=38532487. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -274.283126855 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 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 0.000001783 0.000003296 -0.000012321 2 6 0.000017278 -0.000014549 0.000005104 3 6 0.000010664 0.000009949 -0.000005746 4 6 -0.000004865 -0.000013960 0.000001810 5 6 -0.000007678 0.000018209 0.000007104 6 6 -0.000000851 -0.000004026 -0.000005734 7 1 0.000003627 0.000002339 0.000000518 8 1 0.000002097 0.000002878 0.000000184 9 6 0.000003935 -0.000005192 0.000004235 10 1 0.000000547 -0.000001210 0.000000602 11 1 -0.000001026 -0.000001022 0.000000341 12 1 -0.000000334 0.000002072 0.000000069 13 1 -0.000002740 -0.000003076 -0.000001409 14 1 -0.000002774 0.000000136 0.000001266 15 1 -0.000000718 0.000001508 0.000001525 16 1 -0.000005236 0.000000210 0.000003451 17 1 -0.000001582 0.000003803 0.000000360 18 1 -0.000006213 0.000001803 -0.000006567 19 1 -0.000005560 -0.000000542 0.000001886 20 1 -0.000000352 -0.000002625 0.000003321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018209 RMS 0.000005757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006660 RMS 0.000002638 Search for a local minimum. Step number 19 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 9 10 11 12 13 14 15 16 17 18 19 DE= -1.94D-07 DEPred=-1.39D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.38D-03 DXMaxT set to 2.02D+00 ITU= 0 0 1 1 1 1 1 1 0 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00231 0.00265 0.00540 0.00726 0.01149 Eigenvalues --- 0.01677 0.02462 0.03116 0.03645 0.03932 Eigenvalues --- 0.04172 0.04379 0.04797 0.05300 0.05493 Eigenvalues --- 0.05628 0.05664 0.06457 0.06616 0.07117 Eigenvalues --- 0.07479 0.07618 0.07732 0.08089 0.08865 Eigenvalues --- 0.11494 0.11791 0.12728 0.14417 0.15344 Eigenvalues --- 0.15911 0.15960 0.16104 0.18086 0.19666 Eigenvalues --- 0.21834 0.26870 0.28273 0.28639 0.28809 Eigenvalues --- 0.31778 0.31862 0.31903 0.31933 0.31968 Eigenvalues --- 0.32003 0.32009 0.32079 0.32104 0.32150 Eigenvalues --- 0.32233 0.33546 0.34746 0.36791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.31172908D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17446 -0.23192 0.06247 -0.00875 0.00375 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029058 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88504 0.00000 -0.00002 0.00001 -0.00001 2.88502 R2 2.87149 -0.00000 0.00002 0.00000 0.00002 2.87151 R3 2.07514 0.00000 0.00001 0.00001 0.00002 2.07516 R4 2.07117 -0.00000 0.00000 -0.00001 -0.00001 2.07116 R5 3.02212 -0.00000 0.00028 -0.00007 0.00021 3.02233 R6 2.06623 0.00000 -0.00000 0.00002 0.00002 2.06625 R7 2.06886 -0.00000 -0.00000 -0.00001 -0.00001 2.06886 R8 2.75586 -0.00000 -0.00016 0.00002 -0.00014 2.75572 R9 2.06511 0.00000 -0.00000 -0.00000 -0.00000 2.06510 R10 2.06695 -0.00000 -0.00002 -0.00000 -0.00002 2.06693 R11 2.68406 -0.00000 0.00014 -0.00004 0.00010 2.68416 R12 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R13 3.20905 -0.00000 -0.00039 0.00000 -0.00039 3.20867 R14 2.87803 0.00000 0.00009 -0.00002 0.00007 2.87810 R15 2.06535 -0.00000 0.00000 -0.00000 0.00000 2.06535 R16 2.06795 -0.00000 0.00000 -0.00001 -0.00001 2.06794 R17 2.06990 -0.00000 -0.00002 0.00001 -0.00000 2.06990 R18 2.06803 0.00000 -0.00001 0.00000 -0.00000 2.06803 R19 2.06899 0.00000 -0.00000 0.00000 0.00000 2.06900 R20 2.06605 0.00000 -0.00000 0.00000 0.00000 2.06605 A1 1.93289 -0.00000 0.00002 0.00003 0.00005 1.93294 A2 1.91316 0.00000 -0.00005 -0.00004 -0.00009 1.91307 A3 1.93525 -0.00000 -0.00001 -0.00002 -0.00003 1.93522 A4 1.89023 0.00000 0.00002 0.00001 0.00004 1.89026 A5 1.92671 0.00000 0.00002 -0.00000 0.00002 1.92673 A6 1.86376 0.00000 -0.00000 0.00002 0.00002 1.86378 A7 1.89369 0.00001 0.00011 -0.00000 0.00011 1.89381 A8 1.97712 -0.00000 0.00002 -0.00001 0.00001 1.97713 A9 1.94020 -0.00001 0.00004 -0.00005 -0.00000 1.94019 A10 1.86489 -0.00000 -0.00022 0.00005 -0.00018 1.86471 A11 1.90375 0.00000 0.00004 0.00002 0.00006 1.90381 A12 1.88175 0.00000 -0.00000 -0.00001 -0.00001 1.88174 A13 1.81258 -0.00001 -0.00032 0.00002 -0.00030 1.81228 A14 1.90126 0.00000 -0.00007 -0.00001 -0.00008 1.90118 A15 1.88712 -0.00000 -0.00008 0.00000 -0.00008 1.88704 A16 1.96423 0.00000 0.00016 -0.00001 0.00015 1.96438 A17 1.95822 0.00001 0.00016 0.00002 0.00018 1.95840 A18 1.93427 -0.00000 0.00011 -0.00002 0.00009 1.93435 A19 2.14731 -0.00000 -0.00005 -0.00003 -0.00008 2.14723 A20 2.06229 0.00000 -0.00000 0.00000 -0.00000 2.06229 A21 2.04788 0.00000 0.00003 0.00002 0.00004 2.04792 A22 1.57937 0.00001 0.00047 0.00002 0.00050 1.57987 A23 2.09258 -0.00000 -0.00017 0.00000 -0.00017 2.09241 A24 1.99031 0.00000 -0.00010 0.00000 -0.00010 1.99022 A25 1.93072 -0.00000 -0.00002 -0.00002 -0.00004 1.93068 A26 1.80807 -0.00000 0.00009 -0.00004 0.00005 1.80812 A27 1.99172 0.00000 -0.00010 0.00002 -0.00007 1.99165 A28 1.96512 -0.00000 -0.00005 -0.00001 -0.00006 1.96506 A29 1.97002 0.00000 -0.00006 0.00001 -0.00004 1.96998 A30 1.99463 -0.00000 -0.00009 0.00002 -0.00006 1.99457 A31 1.91636 -0.00000 -0.00003 -0.00008 -0.00012 1.91625 A32 1.72003 0.00000 0.00026 0.00001 0.00027 1.72030 A33 1.88084 0.00000 0.00000 0.00004 0.00005 1.88089 A34 1.91664 0.00000 0.00006 0.00000 0.00006 1.91670 A35 1.95271 0.00000 -0.00002 0.00001 -0.00001 1.95270 A36 1.92754 -0.00000 -0.00002 -0.00004 -0.00005 1.92749 A37 1.89141 -0.00000 0.00001 0.00001 0.00002 1.89142 A38 1.88092 0.00000 -0.00001 0.00001 0.00001 1.88093 A39 1.89279 0.00000 -0.00002 0.00000 -0.00002 1.89277 D1 0.91799 0.00000 0.00028 -0.00004 0.00024 0.91823 D2 2.98572 0.00000 0.00008 0.00002 0.00010 2.98582 D3 -1.17539 -0.00000 0.00013 -0.00003 0.00009 -1.17530 D4 3.00259 0.00000 0.00029 -0.00003 0.00026 3.00285 D5 -1.21286 0.00000 0.00010 0.00002 0.00012 -1.21275 D6 0.90921 -0.00000 0.00014 -0.00003 0.00011 0.90932 D7 -1.22718 0.00000 0.00025 -0.00004 0.00021 -1.22697 D8 0.84055 0.00000 0.00006 0.00001 0.00007 0.84062 D9 2.96262 -0.00000 0.00010 -0.00004 0.00006 2.96268 D10 -1.08605 0.00000 0.00033 0.00007 0.00041 -1.08565 D11 1.09582 0.00000 0.00020 -0.00004 0.00016 1.09599 D12 -3.02985 0.00000 0.00009 0.00005 0.00014 -3.02971 D13 3.09879 0.00000 0.00037 0.00010 0.00046 3.09926 D14 -1.00252 0.00000 0.00023 -0.00001 0.00022 -1.00229 D15 1.15500 0.00000 0.00012 0.00008 0.00020 1.15520 D16 1.06406 0.00000 0.00035 0.00006 0.00041 1.06447 D17 -3.03725 -0.00000 0.00021 -0.00005 0.00017 -3.03708 D18 -0.87974 -0.00000 0.00010 0.00004 0.00015 -0.87959 D19 -0.87487 -0.00000 -0.00042 -0.00000 -0.00042 -0.87529 D20 -2.97161 -0.00000 -0.00039 0.00000 -0.00039 -2.97200 D21 1.20819 -0.00000 -0.00043 0.00003 -0.00040 1.20779 D22 -3.01233 -0.00000 -0.00037 -0.00002 -0.00039 -3.01271 D23 1.17412 -0.00000 -0.00034 -0.00002 -0.00036 1.17376 D24 -0.92926 0.00000 -0.00038 0.00002 -0.00037 -0.92963 D25 1.24111 -0.00000 -0.00027 -0.00005 -0.00032 1.24079 D26 -0.85563 -0.00000 -0.00024 -0.00004 -0.00029 -0.85592 D27 -2.95901 0.00000 -0.00029 -0.00001 -0.00030 -2.95931 D28 1.32482 -0.00000 -0.00007 0.00002 -0.00004 1.32478 D29 -1.56837 -0.00000 0.00006 0.00007 0.00012 -1.56825 D30 -2.90483 -0.00000 -0.00027 0.00002 -0.00024 -2.90507 D31 0.48516 -0.00000 -0.00014 0.00007 -0.00008 0.48508 D32 -0.70901 0.00000 0.00014 -0.00000 0.00014 -0.70888 D33 2.68098 0.00000 0.00026 0.00004 0.00030 2.68128 D34 -1.31962 -0.00000 0.00013 -0.00000 0.00013 -1.31950 D35 2.96899 -0.00000 -0.00011 0.00001 -0.00010 2.96889 D36 0.51545 -0.00000 0.00044 -0.00004 0.00040 0.51585 D37 1.57549 -0.00000 0.00000 -0.00005 -0.00004 1.57545 D38 -0.41908 -0.00000 -0.00023 -0.00004 -0.00027 -0.41935 D39 -2.87262 -0.00000 0.00031 -0.00008 0.00023 -2.87239 D40 1.08604 0.00000 -0.00043 -0.00003 -0.00046 1.08558 D41 -1.12485 0.00000 -0.00029 0.00003 -0.00026 -1.12512 D42 -3.08766 0.00000 -0.00040 0.00000 -0.00040 -3.08806 D43 -3.06090 -0.00000 -0.00040 -0.00002 -0.00043 -3.06133 D44 1.01139 -0.00000 -0.00026 0.00003 -0.00023 1.01116 D45 -0.95141 -0.00000 -0.00037 0.00001 -0.00037 -0.95178 D46 -0.91947 -0.00000 -0.00047 -0.00003 -0.00050 -0.91997 D47 -3.13036 -0.00000 -0.00033 0.00002 -0.00031 -3.13067 D48 1.19002 -0.00000 -0.00044 -0.00000 -0.00044 1.18957 D49 -1.36317 0.00000 0.00038 0.00002 0.00039 -1.36277 D50 0.73783 0.00000 0.00041 0.00003 0.00044 0.73827 D51 2.84803 0.00000 0.00036 0.00002 0.00038 2.84841 D52 3.12031 -0.00000 -0.00013 -0.00000 -0.00013 3.12018 D53 -1.06188 -0.00000 -0.00009 0.00002 -0.00007 -1.06196 D54 1.04832 -0.00000 -0.00014 0.00000 -0.00014 1.04818 D55 1.08986 0.00000 -0.00017 0.00005 -0.00012 1.08974 D56 -3.09233 0.00000 -0.00014 0.00007 -0.00007 -3.09240 D57 -0.98213 0.00000 -0.00019 0.00005 -0.00013 -0.98226 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.154332D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5195 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,20) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5992 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4583 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0928 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4203 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0933 -DE/DX = 0.0 ! ! R13 R(5,6) 1.6982 -DE/DX = 0.0 ! ! R14 R(5,9) 1.523 -DE/DX = 0.0 ! ! R15 R(5,13) 1.0929 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0943 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0953 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7464 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.6161 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.8816 -DE/DX = 0.0 ! ! A4 A(6,1,19) 108.302 -DE/DX = 0.0 ! ! A5 A(6,1,20) 110.3924 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.7855 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5006 -DE/DX = 0.0 ! ! A8 A(1,2,17) 113.2809 -DE/DX = 0.0 ! ! A9 A(1,2,18) 111.1651 -DE/DX = 0.0 ! ! A10 A(3,2,17) 106.8501 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.0766 -DE/DX = 0.0 ! ! A12 A(17,2,18) 107.8164 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.8532 -DE/DX = 0.0 ! ! A14 A(2,3,15) 108.9339 -DE/DX = 0.0 ! ! A15 A(2,3,16) 108.124 -DE/DX = 0.0 ! ! A16 A(4,3,15) 112.542 -DE/DX = 0.0 ! ! A17 A(4,3,16) 112.1978 -DE/DX = 0.0 ! ! A18 A(15,3,16) 110.8254 -DE/DX = 0.0 ! ! A19 A(3,4,5) 123.0319 -DE/DX = 0.0 ! ! A20 A(3,4,14) 118.1604 -DE/DX = 0.0 ! ! A21 A(5,4,14) 117.3347 -DE/DX = 0.0 ! ! A22 A(4,5,6) 90.4913 -DE/DX = 0.0 ! ! A23 A(4,5,9) 119.8959 -DE/DX = 0.0 ! ! A24 A(4,5,13) 114.0366 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.622 -DE/DX = 0.0 ! ! A26 A(6,5,13) 103.595 -DE/DX = 0.0 ! ! A27 A(9,5,13) 114.1171 -DE/DX = 0.0 ! ! A28 A(1,6,5) 112.593 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.8738 -DE/DX = 0.0 ! ! A30 A(1,6,8) 114.2839 -DE/DX = 0.0 ! ! A31 A(5,6,7) 109.7996 -DE/DX = 0.0 ! ! A32 A(5,6,8) 98.5504 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.7643 -DE/DX = 0.0 ! ! A34 A(5,9,10) 109.8153 -DE/DX = 0.0 ! ! A35 A(5,9,11) 111.8822 -DE/DX = 0.0 ! ! A36 A(5,9,12) 110.44 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.3695 -DE/DX = 0.0 ! ! A38 A(10,9,12) 107.7687 -DE/DX = 0.0 ! ! A39 A(11,9,12) 108.4487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.5971 