Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610486/Gau-12032.inp" -scrdir="/scratch/webmo-5066/610486/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12033. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 9-Apr-2019 ****************************************** -------------------------------------------- #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; ----- C8H12 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 H 5 B11 6 A10 1 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 3 A13 4 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 H 16 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51143 B2 1.34148 B3 1.34135 B4 1.34137 B5 1.54087 B6 1.53579 B7 1.1148 B8 1.11437 B9 1.11371 B10 1.11822 B11 1.1036 B12 1.10385 B13 1.10385 B14 1.10394 B15 1.5378 B16 1.11363 B17 1.11463 B18 1.11425 B19 1.11768 A1 122.32212 A2 121.55779 A3 121.38178 A4 109.51962 A5 114.2261 A6 111.29061 A7 110.98884 A8 111.75237 A9 107.86542 A10 118.11356 A11 119.41348 A12 119.32215 A13 119.66062 A14 108.18977 A15 111.89732 A16 111.07407 A17 111.36965 A18 108.78295 D1 -5.4781 D2 -9.1362 D3 30.38808 D4 -166.36582 D5 -171.24032 D6 -51.86892 D7 69.18569 D8 74.99049 D9 -157.145 D10 173.57579 D11 173.18194 D12 -177.9966 D13 -93.97358 D14 -173.24087 D15 -54.49829 D16 65.562 D17 148.50808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5114 estimate D2E/DX2 ! ! R2 R(1,6) 1.5409 estimate D2E/DX2 ! ! R3 R(1,16) 1.5378 estimate D2E/DX2 ! ! R4 R(1,20) 1.1177 estimate D2E/DX2 ! ! R5 R(2,3) 1.3415 estimate D2E/DX2 ! ! R6 R(2,15) 1.1039 estimate D2E/DX2 ! ! R7 R(3,4) 1.3414 estimate D2E/DX2 ! ! R8 R(3,14) 1.1039 estimate D2E/DX2 ! ! R9 R(4,5) 1.3414 estimate D2E/DX2 ! ! R10 R(4,13) 1.1038 estimate D2E/DX2 ! ! R11 R(5,6) 1.5094 estimate D2E/DX2 ! ! R12 R(5,12) 1.1036 estimate D2E/DX2 ! ! R13 R(6,7) 1.5358 estimate D2E/DX2 ! ! R14 R(6,11) 1.1182 estimate D2E/DX2 ! ! R15 R(7,8) 1.1148 estimate D2E/DX2 ! ! R16 R(7,9) 1.1144 estimate D2E/DX2 ! ! R17 R(7,10) 1.1137 estimate D2E/DX2 ! ! R18 R(16,17) 1.1136 estimate D2E/DX2 ! ! R19 R(16,18) 1.1146 estimate D2E/DX2 ! ! R20 R(16,19) 1.1143 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.5196 estimate D2E/DX2 ! ! A2 A(2,1,16) 108.1898 estimate D2E/DX2 ! ! A3 A(2,1,20) 108.7829 estimate D2E/DX2 ! ! A4 A(6,1,16) 113.6463 estimate D2E/DX2 ! ! A5 A(6,1,20) 108.2395 estimate D2E/DX2 ! ! A6 A(16,1,20) 108.3642 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.3221 estimate D2E/DX2 ! ! A8 A(1,2,15) 117.6123 estimate D2E/DX2 ! ! A9 A(3,2,15) 119.6606 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.5578 estimate D2E/DX2 ! ! A11 A(2,3,14) 119.0802 estimate D2E/DX2 ! ! A12 A(4,3,14) 119.3221 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.3818 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.4135 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.1501 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.9033 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.578 estimate D2E/DX2 ! ! A18 A(6,5,12) 