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 171.0693 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -67.345 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 172.0357 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -69.492 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) 52.0937 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -70.3122 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) 48.16 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 169.7457 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -62.2263 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 62.786 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -173.5977 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) 177.5479 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) -57.4399 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 66.1764 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 60.9662 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -174.0216 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) -50.4052 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -50.1264 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -170.2608 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 69.2244 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -172.5937 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 67.272 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) -53.2428 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 71.1101 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) -49.0242 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -169.539 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 75.9069 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) -89.8612 -DE/DX = 0.0 ! ! D30 D(15,3,4,5) -166.4343 -DE/DX = 0.0 ! ! D31 D(15,3,4,14) 27.7976 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -40.6233 -DE/DX = 0.0 ! ! D33 D(16,3,4,14) 153.6086 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -75.6089 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 170.1105 -DE/DX = 0.0 ! ! D36 D(3,4,5,13) 29.533 -DE/DX = 0.0 ! ! D37 D(14,4,5,6) 90.2689 -DE/DX = 0.0 ! ! D38 D(14,4,5,9) -24.0117 -DE/DX = 0.0 ! ! D39 D(14,4,5,13) -164.5892 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 62.2254 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -64.4494 -DE/DX = 0.0 ! ! D42 D(4,5,6,8) -176.9099 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) -175.3767 -DE/DX = 0.0 ! ! D44 D(9,5,6,7) 57.9484 -DE/DX = 0.0 ! ! D45 D(9,5,6,8) -54.512 -DE/DX = 0.0 ! ! D46 D(13,5,6,1) -52.6818 -DE/DX = 0.0 ! ! D47 D(13,5,6,7) -179.3566 -DE/DX = 0.0 ! ! D48 D(13,5,6,8) 68.1829 -DE/DX = 0.0 ! ! D49 D(4,5,9,10) -78.1037 -DE/DX = 0.0 ! ! D50 D(4,5,9,11) 42.2745 -DE/DX = 0.0 ! ! D51 D(4,5,9,12) 163.1803 -DE/DX = 0.0 ! ! D52 D(6,5,9,10) 178.7804 -DE/DX = 0.0 ! ! D53 D(6,5,9,11) -60.8413 -DE/DX = 0.0 ! ! D54 D(6,5,9,12) 60.0645 -DE/DX = 0.0 ! ! D55 D(13,5,9,10) 62.4443 -DE/DX = 0.0 ! ! D56 D(13,5,9,11) -177.1775 -DE/DX = 0.0 ! ! D57 D(13,5,9,12) -56.2717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041885 -0.033599 0.031201 2 6 0 0.009695 0.099330 1.551223 3 6 0 1.534256 -0.018905 2.019520 4 6 0 2.010781 -1.226784 1.355659 5 6 0 2.330976 -1.275170 -0.027277 6 6 0 0.679875 -1.290916 -0.423964 7 1 0 0.216645 -2.207611 -0.046328 8 1 0 0.774451 -1.387541 -1.510933 9 6 0 3.032339 -2.498942 -0.601699 10 1 0 4.098431 -2.464482 -0.357004 11 1 0 2.617170 -3.431032 -0.204749 12 1 0 2.940402 -2.515492 -1.691005 13 1 0 2.684321 -0.325084 -0.435924 14 1 0 1.903087 -2.180233 1.879686 15 1 0 1.565337 -0.099566 3.108902 16 1 0 2.064668 0.875586 1.680531 17 1 0 -0.359359 1.062681 1.913551 18 1 0 -0.575900 -0.687891 2.036958 19 1 0 -1.087530 -0.097936 -0.297964 20 1 0 0.388580 0.850377 -0.453089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526695 0.000000 3 C 2.537291 1.599240 0.000000 4 C 2.718697 2.408561 1.458341 0.000000 5 C 2.678691 3.125581 2.530285 1.420344 0.000000 6 C 1.519526 2.506649 2.884196 2.223169 1.698158 7 H 2.190703 2.813712 3.285462 2.479216 2.310888 8 H 2.208561 3.488902 3.861938 3.125972 2.153284 9 C 3.991157 4.530174 3.907125 2.548180 1.522987 10 H 4.816857 5.189627 4.266580 2.970420 2.155709 11 H 4.320740 4.727137 4.214580 2.767904 2.182004 12 H 4.244976 5.092974 4.688090 3.436150 2.162820 13 H 2.781253 3.358944 2.728662 2.115771 1.092936 14 H 3.436255 2.981482 2.197028 1.093283 2.153772 15 H 3.472716 2.210418 1.092807 2.131408 3.435675 16 H 2.825681 2.200502 1.093784 2.128005 2.759217 17 H 2.201332 1.093402 2.183308 3.342223 4.058357 18 H 2.176311 1.094795 2.213730 2.728642 3.613293 19 H 1.098118 2.159238 3.500105 3.688942 3.625649 20 H 1.096016 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 2.884691 2.675813 0.000000 10 H 3.615005 3.902661 3.679700 1.094356 0.000000 11 H 2.895041 2.698958 3.045912 1.094863 1.775256 12 H 2.866175 3.196655 2.448681 1.093304 1.767256 13 H 2.225034 3.128117 2.435582 2.207772 2.565728 14 H 2.755709 2.560150 3.660392 2.744823 3.146921 15 H 3.832036 4.027196 4.860788 4.655927 4.901214 16 H 3.322692 3.987899 4.119690 4.187171 4.409512 17 H 3.476119 3.855868 4.360757 5.524062 6.121126 18 H 2.827851 2.697732 3.860114 4.823049 5.544068 19 H 2.136071 2.492974 2.569309 4.778118 5.700721 20 H 2.161212 3.089710 2.505236 4.269600 4.975994 11 12 13 14 15 11 H 0.000000 12 H 1.775288 0.000000 13 H 3.115263 2.537458 0.000000 14 H 2.533630 3.733397 3.068216 0.000000 15 H 4.815112 5.546766 3.724080 2.440128 0.000000 16 H 4.733550 4.861438 2.510968 3.066562 1.800138 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 4.899936 3.781202 4.245222 4.317921 20 H 4.833089 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 1.768226 0.000000 19 H 3.846887 2.601551 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): 4.6630785 2.0972396 1.6098256 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.46785 -10.41124 -10.40619 -10.38833 -10.38051 Alpha occ. eigenvalues -- -10.36456 -10.34959 -1.06170 -0.96375 -0.94268 Alpha occ. eigenvalues -- -0.86796 -0.80576 -0.77911 -0.76191 -0.67359 Alpha occ. eigenvalues -- -0.66022 -0.63759 -0.61573 -0.59493 -0.59122 Alpha occ. eigenvalues -- -0.56441 -0.55900 -0.54346 -0.52916 -0.51875 Alpha occ. eigenvalues -- -0.51553 -0.50466 Alpha virt. eigenvalues -- -0.28856 -0.08726 -0.07847 -0.06281 -0.05606 Alpha virt. eigenvalues -- -0.03612 -0.01944 -0.01253 -0.00719 -0.00073 Alpha virt. eigenvalues -- 0.00990 0.01654 0.02315 0.02716 0.03256 Alpha virt. eigenvalues -- 0.04379 0.07162 0.07923 0.09840 0.11806 Alpha virt. eigenvalues -- 0.14419 0.30173 0.30671 0.31910 0.33135 Alpha virt. eigenvalues -- 0.37355 0.37960 0.39106 0.40055 0.43528 Alpha virt. eigenvalues -- 0.46076 0.46844 0.49342 0.51876 0.54750 Alpha virt. eigenvalues -- 0.56557 0.59788 0.60247 0.63159 0.65081 Alpha virt. eigenvalues -- 0.65396 0.67975 0.69331 0.71612 0.72139 Alpha virt. eigenvalues -- 0.72970 0.74648 0.75479 0.75974 0.76638 Alpha virt. eigenvalues -- 0.78083 0.79472 0.81632 0.88537 0.97948 Alpha virt. eigenvalues -- 1.01113 1.08233 1.11530 1.12589 1.19163 Alpha virt. eigenvalues -- 1.26548 1.32387 1.34851 1.40191 1.49086 Alpha virt. eigenvalues -- 1.52170 1.55481 1.56271 1.61234 1.64528 Alpha virt. eigenvalues -- 1.67799 1.72112 1.75435 1.78978 1.81136 Alpha virt. eigenvalues -- 1.82708 1.83194 1.84868 1.91713 1.95357 Alpha virt. eigenvalues -- 1.98284 2.01106 2.07630 2.11707 2.12682 Alpha virt. eigenvalues -- 2.15477 2.16807 2.21161 2.24481 2.28878 Alpha virt. eigenvalues -- 2.30292 2.38646 2.43703 2.53649 2.55013 Alpha virt. eigenvalues -- 2.56892 2.64598 3.93957 4.01564 4.05004 Alpha virt. eigenvalues -- 4.13713 4.32592 4.35012 4.38825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037804 0.371211 -0.044975 -0.029028 -0.030038 0.352588 2 C 0.371211 5.072883 0.300768 -0.027559 -0.015547 -0.058036 3 C -0.044975 0.300768 5.103315 0.391047 -0.038655 -0.025509 4 C -0.029028 -0.027559 0.391047 5.001133 0.414571 0.004716 5 C -0.030038 -0.015547 -0.038655 0.414571 5.032226 0.238665 6 C 0.352588 -0.058036 -0.025509 0.004716 0.238665 5.212810 7 H -0.034410 -0.002106 -0.000255 -0.008023 -0.031242 0.366989 8 H -0.022846 0.003891 0.000422 0.002018 -0.023388 0.365060 9 C 0.002665 0.000132 0.003492 -0.042477 0.359686 -0.033511 10 H -0.000103 -0.000009 -0.000072 -0.004142 -0.026028 0.002799 11 H 0.000054 -0.000009 0.000135 -0.005578 -0.035361 -0.002830 12 H 0.000135 0.000005 -0.000122 0.004297 -0.027015 -0.004968 13 H -0.002331 0.000221 -0.002729 -0.049843 0.381020 -0.024877 14 H 0.000158 0.001472 -0.036771 0.361745 -0.041341 -0.002105 15 H 0.003613 -0.019672 0.371950 -0.027599 0.003682 0.000508 16 H -0.003706 -0.025516 0.380680 -0.041694 -0.004783 0.000800 17 H -0.026401 0.378111 -0.026582 0.003709 0.000176 0.004416 18 H -0.037319 0.379580 -0.035740 -0.005327 -0.000056 -0.002717 19 H 0.369716 -0.026214 0.003656 0.002250 0.002544 -0.027285 20 H 0.382149 -0.036900 -0.001673 -0.002730 -0.002481 -0.039234 7 8 9 10 11 12 1 C -0.034410 -0.022846 0.002665 -0.000103 0.000054 0.000135 2 C -0.002106 0.003891 0.000132 -0.000009 -0.000009 0.000005 3 C -0.000255 0.000422 0.003492 -0.000072 0.000135 -0.000122 4 C -0.008023 0.002018 -0.042477 -0.004142 -0.005578 0.004297 5 C -0.031242 -0.023388 0.359686 -0.026028 -0.035361 -0.027015 6 C 0.366989 0.365060 -0.033511 0.002799 -0.002830 -0.004968 7 H 0.507954 -0.024961 0.000057 -0.000057 0.002804 -0.000116 8 H -0.024961 0.463724 -0.004095 0.000106 -0.000626 0.004721 9 C 0.000057 -0.004095 5.088491 0.375304 0.379322 0.375074 10 H -0.000057 0.000106 0.375304 0.485259 -0.023214 -0.022624 11 H 0.002804 -0.000626 0.379322 -0.023214 0.515368 -0.024765 12 H -0.000116 0.004721 0.375074 -0.022624 -0.024765 0.494618 13 H 0.003462 -0.004823 -0.030942 -0.001340 0.003694 -0.002208 14 H 0.001847 -0.000089 -0.003216 0.000200 0.004004 0.000001 15 H -0.000042 0.000004 -0.000119 0.000003 0.000001 0.000002 16 H 0.000112 -0.000078 0.000015 0.000020 0.000001 -0.000002 17 H -0.000079 -0.000123 0.000003 -0.000000 0.000000 -0.000000 18 H 0.003640 -0.000099 -0.000006 0.000000 -0.000004 -0.000000 19 H -0.003120 -0.000297 -0.000074 0.000001 0.000002 -0.000006 20 H 0.004367 -0.003366 0.000076 0.000001 0.000002 -0.000003 13 14 15 16 17 18 1 C -0.002331 0.000158 0.003613 -0.003706 -0.026401 -0.037319 2 C 0.000221 0.001472 -0.019672 -0.025516 0.378111 0.379580 3 C -0.002729 -0.036771 0.371950 0.380680 -0.026582 -0.035740 4 C -0.049843 0.361745 -0.027599 -0.041694 0.003709 -0.005327 5 C 0.381020 -0.041341 0.003682 -0.004783 0.000176 -0.000056 6 C -0.024877 -0.002105 0.000508 0.000800 0.004416 -0.002717 7 H 0.003462 0.001847 -0.000042 0.000112 -0.000079 0.003640 8 H -0.004823 -0.000089 0.000004 -0.000078 -0.000123 -0.000099 9 C -0.030942 -0.003216 -0.000119 0.000015 0.000003 -0.000006 10 H -0.001340 0.000200 0.000003 0.000020 -0.000000 0.000000 11 H 0.003694 0.004004 0.000001 0.000001 0.000000 -0.000004 12 H -0.002208 0.000001 0.000002 -0.000002 -0.000000 -0.000000 13 H 0.495742 0.004005 -0.000047 0.003439 -0.000059 0.000064 14 H 0.004005 0.465189 -0.004255 0.003557 -0.000114 0.001227 15 H -0.000047 -0.004255 0.469666 -0.024753 -0.002152 -0.003555 16 H 0.003439 0.003557 -0.024753 0.486743 -0.004804 0.003888 17 H -0.000059 -0.000114 -0.002152 -0.004804 0.477936 -0.025377 18 H 0.000064 0.001227 -0.003555 0.003888 -0.025377 0.522883 19 H 0.000072 0.000013 -0.000088 0.000026 -0.000232 -0.003740 20 H 0.003510 0.000027 -0.000048 0.002915 -0.003903 0.004447 19 20 1 C 0.369716 0.382149 2 C -0.026214 -0.036900 3 C 0.003656 -0.001673 4 C 0.002250 -0.002730 5 C 0.002544 -0.002481 6 C -0.027285 -0.039234 7 H -0.003120 0.004367 8 H -0.000297 -0.003366 9 C -0.000074 0.000076 10 H 0.000001 0.000001 11 H 0.000002 0.000002 12 H -0.000006 -0.000003 13 H 0.000072 0.003510 14 H 0.000013 0.000027 15 H -0.000088 -0.000048 16 H 0.000026 0.002915 17 H -0.000232 -0.003903 18 H -0.003740 0.004447 19 H 0.485864 -0.024915 20 H -0.024915 0.525329 Mulliken charges: 1 1 C -0.288934 2 C -0.296707 3 C -0.342381 4 C 0.058515 5 C -0.156634 6 C -0.328279 7 H 0.213179 8 H 0.244847 9 C -0.469878 10 H 0.213895 11 H 0.187002 12 H 0.202977 13 H 0.223970 14 H 0.244447 15 H 0.232903 16 H 0.223140 17 H 0.225475 18 H 0.198209 19 H 0.221826 20 H 0.192429 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.125321 2 C 0.126977 3 C 0.113662 4 C 0.302962 5 C 0.067336 6 C 0.129747 9 C 0.133996 Electronic spatial extent (au): = 817.1349 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0492 Y= 0.7400 Z= -0.3543 Tot= 0.8219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2441 YY= -34.4985 ZZ= -38.7684 XY= 0.7322 XZ= -0.0429 YZ= -0.8060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2595 YY= 0.0052 ZZ= -4.2647 XY= 0.7322 XZ= -0.0429 YZ= -0.8060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6873 YYY= 0.3476 ZZZ= -0.5386 XYY= 2.8468 XXY= 1.1842 XXZ= 1.4899 XZZ= -0.0328 YZZ= 1.5760 YYZ= -1.6085 XYZ= 1.0495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -590.1022 YYYY= -266.8358 ZZZZ= -92.9898 XXXY= 0.8633 XXXZ= -2.2556 YYYX= 5.2532 YYYZ= -3.8930 ZZZX= 2.4678 ZZZY= -1.0021 XXYY= -143.5939 XXZZ= -123.4069 YYZZ= -62.7184 XXYZ= 0.1493 YYXZ= -2.4780 ZZXY= -0.1344 N-N= 3.172963935111D+02 E-N=-1.257010996063D+03 KE= 2.715186592063D+02 B after Tr= -0.001462 0.019367 -0.015887 Rot= 0.999992 -0.000219 0.000949 0.003882 Ang= -0.46 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=1.5266948 B2=1.59923967 B3=1.4583408 B4=1.42034426 B5=1.51952593 B6=1.09431283 B7=1.09534598 B8=1.52298692 B9=1.09435568 B10=1.09486339 B11=1.09330435 B12=1.09293634 B13=1.09328286 B14=1.09280691 B15=1.09378444 B16=1.09340164 B17=1.09479486 B18=1.09811774 B19=1.09601557 A1=108.50062594 A2=103.8532465 A3=123.03188401 A4=110.74639297 A5=112.87380028 A6=114.28387117 A7=110.62198214 A8=109.81525025 A9=111.88224496 A10=110.44002099 A11=103.59503719 A12=117.33467458 A13=112.54204878 A14=112.19780219 A15=113.28086229 A16=111.16514304 A17=109.61608421 A18=110.88164001 D1=-50.1264346 D2=75.90685211 D3=52.59711259 D4=62.78596389 D5=-173.59770958 D6=-175.37673209 D7=178.78042654 D8=-60.84133 D9=60.06446515 D10=-52.68178656 D11=90.26890477 D12=-166.43434852 D13=-40.62331036 D14=171.06932226 D15=-67.34496058 D16=172.03574848 D17=-70.31219729 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C7H13(1+)\BESSELMAN\24-Jul- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13(+1) 1-meth ylcyclohexene tertiary cation\\1,1\C,-0.0418850947,-0.0335988369,0.031 2013065\C,0.0096948348,0.0993303544,1.55122313\C,1.5342558936,-0.01890 4614,2.0195196217\C,2.0107805592,-1.226783603,1.3556593251\C,2.3309755 368,-1.2751703781,-0.0272765782\C,0.6798752634,-1.290915808,-0.4239635 629\H,0.2166451796,-2.207611032,-0.0463283844\H,0.7744509418,-1.387541 4542,-1.5109326263\C,3.0323392346,-2.4989420109,-0.6016989857\H,4.0984 308236,-2.4644817659,-0.3570041397\H,2.6171700535,-3.4310318121,-0.204 7493848\H,2.940401518,-2.5154917326,-1.6910051679\H,2.6843205174,-0.32 50837539,-0.4359238239\H,1.9030873331,-2.1802330747,1.8796857359\H,1.5 65337393,-0.0995663251,3.1089022748\H,2.0646680434,0.8755863004,1.6805 308891\H,-0.3593585023,1.0626813715,1.9135511703\H,-0.5758995325,-0.68 78906878,2.0369576792\H,-1.0875301677,-0.0979361948,-0.2979637991\H,0. 3885798113,0.8503769252,-0.4530888487\\Version=ES64L-G16RevC.01\State= 1-A\HF=-274.2831269\RMSD=4.037e-09\RMSF=5.757e-06\Dipole=0.0977312,-0. 0908876,0.2945324\Quadrupole=-0.1348799,-0.8714367,1.0063166,-2.519915 3,-0.6009206,1.7582628\PG=C01 [X(C7H13)]\\@ The archive entry for this job was punched. SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 32 minutes 24.8 seconds. Elapsed time: 0 days 0 hours 32 minutes 24.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 06:19:38 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/509366/Gau-4258.chk" --------------------------------------------- C7H13(+1) 1-methylcyclohexene tertiary cation --------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0418850947,-0.0335988369,0.0312013065 C,0,0.0096948348,0.0993303544,1.55122313 C,0,1.5342558936,-0.018904614,2.0195196217 C,0,2.0107805592,-1.226783603,1.3556593251 C,0,2.3309755368,-1.2751703781,-0.0272765782 C,0,0.6798752634,-1.290915808,-0.4239635629 H,0,0.2166451796,-2.207611032,-0.0463283844 H,0,0.7744509418,-1.3875414542,-1.5109326263 C,0,3.0323392346,-2.4989420109,-0.6016989857 H,0,4.0984308236,-2.4644817659,-0.3570041397 H,0,2.6171700535,-3.4310318121,-0.2047493848 H,0,2.940401518,-2.5154917326,-1.6910051679 H,0,2.6843205174,-0.3250837539,-0.4359238239 H,0,1.9030873331,-2.1802330747,1.8796857359 H,0,1.565337393,-0.0995663251,3.1089022748 H,0,2.0646680434,0.8755863004,1.6805308891 H,0,-0.3593585023,1.0626813715,1.9135511703 H,0,-0.5758995325,-0.6878906878,2.0369576792 H,0,-1.0875301677,-0.0979361948,-0.2979637991 H,0,0.3885798113,0.8503769252,-0.4530888487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5195 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0981 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.096 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5992 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0934 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4583 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0928 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0938 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4203 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.0933 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.6982 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.523 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0943 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0953 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.7464 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.6161 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.8816 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 108.302 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 110.3924 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 106.7855 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.5006 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 113.2809 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 111.1651 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 106.8501 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 109.0766 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 107.8164 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 103.8532 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 108.9339 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 108.124 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 112.542 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 112.1978 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 110.8254 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 123.0319 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 118.1604 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 117.3347 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 90.4913 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 119.8959 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 114.0366 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 110.622 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 103.595 calculate D2E/DX2 analytically ! ! A27 A(9,5,13) 114.1171 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 112.593 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 112.8738 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 114.2839 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 109.7996 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 98.5504 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 107.7643 calculate D2E/DX2 analytically ! ! A34 A(5,9,10) 109.8153 calculate D2E/DX2 analytically ! ! A35 A(5,9,11) 111.8822 calculate D2E/DX2 analytically ! ! A36 A(5,9,12) 110.44 calculate D2E/DX2 analytically ! ! A37 A(10,9,11) 108.3695 calculate D2E/DX2 analytically ! ! A38 A(10,9,12) 107.7687 calculate D2E/DX2 analytically ! ! A39 A(11,9,12) 108.4487 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.5971 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 171.0693 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -67.345 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 172.0357 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,17) -69.492 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) 52.0937 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -70.3122 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,17) 48.16 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,18) 169.7457 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -62.2263 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 62.786 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -173.5977 calculate D2E/DX2 analytically ! ! D13 D(19,1,6,5) 177.5479 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,7) -57.4399 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) 66.1764 calculate D2E/DX2 analytically ! ! D16 D(20,1,6,5) 60.9662 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,7) -174.0216 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,8) -50.4052 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -50.1264 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -170.2608 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 69.2244 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -172.5937 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,15) 67.272 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,16) -53.2428 calculate D2E/DX2 analytically ! ! D25 D(18,2,3,4) 71.1101 calculate D2E/DX2 analytically ! ! D26 D(18,2,3,15) -49.0242 calculate D2E/DX2 analytically ! ! D27 D(18,2,3,16) -169.539 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 75.9069 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) -89.8612 calculate D2E/DX2 analytically ! ! D30 D(15,3,4,5) -166.4343 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,14) 27.7976 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) -40.6233 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,14) 153.6086 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -75.6089 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) 170.1105 