118.1136 estimate D2E/DX2 ! ! A19 A(1,6,5) 110.6417 estimate D2E/DX2 ! ! A20 A(1,6,7) 114.2261 estimate D2E/DX2 ! ! A21 A(1,6,11) 107.8654 estimate D2E/DX2 ! ! A22 A(5,6,7) 111.7767 estimate D2E/DX2 ! ! A23 A(5,6,11) 104.8754 estimate D2E/DX2 ! ! A24 A(7,6,11) 106.8688 estimate D2E/DX2 ! ! A25 A(6,7,8) 111.2906 estimate D2E/DX2 ! ! A26 A(6,7,9) 110.9888 estimate D2E/DX2 ! ! A27 A(6,7,10) 111.7524 estimate D2E/DX2 ! ! A28 A(8,7,9) 107.2545 estimate D2E/DX2 ! ! A29 A(8,7,10) 107.011 estimate D2E/DX2 ! ! A30 A(9,7,10) 108.3361 estimate D2E/DX2 ! ! A31 A(1,16,17) 111.8973 estimate D2E/DX2 ! ! A32 A(1,16,18) 111.0741 estimate D2E/DX2 ! ! A33 A(1,16,19) 111.3696 estimate D2E/DX2 ! ! A34 A(17,16,18) 106.3938 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.1603 estimate D2E/DX2 ! ! A36 A(18,16,19) 107.7131 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 30.3881 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -156.948 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -93.9736 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 78.6904 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 148.5081 estimate D2E/DX2 ! ! D6 D(20,1,2,15) -38.828 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -39.1924 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -166.3658 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 74.9905 estimate D2E/DX2 ! ! D10 D(16,1,6,5) 81.9239 estimate D2E/DX2 ! ! D11 D(16,1,6,7) -45.2495 estimate D2E/DX2 ! ! D12 D(16,1,6,11) -163.8932 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -157.6504 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 75.1761 estimate D2E/DX2 ! ! D15 D(20,1,6,11) -43.4676 estimate D2E/DX2 ! ! D16 D(2,1,16,17) -173.2409 estimate D2E/DX2 ! ! D17 D(2,1,16,18) -54.4983 estimate D2E/DX2 ! ! D18 D(2,1,16,19) 65.562 estimate D2E/DX2 ! ! D19 D(6,1,16,17) 64.9014 estimate D2E/DX2 ! ! D20 D(6,1,16,18) -176.3561 estimate D2E/DX2 ! ! D21 D(6,1,16,19) -56.2958 estimate D2E/DX2 ! ! D22 D(20,1,16,17) -55.454 estimate D2E/DX2 ! ! D23 D(20,1,16,18) 63.2886 estimate D2E/DX2 ! ! D24 D(20,1,16,19) -176.6511 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -5.4781 estimate D2E/DX2 ! ! D26 D(1,2,3,14) 172.2092 estimate D2E/DX2 ! ! D27 D(15,2,3,4) -177.9966 estimate D2E/DX2 ! ! D28 D(15,2,3,14) -0.3093 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -9.1362 estimate D2E/DX2 ! ! D30 D(2,3,4,13) 173.5758 estimate D2E/DX2 ! ! D31 D(14,3,4,5) 173.1819 estimate D2E/DX2 ! ! D32 D(14,3,4,13) -4.1061 estimate D2E/DX2 ! ! D33 D(3,4,5,6) -4.9142 estimate D2E/DX2 ! ! D34 D(3,4,5,12) -177.4687 estimate D2E/DX2 ! ! D35 D(13,4,5,6) 172.3808 estimate D2E/DX2 ! ! D36 D(13,4,5,12) -0.1737 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 30.1959 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 158.7079 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -85.8606 estimate D2E/DX2 ! ! D40 D(12,5,6,1) -157.145 estimate D2E/DX2 ! ! D41 D(12,5,6,7) -28.633 estimate D2E/DX2 ! ! D42 D(12,5,6,11) 86.7986 