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,13) 29.533 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,6) 90.2689 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,9) -24.0117 calculate D2E/DX2 analytically ! ! D39 D(14,4,5,13) -164.5892 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 62.2254 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) -64.4494 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,8) -176.9099 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) -175.3767 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,7) 57.9484 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,8) -54.512 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,1) -52.6818 calculate D2E/DX2 analytically ! ! D47 D(13,5,6,7) -179.3566 calculate D2E/DX2 analytically ! ! D48 D(13,5,6,8) 68.1829 calculate D2E/DX2 analytically ! ! D49 D(4,5,9,10) -78.1037 calculate D2E/DX2 analytically ! ! D50 D(4,5,9,11) 42.2745 calculate D2E/DX2 analytically ! ! D51 D(4,5,9,12) 163.1803 calculate D2E/DX2 analytically ! ! D52 D(6,5,9,10) 178.7804 calculate D2E/DX2 analytically ! ! D53 D(6,5,9,11) -60.8413 calculate D2E/DX2 analytically ! ! D54 D(6,5,9,12) 60.0645 calculate D2E/DX2 analytically ! ! D55 D(13,5,9,10) 62.4443 calculate D2E/DX2 analytically ! ! D56 D(13,5,9,11) -177.1775 calculate D2E/DX2 analytically ! ! D57 D(13,5,9,12) -56.2717 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 -0.041885 -0.033599 0.031201 2 6 0 0.009695 0.099330 1.551223 3 6 0 1.534256 -0.018905 2.019520 4 6 0 2.010781 -1.226784 1.355659 5 6 0 2.330976 -1.275170 -0.027277 6 6 0 0.679875 -1.290916 -0.423964 7 1 0 0.216645 -2.207611 -0.046328 8 1 0 0.774451 -1.387541 -1.510933 9 6 0 3.032339 -2.498942 -0.601699 10 1 0 4.098431 -2.464482 -0.357004 11 1 0 2.617170 -3.431032 -0.204749 12 1 0 2.940402 -2.515492 -1.691005 13 1 0 2.684321 -0.325084 -0.435924 14 1 0 1.903087 -2.180233 1.879686 15 1 0 1.565337 -0.099566 3.108902 16 1 0 2.064668 0.875586 1.680531 17 1 0 -0.359359 1.062681 1.913551 18 1 0 -0.575900 -0.687891 2.036958 19 1 0 -1.087530 -0.097936 -0.297964 20 1 0 0.388580 0.850377 -0.453089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526695 0.000000 3 C 2.537291 1.599240 0.000000 4 C 2.718697 2.408561 1.458341 0.000000 5 C 2.678691 3.125581 2.530285 1.420344 0.000000 6 C 1.519526 2.506649 2.884196 2.223169 1.698158 7 H 2.190703 2.813712 3.285462 2.479216 2.310888 8 H 2.208561 3.488902 3.861938 3.125972 2.153284 9 C 3.991157 4.530174 3.907125 2.548180 1.522987 10 H 4.816857 5.189627 4.266580 2.970420 2.155709 11 H 4.320740 4.727137 4.214580 2.767904 2.182004 12 H 4.244976 5.092974 4.688090 3.436150 2.162820 13 H 2.781253 3.358944 2.728662 2.115771 1.092936 14 H 3.436255 2.981482 2.197028 1.093283 2.153772 15 H 3.472716 2.210418 1.092807 2.131408 3.435675 16 H 2.825681 2.200502 1.093784 2.128005 2.759217 17 H 2.201332 1.093402 2.183308 3.342223 4.058357 18 H 2.176311 1.094795 2.213730 2.728642 3.613293 19 H 1.098118 2.159238 3.500105 3.688942 3.625649 20 H 1.096016 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 2.884691 2.675813 0.000000 10 H 3.615005 3.902661 3.679700 1.094356 0.000000 11 H 2.895041 2.698958 3.045912 1.094863 1.775256 12 H 2.866175 3.196655 2.448681 1.093304 1.767256 13 H 2.225034 3.128117 2.435582 2.207772 2.565728 14 H 2.755709 2.560150 3.660392 2.744823 3.146921 15 H 3.832036 4.027196 4.860788 4.655927 4.901214 16 H 3.322692 3.987899 4.119690 4.187171 4.409512 17 H 3.476119 3.855868 4.360757 5.524062 6.121126 18 H 2.827851 2.697732 3.860114 4.823049 5.544068 19 H 2.136071 2.492974 2.569309 4.778118 5.700721 20 H 2.161212 3.089710 2.505236 4.269600 4.975994 11 12 13 14 15 11 H 0.000000 12 H 1.775288 0.000000 13 H 3.115263 2.537458 0.000000 14 H 2.533630 3.733397 3.068216 0.000000 15 H 4.815112 5.546766 3.724080 2.440128 0.000000 16 H 4.733550 4.861438 2.510968 3.066562 1.800138 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 4.899936 3.781202 4.245222 4.317921 20 H 4.833089 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 1.768226 0.000000 19 H 3.846887 2.601551 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): 4.6630785 2.0972396 1.6098256 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2963935111 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. One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 3.43D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/509366/Gau-4258.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=38532487. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -274.283126855 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 131 NBasis= 131 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 131 NOA= 27 NOB= 27 NVA= 104 NVB= 104 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. 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 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=38540676. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.46D-15 1.59D-09 XBig12= 6.61D+01 4.16D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.46D-15 1.59D-09 XBig12= 5.70D+00 3.30D-01. 60 vectors produced by pass 2 Test12= 4.46D-15 1.59D-09 XBig12= 3.14D-02 3.40D-02. 60 vectors produced by pass 3 Test12= 4.46D-15 1.59D-09 XBig12= 3.67D-05 7.44D-04. 60 vectors produced by pass 4 Test12= 4.46D-15 1.59D-09 XBig12= 2.36D-08 1.56D-05. 23 vectors produced by pass 5 Test12= 4.46D-15 1.59D-09 XBig12= 1.11D-11 2.89D-07. 3 vectors produced by pass 6 Test12= 4.46D-15 1.59D-09 XBig12= 5.44D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 326 with 63 vectors. Isotropic polarizability for W= 0.000000 70.38 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.46785 -10.41124 -10.40619 -10.38833 -10.38051 Alpha occ. eigenvalues -- -10.36456 -10.34959 -1.06170 -0.96375 -0.94268 Alpha occ. eigenvalues -- -0.86796 -0.80576 -0.77911 -0.76191 -0.67359 Alpha occ. eigenvalues -- -0.66022 -0.63759 -0.61573 -0.59493 -0.59122 Alpha occ. eigenvalues -- -0.56441 -0.55900 -0.54346 -0.52916 -0.51875 Alpha occ. eigenvalues -- -0.51553 -0.50466 Alpha virt. eigenvalues -- -0.28856 -0.08726 -0.07847 -0.06281 -0.05606 Alpha virt. eigenvalues -- -0.03612 -0.01944 -0.01253 -0.00719 -0.00073 Alpha virt. eigenvalues -- 0.00990 0.01654 0.02315 0.02716 0.03256 Alpha virt. eigenvalues -- 0.04379 0.07162 0.07923 0.09840 0.11806 Alpha virt. eigenvalues -- 0.14419 0.30173 0.30671 0.31910 0.33135 Alpha virt. eigenvalues -- 0.37355 0.37960 0.39106 0.40055 0.43528 Alpha virt. eigenvalues -- 0.46076 0.46844 0.49342 0.51876 0.54750 Alpha virt. eigenvalues -- 0.56557 0.59788 0.60247 0.63159 0.65081 Alpha virt. eigenvalues -- 0.65396 0.67975 0.69331 0.71612 0.72139 Alpha virt. eigenvalues -- 0.72970 0.74648 0.75479 0.75974 0.76638 Alpha virt. eigenvalues -- 0.78083 0.79472 0.81632 0.88537 0.97948 Alpha virt. eigenvalues -- 1.01113 1.08233 1.11530 1.12589 1.19163 Alpha virt. eigenvalues -- 1.26548 1.32387 1.34851 1.40191 1.49086 Alpha virt. eigenvalues -- 1.52170 1.55481 1.56271 1.61234 1.64528 Alpha virt. eigenvalues -- 1.67799 1.72112 1.75435 1.78978 1.81136 Alpha virt. eigenvalues -- 1.82708 1.83194 1.84868 1.91713 1.95357 Alpha virt. eigenvalues -- 1.98284 2.01106 2.07630 2.11707 2.12682 Alpha virt. eigenvalues -- 2.15477 2.16807 2.21161 2.24481 2.28878 Alpha virt. eigenvalues -- 2.30292 2.38646 2.43703 2.53649 2.55013 Alpha virt. eigenvalues -- 2.56892 2.64598 3.93957 4.01564 4.05004 Alpha virt. eigenvalues -- 4.13713 4.32592 4.35012 4.38825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037804 0.371211 -0.044975 -0.029028 -0.030038 0.352588 2 C 0.371211 5.072883 0.300768 -0.027559 -0.015547 -0.058036 3 C -0.044975 0.300768 5.103315 0.391047 -0.038655 -0.025509 4 C -0.029028 -0.027559 0.391047 5.001133 0.414571 0.004716 5 C -0.030038 -0.015547 -0.038655 0.414571 5.032226 0.238665 6 C 0.352588 -0.058036 -0.025509 0.004716 0.238665 5.212810 7 H -0.034410 -0.002106 -0.000255 -0.008023 -0.031242 0.366989 8 H -0.022846 0.003891 0.000422 0.002018 -0.023388 0.365060 9 C 0.002665 0.000132 0.003492 -0.042477 0.359686 -0.033511 10 H -0.000103 -0.000009 -0.000072 -0.004142 -0.026028 0.002799 11 H 0.000054 -0.000009 0.000135 -0.005578 -0.035361 -0.002830 12 H 0.000135 0.000005 -0.000122 0.004297 -0.027015 -0.004968 13 H -0.002331 0.000221 -0.002729 -0.049843 0.381020 -0.024877 14 H 0.000158 0.001472 -0.036771 0.361745 -0.041341 -0.002105 15 H 0.003613 -0.019672 0.371950 -0.027599 0.003682 0.000508 16 H -0.003706 -0.025516 0.380680 -0.041694 -0.004783 0.000800 17 H -0.026401 0.378111 -0.026582 0.003709 0.000176 0.004416 18 H -0.037319 0.379580 -0.035740 -0.005327 -0.000056 -0.002717 19 H 0.369716 -0.026214 0.003656 0.002250 0.002544 -0.027285 20 H 0.382149 -0.036900 -0.001673 -0.002730 -0.002481 -0.039234 7 8 9 10 11 12 1 C -0.034410 -0.022846 0.002665 -0.000103 0.000054 0.000135 2 C -0.002106 0.003891 0.000132 -0.000009 -0.000009 0.000005 3 C -0.000255 0.000422 0.003492 -0.000072 0.000135 -0.000122 4 C -0.008023 0.002018 -0.042477 -0.004142 -0.005578 0.004297 5 C -0.031242 -0.023388 0.359686 -0.026028 -0.035361 -0.027015 6 C 0.366989 0.365060 -0.033511 0.002799 -0.002830 -0.004968 7 H 0.507954 -0.024961 0.000057 -0.000057 0.002804 -0.000116 8 H -0.024961 0.463724 -0.004095 0.000106 -0.000626 0.004721 9 C 0.000057 -0.004095 5.088491 0.375304 0.379322 0.375074 10 H -0.000057 0.000106 0.375304 0.485259 -0.023214 -0.022624 11 H 0.002804 -0.000626 0.379322 -0.023214 0.515368 -0.024765 12 H -0.000116 0.004721 0.375074 -0.022624 -0.024765 0.494618 13 H 0.003462 -0.004823 -0.030942 -0.001340 0.003694 -0.002208 14 H 0.001847 -0.000089 -0.003216 0.000200 0.004004 0.000001 15 H -0.000042 0.000004 -0.000119 0.000003 0.000001 0.000002 16 H 0.000112 -0.000078 0.000015 0.000020 0.000001 -0.000002 17 H -0.000079 -0.000123 0.000003 -0.000000 0.000000 -0.000000 18 H 0.003640 -0.000099 -0.000006 0.000000 -0.000004 -0.000000 19 H -0.003120 -0.000297 -0.000074 0.000001 0.000002 -0.000006 20 H 0.004367 -0.003366 0.000076 0.000001 0.000002 -0.000003 13 14 15 16 17 18 1 C -0.002331 0.000158 0.003613 -0.003706 -0.026401 -0.037319 2 C 0.000221 0.001472 -0.019672 -0.025516 0.378111 0.379580 3 C -0.002729 -0.036771 0.371950 0.380680 -0.026582 -0.035740 4 C -0.049843 0.361745 -0.027599 -0.041694 0.003709 -0.005327 5 C 0.381020 -0.041341 0.003682 -0.004783 0.000176 -0.000056 6 C -0.024877 -0.002105 0.000508 0.000800 0.004416 -0.002717 7 H 0.003462 0.001847 -0.000042 0.000112 -0.000079 0.003640 8 H -0.004823 -0.000089 0.000004 -0.000078 -0.000123 -0.000099 9 C -0.030942 -0.003216 -0.000119 0.000015 0.000003 -0.000006 10 H -0.001340 0.000200 0.000003 0.000020 -0.000000 0.000000 11 H 0.003694 0.004004 0.000001 0.000001 0.000000 -0.000004 12 H -0.002208 0.000001 0.000002 -0.000002 -0.000000 -0.000000 13 H 0.495742 0.004005 -0.000047 0.003439 -0.000059 0.000064 14 H 0.004005 0.465189 -0.004255 0.003557 -0.000114 0.001227 15 H -0.000047 -0.004255 0.469666 -0.024753 -0.002152 -0.003555 16 H 0.003439 0.003557 -0.024753 0.486743 -0.004804 0.003888 17 H -0.000059 -0.000114 -0.002152 -0.004804 0.477936 -0.025377 18 H 0.000064 0.001227 -0.003555 0.003888 -0.025377 0.522883 19 H 0.000072 0.000013 -0.000088 0.000026 -0.000232 -0.003740 20 H 0.003510 0.000027 -0.000048 0.002915 -0.003903 0.004447 19 20 1 C 0.369716 0.382149 2 C -0.026214 -0.036900 3 C 0.003656 -0.001673 4 C 0.002250 -0.002730 5 C 0.002544 -0.002481 6 C -0.027285 -0.039234 7 H -0.003120 0.004367 8 H -0.000297 -0.003366 9 C -0.000074 0.000076 10 H 0.000001 0.000001 11 H 0.000002 0.000002 12 H -0.000006 -0.000003 13 H 0.000072 0.003510 14 H 0.000013 0.000027 15 H -0.000088 -0.000048 16 H 0.000026 0.002915 17 H -0.000232 -0.003903 18 H -0.003740 0.004447 19 H 0.485864 -0.024915 20 H -0.024915 0.525329 Mulliken charges: 1 1 C -0.288934 2 C -0.296707 3 C -0.342381 4 C 0.058515 5 C -0.156634 6 C -0.328279 7 H 0.213179 8 H 0.244847 9 C -0.469878 10 H 0.213895 11 H 0.187002 12 H 0.202977 13 H 0.223970 14 H 0.244447 15 H 0.232903 16 H 0.223140 17 H 0.225475 18 H 0.198209 19 H 0.221826 20 H 0.192429 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.125321 2 C 0.126977 3 C 0.113662 4 C 0.302962 5 C 0.067336 6 C 0.129747 9 C 0.133995 APT charges: 1 1 C -0.053398 2 C 0.198935 3 C -0.192416 4 C 0.458474 5 C -0.081755 6 C 0.119644 7 H 0.015782 8 H 0.051671 9 C 0.072288 10 H 0.028116 11 H 0.021605 12 H 0.031298 13 H 0.031392 14 H 0.078315 15 H 0.071603 16 H 0.040812 17 H 0.036182 18 H 0.000115 19 H 0.062194 20 H 0.009142 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017938 2 C 0.235232 3 C -0.080002 4 C 0.536789 5 C -0.050363 6 C 0.187098 9 C 0.153307 Electronic spatial extent (au): = 817.1349 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0492 Y= 0.7400 Z= -0.3543 Tot= 0.8219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2441 YY= -34.4985 ZZ= -38.7684 XY= 0.7322 XZ= -0.0429 YZ= -0.8060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2595 YY= 0.0052 ZZ= -4.2647 XY= 0.7322 XZ= -0.0429 YZ= -0.8060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6873 YYY= 0.3476 ZZZ= -0.5386 XYY= 2.8468 XXY= 1.1842 XXZ= 1.4899 XZZ= -0.0328 YZZ= 1.5760 YYZ= -1.6085 XYZ= 1.0495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -590.1022 YYYY= -266.8358 ZZZZ= -92.9898 XXXY= 0.8633 XXXZ= -2.2556 YYYX= 5.2532 YYYZ= -3.8930 ZZZX= 2.4678 ZZZY= -1.0021 XXYY= -143.5939 XXZZ= -123.4069 YYZZ= -62.7184 XXYZ= 0.1493 YYXZ= -2.4780 ZZXY= -0.1344 N-N= 3.172963935111D+02 E-N=-1.257010995380D+03 KE= 2.715186590912D+02 Exact polarizability: 82.131 1.680 70.683 -0.152 -1.234 58.334 Approx polarizability: 107.778 2.210 110.857 -0.717 -2.985 88.917 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 --- -7.3453 -2.4632 0.0006 0.0007 0.0008 10.0503 Low frequencies --- 110.1399 197.3447 204.8478 Diagonal vibrational polarizability: 50.9925684 30.4956929 1.8172942 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 -- 110.1374 197.3447 204.8477 Red. masses -- 2.5864 1.0695 3.3499 Frc consts -- 0.0185 0.0245 0.0828 IR Inten -- 20.1684 2.0517 38.6276 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.02 0.01 0.02 -0.12 -0.03 0.07 2 6 -0.11 0.02 -0.16 0.01 -0.00 -0.02 -0.11 -0.04 0.09 3 6 0.00 0.05 0.10 0.00 -0.01 -0.02 -0.03 0.16 -0.05 4 6 0.04 0.08 0.09 -0.01 -0.03 0.00 0.02 0.16 -0.03 5 6 0.05 -0.05 -0.02 -0.02 0.01 0.01 0.19 -0.15 -0.13 6 6 -0.06 -0.12 0.17 0.02 -0.01 0.02 -0.07 -0.11 -0.08 7 1 -0.19 -0.25 0.18 0.01 -0.04 0.02 0.08 -0.05 -0.09 8 1 0.05 -0.12 0.35 0.02 0.01 0.06 -0.04 -0.21 -0.23 9 6 0.07 0.01 -0.14 -0.01 0.03 -0.02 0.10 -0.01 0.10 10 1 0.05 0.04 -0.22 -0.11 -0.27 0.44 0.20 -0.08 0.34 11 1 0.17 -0.02 -0.15 -0.02 0.60 0.00 -0.08 0.19 0.12 12 1 0.01 0.04 -0.16 0.09 -0.22 -0.52 0.15 -0.06 -0.00 13 1 -0.06 0.03 0.00 -0.04 -0.01 0.01 0.25 -0.13 -0.13 14 1 0.07 0.14 0.09 -0.01 -0.05 -0.00 -0.10 0.34 0.05 15 1 0.05 0.07 0.18 -0.02 -0.01 -0.04 0.12 0.04 -0.12 16 1 0.09 -0.14 0.11 0.02 0.01 -0.02 -0.01 0.20 -0.05 17 1 -0.01 0.04 -0.37 0.02 0.01 -0.04 -0.15 0.01 0.17 18 1 -0.35 0.06 -0.19 -0.01 -0.02 -0.02 -0.03 -0.07 0.10 19 1 0.02 0.02 -0.04 0.01 -0.00 0.05 0.01 -0.00 0.15 20 1 0.17 0.06 -0.02 0.02 0.05 0.03 -0.22 0.01 0.07 4 5 6 A A A Frequencies -- 275.0360 296.8464 326.4921 Red. masses -- 2.2367 2.0399 1.9526 Frc consts -- 0.0997 0.1059 0.1226 IR Inten -- 0.3933 0.7003 0.4338 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.09 0.04 0.05 0.09 -0.01 -0.05 -0.09 2 6 0.02 0.08 0.07 -0.01 0.01 -0.06 0.02 0.00 0.08 3 6 -0.09 0.02 0.05 -0.02 -0.01 -0.04 0.00 0.09 -0.12 4 6 0.01 -0.09 -0.11 -0.05 -0.08 0.09 -0.04 -0.02 0.10 5 6 0.01 -0.04 -0.07 -0.02 -0.14 0.03 0.01 -0.05 0.13 6 6 0.01 -0.13 0.04 0.08 -0.04 -0.07 -0.05 -0.00 0.04 7 1 -0.13 -0.30 0.06 0.24 0.08 -0.09 -0.16 0.04 0.05 8 1 0.09 -0.10 0.26 0.07 -0.12 -0.25 -0.01 -0.03 0.06 9 6 -0.04 0.16 0.06 -0.02 0.15 -0.02 0.06 0.02 -0.08 10 1 0.17 0.25 0.14 0.18 0.33 -0.11 0.02 0.05 -0.20 11 1 -0.15 0.21 0.07 0.04 0.11 -0.03 0.29 0.03 -0.11 12 1 -0.16 0.23 0.09 -0.29 0.30 0.02 -0.06 0.04 -0.19 13 1 0.04 0.05 -0.06 -0.05 -0.27 0.03 -0.05 -0.08 0.13 14 1 0.10 -0.20 -0.17 -0.15 -0.00 0.15 -0.19 -0.05 0.12 15 1 -0.08 0.05 0.12 -0.12 0.00 -0.11 -0.07 -0.02 -0.38 16 1 -0.23 -0.02 0.06 0.09 0.02 -0.05 0.13 0.34 -0.14 17 1 -0.04 0.11 0.20 0.04 0.07 -0.18 -0.07 -0.01 0.27 18 1 0.15 0.17 0.09 -0.13 -0.06 -0.08 0.24 0.02 0.11 19 1 0.12 0.07 -0.24 0.11 -0.01 0.30 -0.04 0.03 -0.29 20 1 0.16 -0.18 -0.10 -0.07 0.25 0.12 0.08 -0.26 -0.11 7 8 9 A A A Frequencies -- 425.8900 481.6296 533.7119 Red. masses -- 2.4706 2.4175 2.1310 Frc consts -- 0.2640 0.3304 0.3576 IR Inten -- 0.8165 0.9880 5.9464 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 0.01 -0.07 0.13 -0.05 0.05 -0.11 0.03 2 6 0.10 -0.05 0.02 0.12 0.04 -0.01 -0.10 0.00 0.04 3 6 0.02 -0.07 -0.07 0.15 0.05 0.01 0.08 0.13 0.03 4 6 -0.12 0.20 0.05 0.10 -0.04 0.09 0.07 -0.01 0.05 5 6 -0.06 0.03 -0.09 -0.05 -0.07 -0.07 -0.07 0.09 -0.02 6 6 0.08 -0.07 0.05 -0.10 -0.06 -0.02 0.08 -0.08 -0.05 7 1 0.07 -0.15 0.05 -0.29 -0.26 -0.01 0.17 0.01 -0.05 8 1 0.09 -0.03 0.14 0.07 -0.06 0.26 -0.04 -0.02 -0.12 9 6 -0.11 0.01 -0.01 -0.12 -0.04 0.00 -0.12 -0.01 -0.00 10 1 -0.09 0.02 0.02 -0.07 -0.03 0.05 -0.15 -0.04 0.03 11 1 -0.21 -0.03 0.00 -0.26 -0.08 0.02 -0.21 -0.05 0.01 12 1 -0.08 0.02 0.07 -0.07 -0.03 0.10 -0.01 -0.03 0.08 13 1 -0.05 -0.05 -0.09 -0.12 -0.16 -0.06 -0.12 0.01 -0.02 14 1 -0.30 0.65 0.25 0.17 -0.05 0.07 0.23 -0.19 -0.05 15 1 0.05 -0.05 -0.00 0.03 0.05 -0.11 0.08 -0.02 -0.28 16 1 0.05 -0.12 -0.06 0.28 0.12 -0.00 0.21 0.43 -0.00 17 1 0.05 -0.00 0.12 0.05 -0.11 0.18 0.03 -0.01 -0.25 18 1 0.20 -0.08 0.03 0.30 0.09 0.01 -0.37 -0.03 0.00 19 1 0.06 -0.03 -0.09 -0.03 0.03 0.23 0.12 0.02 -0.18 20 1 0.18 -0.12 -0.00 -0.20 0.34 -0.03 0.10 -0.31 0.01 10 11 12 A A A Frequencies -- 588.7893 758.6015 812.8543 Red. masses -- 3.1256 2.0129 1.8908 Frc consts -- 0.6384 0.6825 0.7361 IR Inten -- 41.7222 38.1798 5.8613 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 0.03 -0.08 -0.01 0.03 -0.08 -0.03 2 6 0.04 -0.04 -0.01 0.10 -0.10 -0.12 0.09 -0.12 -0.01 3 6 0.01 0.04 0.00 -0.08 0.16 0.04 -0.11 0.09 0.07 4 6 0.05 -0.02 -0.01 0.01 0.05 -0.01 -0.05 0.01 0.03 5 6 0.02 -0.23 -0.13 -0.01 0.02 0.06 -0.01 -0.01 -0.04 6 6 -0.06 0.26 0.18 -0.02 -0.07 0.03 0.05 0.11 -0.06 7 1 0.18 0.34 0.15 0.16 0.29 0.01 -0.28 -0.29 -0.02 8 1 0.04 -0.02 -0.24 -0.06 -0.23 -0.37 0.13 0.29 0.45 9 6 -0.10 -0.02 -0.02 -0.06 0.01 -0.00 0.05 -0.01 0.00 10 1 0.14 0.06 0.15 -0.12 -0.02 -0.04 0.14 0.03 0.05 11 1 -0.30 0.06 0.01 0.02 -0.00 -0.01 -0.03 0.02 0.01 12 1 -0.18 0.04 0.04 -0.04 -0.02 -0.04 0.01 0.03 0.04 13 1 -0.13 -0.00 -0.08 -0.07 0.22 0.09 -0.01 -0.10 -0.05 14 1 0.11 -0.02 -0.03 0.13 -0.21 -0.12 0.01 -0.09 -0.02 15 1 0.02 0.01 -0.05 -0.02 0.21 0.19 -0.14 -0.01 -0.14 16 1 0.05 0.02 0.00 -0.04 -0.12 0.05 -0.06 0.30 0.05 17 1 0.07 0.06 -0.10 -0.06 0.01 0.23 0.17 -0.05 -0.20 18 1 -0.07 -0.06 -0.02 0.39 0.00 -0.08 -0.16 -0.04 -0.03 19 1 -0.22 0.02 -0.34 -0.01 -0.21 0.22 -0.07 -0.25 0.22 20 1 0.31 -0.28 -0.00 0.06 0.19 0.02 -0.21 0.10 -0.00 13 14 15 A A A Frequencies -- 869.3028 900.4679 915.1350 Red. masses -- 1.7485 1.9678 1.8121 Frc consts -- 0.7785 0.9401 0.8941 IR Inten -- 10.2964 2.5397 30.7956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.07 0.00 -0.07 0.06 -0.13 0.14 0.04 2 6 0.16 0.06 0.04 0.07 0.09 -0.05 0.04 -0.10 -0.03 3 6 0.05 0.06 -0.01 -0.05 -0.03 -0.01 -0.03 0.07 -0.00 4 6 -0.01 -0.02 -0.07 0.01 -0.07 0.08 -0.02 -0.02 0.02 5 6 0.01 -0.02 0.05 -0.06 0.07 -0.10 -0.04 0.03 -0.01 6 6 -0.11 -0.04 -0.04 -0.09 -0.04 0.01 0.10 -0.04 -0.01 7 1 -0.11 -0.05 -0.04 0.10 0.04 -0.01 0.23 -0.15 -0.01 8 1 -0.15 -0.01 -0.04 -0.34 0.09 -0.15 0.19 -0.06 0.08 9 6 -0.04 -0.00 0.02 0.14 0.03 -0.02 0.05 0.01 0.00 10 1 -0.15 -0.00 -0.12 0.11 -0.09 0.18 0.06 -0.00 0.04 11 1 0.19 -0.01 -0.01 -0.24 -0.08 0.02 -0.03 -0.01 0.01 12 1 -0.10 -0.03 -0.13 0.44 -0.01 0.25 0.09 0.01 0.06 13 1 0.17 -0.06 0.02 -0.21 -0.08 -0.09 -0.06 -0.12 -0.02 14 1 -0.22 0.16 0.04 0.02 0.10 0.14 -0.01 -0.13 -0.01 15 1 -0.06 0.26 0.24 -0.40 0.09 -0.11 -0.13 0.21 0.16 16 1 -0.19 -0.08 0.01 0.12 0.02 -0.02 0.01 -0.17 0.01 17 1 0.37 0.04 -0.42 0.04 0.21 -0.00 0.04 -0.28 0.01 18 1 -0.31 -0.08 -0.02 0.12 0.05 -0.04 0.03 -0.29 -0.03 19 1 -0.02 0.03 -0.08 -0.07 -0.06 -0.02 -0.28 0.27 -0.44 20 1 -0.07 -0.26 0.05 0.11 -0.10 0.06 0.10 -0.32 -0.02 16 17 18 A A A Frequencies -- 945.8036 999.7756 1008.4312 Red. masses -- 1.5609 1.3488 1.5680 Frc consts -- 0.8227 0.7943 0.9395 IR Inten -- 8.9576 0.7401 57.3933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.05 -0.03 -0.01 -0.01 0.05 0.05 0.06 2 6 0.09 -0.05 0.04 -0.02 -0.01 -0.04 0.02 -0.04 -0.01 3 6 -0.04 -0.07 0.07 -0.03 0.01 0.04 -0.11 -0.05 -0.01 4 6 -0.04 0.03 -0.03 0.06 -0.09 -0.02 0.06 0.04 0.05 5 6 -0.02 0.01 -0.01 0.04 0.02 -0.02 0.05 -0.01 -0.01 6 6 -0.04 -0.07 0.04 0.04 0.02 0.04 -0.06 0.02 -0.06 7 1 0.07 0.23 0.02 0.25 -0.13 0.02 -0.17 -0.08 -0.06 8 1 0.10 -0.33 -0.26 -0.07 0.10 0.01 0.17 -0.10 0.06 9 6 0.04 0.01 0.01 -0.06 0.04 0.03 -0.05 0.05 0.03 10 1 0.01 -0.01 -0.00 -0.36 -0.05 -0.17 -0.37 -0.07 -0.15 11 1 0.06 0.00 0.01 0.19 -0.09 -0.01 0.17 -0.12 -0.00 12 1 0.05 -0.00 -0.00 0.09 -0.08 -0.10 0.15 -0.09 -0.08 13 1 -0.02 0.22 0.01 0.33 -0.19 -0.08 0.16 -0.03 -0.03 14 1 0.08 0.07 -0.05 -0.13 0.39 0.19 0.33 -0.08 -0.05 15 1 0.00 -0.31 -0.34 -0.19 0.00 -0.12 -0.08 -0.16 -0.17 16 1 -0.05 0.43 0.04 -0.07 0.22 0.03 0.18 -0.12 -0.02 17 1 0.22 -0.16 -0.22 -0.07 -0.18 0.10 -0.05 0.45 0.02 18 1 -0.24 0.17 0.00 0.09 0.19 -0.02 0.02 -0.28 -0.01 19 1 -0.07 0.06 -0.03 -0.20 -0.10 0.00 0.11 0.16 -0.12 20 1 0.07 0.11 -0.05 0.16 0.12 -0.01 0.00 -0.18 0.03 19 20 21 A A A Frequencies -- 1022.3652 1059.7696 1069.0584 Red. masses -- 1.4127 1.4207 1.3085 Frc consts -- 0.8700 0.9401 0.8811 IR Inten -- 5.4933 3.6144 1.3410 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.06 -0.10 -0.05 -0.02 0.07 0.04 0.01 2 6 -0.03 -0.06 0.06 0.02 0.07 -0.00 -0.03 -0.06 -0.00 3 6 -0.02 0.04 -0.05 -0.03 -0.03 -0.02 -0.02 0.02 0.02 4 6 0.06 -0.08 0.00 0.06 -0.03 0.01 0.03 -0.05 -0.01 5 6 0.02 -0.00 0.02 0.03 0.02 0.01 -0.02 0.03 -0.02 6 6 0.00 0.02 0.02 0.09 -0.01 0.02 -0.05 0.00 -0.02 7 1 -0.20 0.18 0.03 -0.05 0.13 0.04 -0.13 0.06 -0.02 8 1 0.24 -0.19 -0.03 0.31 -0.17 0.03 -0.21 0.13 -0.02 9 6 -0.01 0.07 -0.05 -0.03 -0.04 -0.01 0.01 -0.07 0.02 10 1 -0.19 -0.12 0.09 0.14 0.06 0.02 0.25 0.10 -0.00 11 1 -0.30 -0.15 -0.03 -0.04 0.09 -0.00 0.10 0.15 0.02 12 1 0.38 -0.04 0.16 -0.21 0.04 -0.03 -0.32 0.05 -0.08 13 1 -0.19 0.12 0.07 0.03 0.42 0.05 0.07 0.25 -0.01 14 1 -0.26 0.20 0.18 0.15 0.30 0.09 0.08 0.34 0.11 15 1 -0.02 0.12 0.12 -0.30 0.08 -0.08 -0.30 0.12 -0.05 16 1 -0.21 -0.13 -0.02 0.14 -0.06 -0.02 0.14 0.00 0.02 17 1 0.03 -0.11 -0.07 0.02 0.26 -0.05 -0.05 -0.23 0.06 18 1 -0.17 -0.11 0.05 -0.02 -0.03 -0.01 0.04 -0.21 0.01 19 1 0.24 0.05 0.10 -0.22 -0.14 0.04 0.41 0.25 -0.03 20 1 -0.14 0.09 -0.04 -0.38 -0.14 -0.02 0.11 0.02 0.01 22 23 24 A A A Frequencies -- 1114.8141 1150.9242 1184.2468 Red. masses -- 2.1490 1.3923 1.6559 Frc consts -- 1.5736 1.0866 1.3683 IR Inten -- 4.9796 4.8317 0.9597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.02 0.03 0.03 0.03 -0.01 -0.00 0.07 2 6 0.04 -0.01 -0.02 -0.01 -0.04 -0.02 0.01 0.02 -0.08 3 6 -0.09 -0.05 -0.01 -0.02 0.05 0.03 0.05 0.01 0.12 4 6 0.06 0.02 0.03 0.07 -0.07 -0.04 -0.11 -0.04 -0.07 5 6 0.19 0.06 0.11 -0.07 0.04 0.03 0.05 -0.07 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 -0.03 -0.11 -0.05 -0.10 -0.09 -0.04 8 1 -0.33 0.24 0.02 0.16 -0.13 0.00 -0.04 0.10 0.06 9 6 -0.10 -0.05 -0.14 0.03 -0.05 0.00 -0.01 0.05 -0.04 10 1 0.22 -0.00 0.18 0.19 0.04 0.04 -0.12 -0.08 0.06 11 1 -0.59 0.07 -0.08 0.00 0.09 0.01 -0.17 -0.11 -0.03 12 1 -0.17 0.09 0.15 -0.12 0.04 0.02 0.19 -0.01 0.06 13 1 0.19 -0.16 0.09 -0.16 -0.10 0.03 0.03 0.56 0.09 14 1 -0.10 -0.11 0.04 -0.20 0.31 0.15 -0.32 0.04 0.02 15 1 0.01 -0.15 -0.09 0.50 -0.24 -0.03 0.16 -0.15 -0.09 16 1 -0.24 0.10 -0.01 -0.10 0.01 0.03 0.39 0.14 0.10 17 1 0.04 0.03 -0.03 -0.09 0.46 0.05 -0.06 -0.02 0.09 18 1 -0.03 0.09 -0.02 0.04 0.00 -0.02 0.21 -0.08 -0.05 19 1 -0.02 0.09 -0.09 -0.27 -0.09 -0.07 0.06 0.11 -0.10 20 1 0.11 -0.00 0.01 0.14 -0.01 0.02 -0.06 -0.18 0.05 25 26 27 A A A Frequencies -- 1227.5648 1239.2714 1243.9755 Red. masses -- 1.2403 1.3971 1.3845 Frc consts -- 1.1012 1.2642 1.2623 IR Inten -- 4.7346 17.3331 8.5576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.02 0.07 -0.00 0.08 0.06 0.05 -0.07 2 6 0.01 -0.01 0.02 -0.05 -0.00 -0.02 -0.02 -0.03 0.10 3 6 -0.03 -0.00 -0.07 0.07 -0.04 0.00 0.00 0.03 -0.01 4 6 0.05 0.01 0.06 -0.01 0.03 -0.00 -0.06 -0.04 0.02 5 6 0.01 -0.06 0.01 0.01 0.01 0.03 0.03 0.03 -0.02 6 6 -0.00 0.01 -0.06 -0.06 0.02 -0.08 -0.03 -0.02 -0.00 7 1 0.22 -0.37 -0.09 -0.21 -0.04 -0.07 0.17 -0.10 -0.02 8 1 -0.11 0.14 0.04 0.41 -0.30 0.03 -0.12 0.03 -0.05 9 6 -0.00 0.01 0.03 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 10 1 -0.06 -0.01 -0.02 0.07 -0.00 0.04 0.04 0.00 0.02 11 1 0.10 -0.04 0.02 -0.10 0.02 -0.02 -0.05 0.02 -0.02 12 1 0.00 -0.02 -0.05 -0.00 0.02 0.05 -0.00 0.01 0.02 13 1 -0.35 0.57 0.12 0.11 0.05 0.02 0.30 0.19 -0.05 14 1 0.11 0.03 0.05 0.04 -0.05 -0.05 -0.10 -0.13 0.00 15 1 0.05 -0.00 0.01 -0.39 0.23 0.07 -0.04 0.08 0.06 16 1 -0.20 -0.11 -0.05 -0.19 0.22 -0.00 0.48 -0.28 -0.01 17 1 0.03 -0.10 -0.02 -0.08 -0.19 0.08 0.04 0.17 -0.07 18 1 -0.11 0.35 0.01 0.08 0.10 0.00 -0.19 -0.13 0.09 19 1 -0.07 -0.00 -0.05 -0.33 -0.18 -0.03 -0.41 -0.27 0.05 20 1 0.20 0.08 0.02 0.31 -0.01 0.08 0.17 0.24 -0.06 28 29 30 A A A Frequencies -- 1287.2199 1295.0458 1310.9326 Red. masses -- 1.3770 1.2600 1.2679 Frc consts -- 1.3443 1.2451 1.2838 IR Inten -- 2.7435 21.1036 2.4069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 -0.00 -0.01 0.07 0.04 0.04 0.02 2 6 0.01 0.02 0.02 0.02 0.01 -0.01 -0.01 0.03 0.01 3 6 -0.04 0.02 0.00 -0.06 0.03 -0.04 -0.03 0.01 -0.01 4 6 0.00 0.03 -0.10 -0.01 -0.04 0.05 -0.00 0.01 -0.05 5 6 -0.03 -0.01 0.11 0.01 0.04 -0.07 -0.01 -0.07 0.05 6 6 -0.04 0.05 -0.00 0.01 -0.01 -0.02 0.06 -0.05 -0.02 7 1 0.22 -0.31 -0.03 -0.33 0.33 0.02 -0.37 0.27 0.01 8 1 0.21 -0.17 -0.03 0.12 -0.05 0.07 -0.28 0.24 0.04 9 6 0.01 0.00 -0.04 -0.01 -0.01 0.01 0.01 0.03 -0.00 10 1 0.04 -0.04 0.09 0.03 0.04 -0.05 -0.09 -0.06 0.02 11 1 -0.13 -0.01 -0.02 0.04 0.04 0.00 -0.05 -0.06 0.00 12 1 0.05 0.04 0.10 -0.03 -0.01 -0.03 0.05 0.01 0.02 13 1 -0.03 -0.28 0.09 0.24 0.03 -0.11 -0.19 -0.12 0.07 14 1 0.24 0.23 -0.10 -0.10 -0.12 0.06 0.44 0.31 -0.07 15 1 -0.06 -0.03 -0.11 0.26 -0.13 -0.03 0.07 -0.03 -0.01 16 1 0.48 -0.26 -0.01 0.19 -0.29 -0.04 0.05 -0.05 -0.02 17 1 0.06 -0.21 -0.02 0.03 -0.31 0.03 0.01 -0.20 0.00 18 1 -0.07 0.27 0.02 -0.06 0.54 -0.01 -0.01 -0.12 0.01 19 1 0.22 0.07 0.04 0.00 0.02 0.01 -0.39 -0.18 -0.02 20 1 0.07 0.03 0.01 0.06 -0.14 0.06 0.06 -0.01 0.01 31 32 33 A A A Frequencies -- 1355.8348 1370.6678 1398.1453 Red. masses -- 1.2450 1.4104 1.3444 Frc consts -- 1.3484 1.5612 1.5484 IR Inten -- 2.1725 0.1341 0.5286 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.08 -0.00 0.00 -0.12 -0.08 -0.00 2 6 0.01 0.06 -0.02 0.01 -0.11 0.01 0.02 0.07 0.03 3 6 -0.02 0.02 -0.03 0.07 0.00 -0.02 -0.03 -0.00 0.01 4 6 -0.04 -0.04 0.07 -0.05 -0.02 -0.01 0.01 -0.00 0.00 5 6 -0.06 -0.01 0.01 -0.06 -0.04 0.02 0.02 0.01 -0.02 6 6 -0.03 0.02 0.01 0.04 -0.01 -0.00 0.03 0.00 -0.03 7 1 0.16 -0.12 -0.01 -0.13 0.18 0.01 -0.16 0.15 -0.02 8 1 0.07 -0.07 -0.01 -0.07 0.13 0.08 0.16 -0.03 0.10 9 6 0.00 0.00 -0.04 0.02 0.02 -0.03 -0.00 -0.00 0.01 10 1 0.10 -0.02 0.11 -0.01 -0.05 0.08 -0.02 0.02 -0.05 11 1 -0.02 0.00 -0.04 -0.05 -0.04 -0.02 -0.01 0.01 0.01 12 1 0.11 0.02 0.12 0.08 0.03 0.07 -0.02 -0.01 -0.04 13 1 0.55 0.18 -0.06 0.33 0.04 -0.02 -0.11 0.01 0.00 14 1 0.39 0.14 0.02 0.25 0.13 -0.05 -0.09 -0.04 0.02 15 1 0.35 -0.11 0.08 -0.07 0.18 0.16 0.07 -0.07 -0.04 16 1 -0.28 0.07 -0.02 -0.04 0.12 -0.02 0.04 -0.02 0.01 17 1 0.04 -0.21 -0.04 -0.04 0.54 -0.01 0.09 -0.04 -0.08 18 1 0.09 -0.29 -0.02 -0.07 0.39 0.01 0.02 -0.41 0.02 19 1 0.05 -0.01 0.03 0.19 0.16 -0.04 0.12 0.05 -0.00 20 1 -0.05 -0.01 -0.00 0.25 0.12 -0.00 0.69 0.40 0.01 34 35 36 A A A Frequencies -- 1451.4835 1491.5414 1499.1027 Red. masses -- 1.2153 1.1098 1.1112 Frc consts -- 1.5085 1.4547 1.4713 IR Inten -- 4.6738 5.5194 14.1771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 0.02 -0.01 -0.04 0.05 -0.04 2 6 0.00 -0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 4 6 -0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.03 0.02 -0.00 5 6 0.02 0.00 0.00 0.02 -0.00 0.00 -0.03 -0.01 0.00 6 6 0.01 -0.01 -0.00 -0.07 -0.03 -0.04 0.02 0.01 0.00 7 1 -0.04 0.03 -0.00 0.48 0.44 -0.06 -0.06 -0.07 0.00 8 1 -0.02 0.01 0.01 0.15 0.11 0.55 -0.05 0.02 -0.08 9 6 -0.13 -0.00 -0.03 -0.00 0.01 0.01 0.01 0.01 -0.01 10 1 0.47 0.22 0.27 0.05 0.01 0.06 -0.00 -0.08 0.15 11 1 0.57 -0.02 -0.09 -0.03 -0.18 0.00 0.07 -0.11 -0.02 12 1 0.47 -0.20 0.18 -0.04 -0.03 -0.16 -0.06 0.05 0.01 13 1 -0.11 -0.04 0.02 -0.10 -0.01 0.02 0.08 0.04 -0.01 14 1 -0.02 0.02 -0.01 0.06 0.05 -0.01 -0.09 -0.05 0.00 15 1 -0.03 0.01 -0.01 0.01 -0.00 -0.01 -0.06 -0.03 -0.11 16 1 0.03 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.08 0.02 17 1 0.00 0.02 -0.00 0.07 0.01 -0.18 -0.08 0.01 0.19 18 1 0.00 0.01 0.00 0.21 0.03 0.03 -0.20 -0.08 -0.03 19 1 -0.01 0.00 -0.01 0.03 -0.06 0.16 0.09 -0.18 0.58 20 1 0.02 0.01 0.00 0.03 -0.17 -0.03 0.33 -0.54 -0.09 37 38 39 A A A Frequencies -- 1507.3322 1518.3301 1524.1654 Red. masses -- 1.1348 1.0782 1.0837 Frc consts -- 1.5192 1.4644 1.4833 IR Inten -- 1.7079 2.8913 23.5778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.00 0.01 -0.00 -0.01 0.02 -0.00 2 6 -0.00 -0.01 -0.00 -0.04 -0.01 0.02 -0.05 -0.02 0.03 3 6 -0.00 -0.01 -0.01 0.02 0.02 0.02 0.01 0.02 0.01 4 6 -0.06 -0.04 0.01 0.02 0.02 -0.00 -0.01 -0.00 0.01 5 6 0.05 0.01 -0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.03 0.01 0.02 7 1 0.04 -0.04 -0.00 0.00 0.04 -0.00 -0.20 -0.21 0.03 8 1 0.02 -0.02 -0.01 -0.02 0.04 0.04 -0.07 -0.05 -0.26 9 6 -0.02 -0.04 0.02 0.01 -0.02 -0.03 -0.00 0.01 0.02 10 1 -0.05 0.22 -0.51 -0.24 -0.20 0.03 0.18 0.16 -0.05 11 1 -0.16 0.53 0.05 0.23 0.38 -0.03 -0.18 -0.22 0.02 12 1 0.27 -0.12 0.14 -0.05 0.22 0.51 0.07 -0.16 -0.34 13 1 -0.16 -0.03 0.02 0.04 0.03 -0.01 0.04 -0.01 -0.00 14 1 0.16 0.09 -0.01 -0.08 -0.05 -0.01 0.04 -0.00 -0.00 15 1 0.10 0.05 0.18 -0.11 -0.07 -0.26 -0.04 -0.04 -0.14 16 1 0.07 0.16 -0.03 -0.14 -0.23 0.04 -0.09 -0.14 0.02 17 1 0.00 0.03 -0.02 0.11 0.02 -0.30 0.17 0.05 -0.44 18 1 0.02 0.02 -0.00 0.33 0.04 0.05 0.49 0.08 0.08 19 1 0.06 -0.06 0.23 -0.01 -0.01 0.02 0.01 -0.02 0.10 20 1 0.11 -0.22 -0.04 0.01 -0.02 -0.00 0.06 -0.10 -0.01 40 41 42 A A A Frequencies -- 1534.7622 1567.7798 3062.2850 Red. masses -- 1.1355 2.0731 1.0617 Frc consts -- 1.5759 3.0021 5.8661 IR Inten -- 9.8475 24.1921 2.2063 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 -0.02 -0.01 0.01 -0.02 0.01 0.01 -0.00 -0.00 -0.00 3 6 -0.06 -0.04 -0.04 -0.09 -0.05 -0.02 -0.00 -0.00 -0.00 4 6 -0.01 -0.02 0.01 0.19 0.10 -0.03 -0.00 0.00 0.00 5 6 0.05 0.03 -0.03 -0.16 -0.09 0.05 -0.00 0.00 -0.00 6 6 0.00 0.01 0.01 0.02 -0.02 -0.01 0.00 0.00 -0.00 7 1 -0.08 -0.10 0.01 0.04 0.10 -0.01 -0.00 0.00 -0.02 8 1 0.01 -0.06 -0.12 -0.09 0.12 0.11 -0.05 -0.07 0.03 9 6 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 10 1 -0.12 -0.21 0.27 0.11 0.15 -0.18 -0.00 0.00 0.00 11 1 0.22 -0.12 -0.03 -0.15 0.13 0.02 -0.00 0.00 -0.01 12 1 -0.24 0.17 0.11 0.25 -0.11 0.01 -0.00 0.00 0.00 13 1 -0.16 -0.04 -0.01 0.36 0.13 -0.00 0.00 -0.00 0.01 14 1 0.03 0.02 0.02 -0.40 -0.18 0.02 -0.00 0.00 -0.01 15 1 0.18 0.12 0.47 -0.01 0.08 0.30 0.00 0.01 -0.01 16 1 0.28 0.40 -0.07 0.29 0.29 -0.06 0.00 0.00 0.02 17 1 0.09 -0.02 -0.21 0.07 -0.08 -0.15 0.04 0.00 0.02 18 1 0.22 0.04 0.03 0.15 -0.01 0.03 -0.00 0.00 -0.00 19 1 0.03 -0.02 0.09 -0.05 -0.03 0.01 -0.35 0.65 0.32 20 1 0.05 -0.10 -0.01 -0.01 -0.02 -0.00 -0.01 0.04 -0.58 43 44 45 A A A Frequencies -- 3071.0639 3083.8374 3088.4366 Red. masses -- 1.0361 1.0616 1.0665 Frc consts -- 5.7577 5.9482 5.9935 IR Inten -- 2.3321 2.6040 5.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.01 0.03 2 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.04 0.01 -0.05 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.04 -0.04 -0.03 0.01 0.01 0.00 7 1 -0.00 0.00 -0.02 0.04 -0.01 0.62 -0.01 0.00 -0.12 8 1 -0.01 -0.01 0.01 0.41 0.52 -0.27 -0.11 -0.14 0.07 9 6 -0.05 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.27 -0.43 -0.23 0.01 -0.01 -0.01 0.00 -0.00 -0.00 11 1 0.06 -0.02 0.65 0.00 -0.00 0.02 -0.00 0.00 -0.00 12 1 0.20 0.43 -0.17 0.01 0.01 -0.01 -0.00 0.00 -0.00 13 1 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 -0.00 0.02 14 1 -0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 16 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.12 17 1 0.00 0.00 0.00 -0.07 -0.01 -0.03 -0.41 -0.04 -0.21 18 1 0.00 0.00 -0.00 -0.01 -0.00 0.14 -0.08 -0.01 0.78 19 1 -0.00 0.00 0.00 0.03 -0.05 -0.02 0.08 -0.14 -0.06 20 1 0.00 -0.00 0.00 -0.01 0.02 -0.23 -0.01 0.02 -0.25 46 47 48 A A A Frequencies -- 3092.4451 3105.8035 3122.5404 Red. masses -- 1.0578 1.0975 1.0893 Frc consts -- 5.9600 6.2374 6.2576 IR Inten -- 1.3425 9.2844 2.0023 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 -0.03 -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 -0.01 0.01 5 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.08 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 -0.01 -0.00 -0.00 -0.06 -0.02 0.00 -0.18 8 1 -0.01 -0.02 0.01 0.14 0.18 -0.09 0.07 0.10 -0.04 9 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.02 10 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.07 -0.12 -0.06 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.18 12 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.04 0.10 -0.03 13 1 -0.01 0.01 -0.08 -0.00 0.00 -0.01 0.13 -0.08 0.91 14 1 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.03 0.04 -0.12 15 1 0.25 0.48 -0.27 0.01 0.02 -0.01 0.03 0.06 -0.03 16 1 0.03 0.04 0.77 -0.00 0.00 -0.02 0.00 0.00 0.05 17 1 -0.12 -0.01 -0.06 -0.28 -0.03 -0.13 0.01 0.00 0.01 18 1 -0.00 0.00 0.04 -0.02 -0.00 0.23 0.00 0.00 -0.01 19 1 0.02 -0.03 -0.01 -0.24 0.44 0.20 0.01 -0.02 -0.01 20 1 -0.00 0.00 -0.03 0.02 -0.07 0.69 -0.00 0.00 -0.02 49 50 51 A A A Frequencies -- 3140.8644 3145.9558 3147.0535 Red. masses -- 1.1055 1.1029 1.1048 Frc consts -- 6.4255 6.4312 6.4466 IR Inten -- 5.2902 1.1281 6.1686 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 -0.02 2 6 0.01 0.00 0.01 0.03 0.00 0.03 -0.05 -0.00 -0.06 3 6 0.00 0.00 -0.01 0.01 0.01 -0.02 -0.01 -0.02 0.01 4 6 0.00 -0.00 0.01 0.00 -0.01 0.02 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.01 6 6 0.02 0.03 -0.07 0.00 0.00 -0.01 0.01 0.01 -0.02 7 1 0.05 0.00 0.69 0.00 0.00 0.06 0.02 0.00 0.21 8 1 -0.32 -0.41 0.19 -0.04 -0.05 0.02 -0.09 -0.11 0.05 9 6 -0.01 0.01 0.03 0.02 -0.03 -0.06 0.01 -0.02 -0.03 10 1 0.09 -0.15 -0.07 -0.30 0.46 0.23 -0.18 0.27 0.14 11 1 -0.02 0.01 -0.22 0.05 -0.03 0.52 0.03 -0.01 0.28 12 1 0.03 0.07 -0.02 -0.00 -0.02 -0.01 0.01 0.02 -0.02 13 1 0.02 -0.01 0.12 0.03 -0.02 0.20 0.02 -0.01 0.16 14 1 -0.04 0.05 -0.14 -0.06 0.07 -0.22 -0.01 0.01 -0.02 15 1 -0.02 -0.05 0.03 -0.08 -0.16 0.09 0.09 0.18 -0.10 16 1 0.00 0.00 0.04 0.01 0.01 0.10 -0.00 -0.00 -0.07 17 1 -0.16 -0.01 -0.07 -0.35 -0.03 -0.16 0.59 0.06 0.27 18 1 0.01 -0.00 -0.06 0.03 0.00 -0.24 -0.05 -0.01 0.42 19 1 -0.03 0.06 0.03 0.01 -0.02 -0.01 -0.03 0.05 0.02 20 1 0.01 -0.01 0.15 0.00 0.01 -0.05 0.01 -0.02 0.16 52 53 54 A A A Frequencies -- 3152.8234 3154.7453 3168.7259 Red. masses -- 1.1005 1.1030 1.1003 Frc consts -- 6.4453 6.4679 6.5091 IR Inten -- 1.8955 1.3380 0.7015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.01 0.00 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 3 6 -0.01 -0.02 0.04 0.01 0.02 -0.03 0.02 0.03 -0.05 4 6 -0.01 0.02 -0.05 0.01 -0.01 0.02 -0.01 0.02 -0.05 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.07 -0.01 -0.00 -0.10 0.00 0.00 0.07 8 1 -0.02 -0.02 0.01 0.04 0.05 -0.02 -0.01 -0.02 0.01 9 6 -0.00 -0.05 0.01 -0.01 -0.07 0.04 0.00 0.00 -0.01 10 1 -0.14 0.21 0.12 -0.13 0.18 0.11 -0.00 0.00 -0.00 11 1 -0.01 -0.00 -0.10 -0.04 0.00 -0.34 0.01 -0.00 0.05 12 1 0.19 0.39 -0.15 0.30 0.60 -0.24 -0.02 -0.04 0.02 13 1 0.01 -0.00 0.06 -0.03 0.01 -0.17 0.02 -0.02 0.15 14 1 0.14 -0.18 0.55 -0.07 0.09 -0.27 0.17 -0.21 0.63 15 1 0.16 0.32 -0.17 -0.12 -0.25 0.13 -0.22 -0.42 0.22 16 1 -0.01 -0.02 -0.32 0.01 0.02 0.24 0.02 0.03 0.43 17 1 -0.19 -0.02 -0.09 0.11 0.01 0.05 0.07 0.01 0.03 18 1 0.02 0.00 -0.17 -0.01 -0.00 0.10 -0.02 0.00 0.12 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 20 1 0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.04 ------------------- - 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 -- 387.027838 860.531703 1121.078700 X 0.999952 0.009061 0.003593 Y -0.009038 0.999939 -0.006319 Z -0.003650 0.006286 0.999974 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22379 0.10065 0.07726 Rotational constants (GHZ): 4.66308 2.09724 1.60983 Zero-point vibrational energy 488148.2 (Joules/Mol) 116.67023 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 158.46 283.93 294.73 395.72 427.10 (Kelvin) 469.75 612.76 692.96 767.89 847.14 1091.46 1169.52 1250.73 1295.57 1316.68 1360.80 1438.45 1450.91 1470.96 1524.77 1538.14 1603.97 1655.92 1703.87 1766.19 1783.04 1789.80 1852.02 1863.28 1886.14 1950.74 1972.09 2011.62 2088.36 2146.00 2156.87 2168.71 2184.54 2192.93 2208.18 2255.69 4405.95 4418.58 4436.95 4443.57 4449.34 4468.56 4492.64 4519.00 4526.33 4527.91 4536.21 4538.97 4559.09 Zero-point correction= 0.185926 (Hartree/Particle) Thermal correction to Energy= 0.193488 Thermal correction to Enthalpy= 0.194432 Thermal correction to Gibbs Free Energy= 0.154828 Sum of electronic and zero-point Energies= -274.097201 Sum of electronic and thermal Energies= -274.089639 Sum of electronic and thermal Enthalpies= -274.088695 Sum of electronic and thermal Free Energies= -274.128298 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.416 29.215 83.354 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.630 Rotational 0.889 2.981 27.415 Vibrational 119.638 23.254 16.308 Vibration 1 0.606 1.941 3.266 Vibration 2 0.637 1.844 2.158 Vibration 3 0.640 1.833 2.089 Vibration 4 0.677 1.719 1.564 Vibration 5 0.690 1.680 1.435 Vibration 6 0.710 1.623 1.277 Vibration 7 0.788 1.414 0.872 Vibration 8 0.838 1.291 0.706 Vibration 9 0.889 1.175 0.579 Vibration 10 0.946 1.056 0.469 Q Log10(Q) Ln(Q) Total Bot 0.608078D-71 -71.216041 -163.980995 Total V=0 0.201295D+15 14.303833 32.935793 Vib (Bot) 0.739174D-84 -84.131254 -193.719370 Vib (Bot) 1 0.185954D+01 0.269407 0.620332 Vib (Bot) 2 0.101141D+01 0.004927 0.011345 Vib (Bot) 3 0.971559D+00 -0.012531 -0.028853 Vib (Bot) 4 0.700859D+00 -0.154369 -0.355449 Vib (Bot) 5 0.641789D+00 -0.192608 -0.443496 Vib (Bot) 6 0.573513D+00 -0.241457 -0.555975 Vib (Bot) 7 0.410424D+00 -0.386767 -0.890563 Vib (Bot) 8 0.346765D+00 -0.459964 -1.059107 Vib (Bot) 9 0.298616D+00 -0.524886 -1.208595 Vib (Bot) 10 0.256524D+00 -0.590872 -1.360534 Vib (V=0) 0.244692D+02 1.388621 3.197417 Vib (V=0) 1 0.242559D+01 0.384818 0.886076 Vib (V=0) 2 0.162825D+01 0.211721 0.487506 Vib (V=0) 3 0.159267D+01 0.202126 0.465411 Vib (V=0) 4 0.136093D+01 0.133836 0.308170 Vib (V=0) 5 0.131357D+01 0.118453 0.272747 Vib (V=0) 6 0.126087D+01 0.100669 0.231799 Vib (V=0) 7 0.114688D+01 0.059516 0.137042 Vib (V=0) 8 0.110848D+01 0.044727 0.102988 Vib (V=0) 9 0.108238D+01 0.034382 0.079167 Vib (V=0) 10 0.106196D+01 0.026110 0.060121 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.376092D+08 7.575294 17.442760 Rotational 0.218735D+06 5.339918 12.295616 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001783 0.000003299 -0.000012329 2 6 0.000017276 -0.000014549 0.000005097 3 6 0.000010665 0.000009940 -0.000005749 4 6 -0.000004858 -0.000013965 0.000001781 5 6 -0.000007680 0.000018227 0.000007110 6 6 -0.000000837 -0.000004028 -0.000005743 7 1 0.000003623 0.000002339 0.000000519 8 1 0.000002093 0.000002877 0.000000196 9 6 0.000003919 -0.000005169 0.000004221 10 1 0.000000555 -0.000001213 0.000000605 11 1 -0.000001026 -0.000001031 0.000000343 12 1 -0.000000331 0.000002068 0.000000080 13 1 -0.000002744 -0.000003090 -0.000001402 14 1 -0.000002775 0.000000133 0.000001272 15 1 -0.000000718 0.000001510 0.000001533 16 1 -0.000005235 0.000000214 0.000003454 17 1 -0.000001582 0.000003807 0.000000363 18 1 -0.000006214 0.000001801 -0.000006564 19 1 -0.000005558 -0.000000541 0.000001888 20 1 -0.000000356 -0.000002630 0.000003325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018227 RMS 0.000005758 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006661 RMS 0.000002638 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 --- 0.00187 0.00237 0.00485 0.00603 0.01239 Eigenvalues --- 0.01453 0.02104 0.02953 0.03362 0.03660 Eigenvalues --- 0.03939 0.03978 0.04063 0.04562 0.04674 Eigenvalues --- 0.04734 0.05196 0.05537 0.05880 0.06148 Eigenvalues --- 0.06416 0.06726 0.07028 0.07429 0.07914 Eigenvalues --- 0.09397 0.10135 0.12000 0.12521 0.12915 Eigenvalues --- 0.14180 0.15075 0.16066 0.16501 0.19645 Eigenvalues --- 0.22430 0.26589 0.26888 0.30189 0.32466 Eigenvalues --- 0.33399 0.34001 0.34091 0.34195 0.34260 Eigenvalues --- 0.34422 0.34467 0.34572 0.34633 0.34837 Eigenvalues --- 0.35122 0.35173 0.35275 0.39975 Angle between quadratic step and forces= 69.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031676 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88504 0.00000 0.00000 0.00001 0.00001 2.88504 R2 2.87149 -0.00000 0.00000 0.00002 0.00002 2.87150 R3 2.07514 0.00000 0.00000 0.00002 0.00002 2.07516 R4 2.07117 -0.00000 0.00000 -0.00001 -0.00001 2.07116 R5 3.02212 -0.00000 0.00000 0.00016 0.00016 3.02228 R6 2.06623 0.00000 0.00000 0.00002 0.00002 2.06625 R7 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 R8 2.75586 -0.00000 0.00000 -0.00014 -0.00014 2.75573 R9 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06510 R10 2.06695 -0.00000 0.00000 -0.00002 -0.00002 2.06693 R11 2.68406 -0.00000 0.00000 0.00010 0.00010 2.68416 R12 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R13 3.20905 -0.00000 0.00000 -0.00038 -0.00038 3.20868 R14 2.87803 0.00000 0.00000 0.00008 0.00008 2.87811 R15 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R16 2.06795 -0.00000 0.00000 -0.00001 -0.00001 2.06794 R17 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 R18 2.06803 0.00000 0.00000 -0.00001 -0.00001 2.06803 R19 2.06899 0.00000 0.00000 0.00000 0.00000 2.06900 R20 2.06605 0.00000 0.00000 0.00000 0.00000 2.06605 A1 1.93289 -0.00000 0.00000 0.00004 0.00004 1.93293 A2 1.91316 0.00000 0.00000 -0.00011 -0.00011 1.91306 A3 1.93525 -0.00000 0.00000 -0.00003 -0.00003 1.93522 A4 1.89023 0.00000 0.00000 0.00004 0.00004 1.89027 A5 1.92671 0.00000 0.00000 0.00002 0.00002 1.92673 A6 1.86376 0.00000 0.00000 0.00003 0.00003 1.86379 A7 1.89369 0.00001 0.00000 0.00012 0.00012 1.89381 A8 1.97712 -0.00000 0.00000 -0.00000 -0.00000 1.97712 A9 1.94020 -0.00001 0.00000 -0.00002 -0.00002 1.94018 A10 1.86489 -0.00000 0.00000 -0.00016 -0.00016 1.86473 A11 1.90375 0.00000 0.00000 0.00008 0.00008 1.90383 A12 1.88175 0.00000 0.00000 -0.00002 -0.00002 1.88174 A13 1.81258 -0.00001 0.00000 -0.00030 -0.00030 1.81228 A14 1.90126 0.00000 0.00000 -0.00007 -0.00007 1.90119 A15 1.88712 -0.00000 0.00000 -0.00006 -0.00006 1.88706 A16 1.96423 0.00000 0.00000 0.00014 0.00014 1.96437 A17 1.95822 0.00001 0.00000 0.00018 0.00018 1.95840 A18 1.93427 -0.00000 0.00000 0.00007 0.00007 1.93434 A19 2.14731 -0.00000 0.00000 -0.00009 -0.00009 2.14722 A20 2.06229 0.00000 0.00000 -0.00001 -0.00001 2.06228 A21 2.04788 0.00000 0.00000 0.00006 0.00006 2.04793 A22 1.57937 0.00001 0.00000 0.00052 0.00052 1.57989 A23 2.09258 -0.00000 0.00000 -0.00016 -0.00016 2.09242 A24 1.99031 0.00000 0.00000 -0.00010 -0.00010 1.99021 A25 1.93072 -0.00000 0.00000 -0.00006 -0.00006 1.93066 A26 1.80807 -0.00000 0.00000 0.00004 0.00004 1.80812 A27 1.99172 0.00000 0.00000 -0.00007 -0.00007 1.99165 A28 1.96512 -0.00000 0.00000 -0.00006 -0.00006 1.96506 A29 1.97002 0.00000 0.00000 -0.00004 -0.00004 1.96998 A30 1.99463 -0.00000 0.00000 -0.00005 -0.00005 1.99458 A31 1.91636 -0.00000 0.00000 -0.00013 -0.00013 1.91624 A32 1.72003 0.00000 0.00000 0.00027 0.00027 1.72030 A33 1.88084 0.00000 0.00000 0.00005 0.00005 1.88090 A34 1.91664 0.00000 0.00000 0.00007 0.00007 1.91670 A35 1.95271 0.00000 0.00000 -0.00002 -0.00002 1.95269 A36 1.92754 -0.00000 0.00000 -0.00006 -0.00006 1.92748 A37 1.89141 -0.00000 0.00000 0.00002 0.00002 1.89142 A38 1.88092 0.00000 0.00000 0.00001 0.00001 1.88093 A39 1.89279 0.00000 0.00000 -0.00002 -0.00002 1.89277 D1 0.91799 0.00000 0.00000 0.00027 0.00027 0.91826 D2 2.98572 0.00000 0.00000 0.00015 0.00015 2.98587 D3 -1.17539 -0.00000 0.00000 0.00011 0.00011 -1.17528 D4 3.00259 0.00000 0.00000 0.00028 0.00028 3.00287 D5 -1.21286 0.00000 0.00000 0.00015 0.00015 -1.21271 D6 0.90921 -0.00000 0.00000 0.00012 0.00012 0.90932 D7 -1.22718 0.00000 0.00000 0.00023 0.00023 -1.22695 D8 0.84055 0.00000 0.00000 0.00011 0.00011 0.84066 D9 2.96262 -0.00000 0.00000 0.00007 0.00007 2.96269 D10 -1.08605 0.00000 0.00000 0.00043 0.00043 -1.08562 D11 1.09582 0.00000 0.00000 0.00017 0.00017 1.09599 D12 -3.02985 0.00000 0.00000 0.00017 0.00017 -3.02968 D13 3.09879 0.00000 0.00000 0.00051 0.00051 3.09931 D14 -1.00252 0.00000 0.00000 0.00025 0.00025 -1.00226 D15 1.15500 0.00000 0.00000 0.00025 0.00025 1.15525 D16 1.06406 0.00000 0.00000 0.00044 0.00044 1.06450 D17 -3.03725 -0.00000 0.00000 0.00018 0.00018 -3.03707 D18 -0.87974 -0.00000 0.00000 0.00018 0.00018 -0.87956 D19 -0.87487 -0.00000 0.00000 -0.00046 -0.00046 -0.87533 D20 -2.97161 -0.00000 0.00000 -0.00043 -0.00043 -2.97204 D21 1.20819 -0.00000 0.00000 -0.00044 -0.00044 1.20775 D22 -3.01233 -0.00000 0.00000 -0.00043 -0.00043 -3.01276 D23 1.17412 -0.00000 0.00000 -0.00040 -0.00040 1.17372 D24 -0.92926 0.00000 0.00000 -0.00041 -0.00041 -0.92968 D25 1.24111 -0.00000 0.00000 -0.00037 -0.00037 1.24074 D26 -0.85563 -0.00000 0.00000 -0.00034 -0.00034 -0.85597 D27 -2.95901 0.00000 0.00000 -0.00035 -0.00035 -2.95936 D28 1.32482 -0.00000 0.00000 -0.00003 -0.00003 1.32479 D29 -1.56837 -0.00000 0.00000 0.00017 0.00017 -1.56820 D30 -2.90483 -0.00000 0.00000 -0.00022 -0.00022 -2.90505 D31 0.48516 -0.00000 0.00000 -0.00002 -0.00002 0.48514 D32 -0.70901 0.00000 0.00000 0.00013 0.00013 -0.70888 D33 2.68098 0.00000 0.00000 0.00034 0.00034 2.68132 D34 -1.31962 -0.00000 0.00000 0.00015 0.00015 -1.31947 D35 2.96899 -0.00000 0.00000 -0.00007 -0.00007 2.96892 D36 0.51545 -0.00000 0.00000 0.00043 0.00043 0.51587 D37 1.57549 -0.00000 0.00000 -0.00006 -0.00006 1.57543 D38 -0.41908 -0.00000 0.00000 -0.00028 -0.00028 -0.41936 D39 -2.87262 -0.00000 0.00000 0.00021 0.00021 -2.87241 D40 1.08604 0.00000 0.00000 -0.00049 -0.00049 1.08555 D41 -1.12485 0.00000 0.00000 -0.00028 -0.00028 -1.12514 D42 -3.08766 0.00000 0.00000 -0.00042 -0.00042 -3.08808 D43 -3.06090 -0.00000 0.00000 -0.00044 -0.00044 -3.06134 D44 1.01139 -0.00000 0.00000 -0.00024 -0.00024 1.01115 D45 -0.95141 -0.00000 0.00000 -0.00038 -0.00038 -0.95179 D46 -0.91947 -0.00000 0.00000 -0.00053 -0.00053 -0.92000 D47 -3.13036 -0.00000 0.00000 -0.00032 -0.00032 -3.13069 D48 1.19002 -0.00000 0.00000 -0.00046 -0.00046 1.18955 D49 -1.36317 0.00000 0.00000 0.00048 0.00048 -1.36268 D50 0.73783 0.00000 0.00000 0.00054 0.00054 0.73837 D51 2.84803 0.00000 0.00000 0.00046 0.00046 2.84850 D52 3.12031 -0.00000 0.00000 -0.00005 -0.00005 3.12026 D53 -1.06188 -0.00000 0.00000 0.00000 0.00000 -1.06188 D54 1.04832 -0.00000 0.00000 -0.00007 -0.00007 1.04825 D55 1.08986 0.00000 0.00000 -0.00002 -0.00002 1.08983 D56 -3.09233 0.00000 0.00000 0.00003 0.00003 -3.09230 D57 -0.98213 0.00000 0.00000 -0.00004 -0.00004 -0.98217 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001231 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.240321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5195 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,20) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5992 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4583 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0928 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4203 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0933 -DE/DX = 0.0 ! ! R13 R(5,6) 1.6982 -DE/DX = 0.0 ! ! R14 R(5,9) 1.523 -DE/DX = 0.0 ! ! R15 R(5,13) 1.0929 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0943 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0953 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.7464 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.6161 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.8816 -DE/DX = 0.0 ! ! A4 A(6,1,19) 108.302 -DE/DX = 0.0 ! ! A5 A(6,1,20) 110.3924 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.7855 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5006 -DE/DX = 0.0 ! ! A8 A(1,2,17) 113.2809 -DE/DX = 0.0 ! ! A9 A(1,2,18) 111.1651 -DE/DX = 0.0 ! ! A10 A(3,2,17) 106.8501 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.0766 -DE/DX = 0.0 ! ! A12 A(17,2,18) 107.8164 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.8532 -DE/DX = 0.0 ! ! A14 A(2,3,15) 108.9339 -DE/DX = 0.0 ! ! A15 A(2,3,16) 108.124 -DE/DX = 0.0 ! ! A16 A(4,3,15) 112.542 -DE/DX = 0.0 ! ! A17 A(4,3,16) 112.1978 -DE/DX = 0.0 ! ! A18 A(15,3,16) 110.8254 -DE/DX = 0.0 ! ! A19 A(3,4,5) 123.0319 -DE/DX = 0.0 ! ! A20 A(3,4,14) 118.1604 -DE/DX = 0.0 ! ! A21 A(5,4,14) 117.3347 -DE/DX = 0.0 ! ! A22 A(4,5,6) 90.4913 -DE/DX = 0.0 ! ! A23 A(4,5,9) 119.8959 -DE/DX = 0.0 ! ! A24 A(4,5,13) 114.0366 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.622 -DE/DX = 0.0 ! ! A26 A(6,5,13) 103.595 -DE/DX = 0.0 ! ! A27 A(9,5,13) 114.1171 -DE/DX = 0.0 ! ! A28 A(1,6,5) 112.593 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.8738 -DE/DX = 0.0 ! ! A30 A(1,6,8) 114.2839 -DE/DX = 0.0 ! ! A31 A(5,6,7) 109.7996 -DE/DX = 0.0 ! ! A32 A(5,6,8) 98.5504 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.7643 -DE/DX = 0.0 ! ! A34 A(5,9,10) 109.8153 -DE/DX = 0.0 ! ! A35 A(5,9,11) 111.8822 -DE/DX = 0.0 ! ! A36 A(5,9,12) 110.44 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.3695 -DE/DX = 0.0 ! ! A38 A(10,9,12) 107.7687 -DE/DX = 0.0 ! ! A39 A(11,9,12) 108.4487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.5971 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 171.0693 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -67.345 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 172.0357 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -69.492 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) 52.0937 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -70.3122 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) 48.16 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 169.7457 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -62.2263 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 62.786 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -173.5977 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) 177.5479 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) -57.4399 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 66.1764 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 60.9662 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -174.0216 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) -50.4052 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -50.1264 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -170.2608 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 69.2244 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -172.5937 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 67.272 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) -53.2428 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 71.1101 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) -49.0242 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -169.539 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 75.9069 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) -89.8612 -DE/DX = 0.0 ! ! D30 D(15,3,4,5) -166.4343 -DE/DX = 0.0 ! ! D31 D(15,3,4,14) 27.7976 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -40.6233 -DE/DX = 0.0 ! ! D33 D(16,3,4,14) 153.6086 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -75.6089 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 170.1105 -DE/DX = 0.0 ! ! D36 D(3,4,5,13) 29.533 -DE/DX = 0.0 ! ! D37 D(14,4,5,6) 90.2689 -DE/DX = 0.0 ! ! D38 D(14,4,5,9) -24.0117 -DE/DX = 0.0 ! ! D39 D(14,4,5,13) -164.5892 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 62.2254 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -64.4494 -DE/DX = 0.0 ! ! D42 D(4,5,6,8) -176.9099 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) -175.3767 -DE/DX = 0.0 ! ! D44 D(9,5,6,7) 57.9484 -DE/DX = 0.0 ! ! D45 D(9,5,6,8) -54.512 -DE/DX = 0.0 ! ! D46 D(13,5,6,1) -52.6818 -DE/DX = 0.0 ! ! D47 D(13,5,6,7) -179.3566 -DE/DX = 0.0 ! ! D48 D(13,5,6,8) 68.1829 -DE/DX = 0.0 ! ! D49 D(4,5,9,10) -78.1037 -DE/DX = 0.0 ! ! D50 D(4,5,9,11) 42.2745 -DE/DX = 0.0 ! ! D51 D(4,5,9,12) 163.1803 -DE/DX = 0.0 ! ! D52 D(6,5,9,10) 178.7804 -DE/DX = 0.0 ! ! D53 D(6,5,9,11) -60.8413 -DE/DX = 0.0 ! ! D54 D(6,5,9,12) 60.0645 -DE/DX = 0.0 ! ! D55 D(13,5,9,10) 62.4443 -DE/DX = 0.0 ! ! D56 D(13,5,9,11) -177.1775 -DE/DX = 0.0 ! ! D57 D(13,5,9,12) -56.2717 -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 0.323359D+00 0.821896D+00 0.274155D+01 x 0.977312D-01 0.248408D+00 0.828600D+00 y -0.908875D-01 -0.231013D+00 -0.770577D+00 z 0.294532D+00 0.748625D+00 0.249715D+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 0.703829D+02 0.104297D+02 0.116046D+02 aniso 0.209294D+02 0.310141D+01 0.345079D+01 xx 0.707708D+02 0.104872D+02 0.116685D+02 yx -0.907411D+01 -0.134464D+01 -0.149612D+01 yy 0.669689D+02 0.992376D+01 0.110417D+02 zx -0.183625D+01 -0.272104D+00 -0.302756D+00 zy 0.705833D+01 0.104594D+01 0.116376D+01 zz 0.734089D+02 0.108781D+02 0.121035D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.09601077 -0.04781378 0.04762910 6 -0.86018589 1.00469562 2.62283541 6 1.60569257 1.16731894 4.36244356 6 2.74083092 -1.33344815 4.13349979 6 4.10277992 -2.12875387 1.96168702 6 1.35705282 -2.50669101 0.34422889 1 0.23082380 -4.00570891 1.21656892 1 2.13993202 -3.25113758 -1.42138762 6 5.59007371 -4.59191783 2.02354650 1 7.37152501 -4.30995546 3.03532067 1 4.53800023 -6.10452794 2.96475833 1 6.04540504 -5.20820975 0.10484828 1 5.05180066 -0.59494794 0.95547080 1 2.16765218 -2.79142474 5.48040282 1 1.03264669 1.60243087 6.29814959 1 2.82887001 2.65228278 3.60678875 1 -1.65026573 2.91134602 2.52402716 1 -2.25745899 -0.21263009 3.54258418 1 -1.79493599 -0.42705021 -1.08199308 1 1.02942776 1.33252702 -1.00962655 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.323359D+00 0.821896D+00 0.274155D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.323359D+00 0.821896D+00 0.274155D+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 0.703829D+02 0.104297D+02 0.116046D+02 aniso 0.209294D+02 0.310141D+01 0.345079D+01 xx 0.711033D+02 0.105364D+02 0.117233D+02 yx -0.111108D+02 -0.164646D+01 -0.183193D+01 yy 0.704696D+02 0.104425D+02 0.116189D+02 zx 0.108847D+01 0.161295D+00 0.179465D+00 zy 0.455939D+01 0.675632D+00 0.751742D+00 zz 0.695757D+02 0.103101D+02 0.114715D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C7H13(1+)\BESSELMAN\24-Jul- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C7H13(+1) 1-methylcyclohexene tertiary cation\\1,1\C,-0.041885 0947,-0.0335988369,0.0312013065\C,0.0096948348,0.0993303544,1.55122313 \C,1.5342558936,-0.018904614,2.0195196217\C,2.0107805592,-1.226783603, 1.3556593251\C,2.3309755368,-1.2751703781,-0.0272765782\C,0.6798752634 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NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 14 minutes 19.5 seconds. Elapsed time: 0 days 0 hours 14 minutes 19.6 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 06:33:58 2020.