estimate D2E/DX2 ! ! D43 D(1,6,7,8) -171.2403 estimate D2E/DX2 ! ! D44 D(1,6,7,9) -51.8689 estimate D2E/DX2 ! ! D45 D(1,6,7,10) 69.1857 estimate D2E/DX2 ! ! D46 D(5,6,7,8) 62.1733 estimate D2E/DX2 ! ! D47 D(5,6,7,9) -178.4553 estimate D2E/DX2 ! ! D48 D(5,6,7,10) -57.4007 estimate D2E/DX2 ! ! D49 D(11,6,7,8) -52.0326 estimate D2E/DX2 ! ! D50 D(11,6,7,9) 67.3388 estimate D2E/DX2 ! ! D51 D(11,6,7,10) -171.6066 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= 117 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 1.511433 3 6 0 1.133625 0.000000 2.228693 4 6 0 2.335199 -0.109115 1.642569 5 6 0 2.452425 -0.403423 0.339148 6 6 0 1.252789 -0.734657 -0.514849 7 6 0 1.539866 -0.520290 -2.008258 8 1 0 2.355947 -1.191307 -2.363971 9 1 0 0.637821 -0.741819 -2.623934 10 1 0 1.861246 0.524620 -2.220940 11 1 0 1.091135 -1.831567 -0.369682 12 1 0 3.455863 -0.527310 -0.103240 13 1 0 3.248199 0.001622 2.253013 14 1 0 1.075961 0.130771 3.323256 15 1 0 -0.970198 0.124906 2.023093 16 6 0 -0.101239 1.457444 -0.480049 17 1 0 -0.227705 1.523091 -1.584525 18 1 0 -0.985382 1.966713 -0.031343 19 1 0 0.805157 2.041390 -0.198962 20 1 0 -0.902305 -0.552758 -0.359875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511433 0.000000 3 C 2.500436 1.341480 0.000000 4 C 2.857112 2.341422 1.341353 0.000000 5 C 2.508417 2.747979 2.339309 1.341367 0.000000 6 C 1.540867 2.492994 2.842701 2.493465 1.509355 7 C 2.583600 3.876869 4.288064 3.759010 2.521256 8 H 3.543735 4.689185 4.899577 4.150173 2.817254 9 H 2.800383 4.249514 4.933975 4.635133 3.491011 10 H 2.944832 4.203578 4.539151 3.943723 2.786539 11 H 2.163765 2.843203 3.179308 2.926378 2.096460 12 H 3.497385 3.850742 3.332981 2.116276 1.103605 13 H 3.953083 3.331777 2.114715 1.103845 2.111918 14 H 3.495543 2.111278 1.103854 2.113749 3.329402 15 H 2.247175 1.103940 2.117533 3.335448 3.850864 16 C 1.537803 2.469896 3.314561 3.591078 3.264216 17 H 2.209610 3.457833 4.325929 4.432461 3.820349 18 H 2.199982 2.686837 3.669593 4.258790 4.192054 19 H 2.203438 2.782265 3.188836 3.218219 2.996692 20 H 1.117679 2.149764 3.339347 3.832496 3.430035 6 7 8 9 10 6 C 0.000000 7 C 1.535785 0.000000 8 H 2.201077 1.114802 0.000000 9 H 2.196925 1.114369 1.794875 0.000000 10 H 2.206070 1.113712 1.791534 1.806390 0.000000 11 H 1.118221 2.146098 2.446808 2.544543 3.093840 12 H 2.250766 2.701885 2.600310 3.786988 2.852019 13 H 3.490677 4.620522 4.851364 5.581343 4.713111 14 H 3.938437 5.391115 5.977525 6.026811 5.613367 15 H 3.481619 4.792546 5.660565 4.993176 5.117486 16 C 2.576802 2.989997 4.074654 3.158989 2.784279 17 H 2.904048 2.734825 3.827630 2.638054 2.401185 18 H 3.541269 4.058356 5.155456 4.085641 3.870046 19 H 2.829593 3.221111 4.188382 3.695234 2.739400 20 H 2.168302 2.946595 3.878189 2.744758 3.501646 11 12 13 14 15 11 H 0.000000 12 H 2.713672 0.000000 13 H 3.859020 2.423803 0.000000 14 H 4.181960 4.223492 2.425020 0.000000 15 H 3.715139 4.953453 4.226457 2.424298 0.000000 16 C 3.500218 4.090747 4.561554 4.196544 2.965884 17 H 3.803803 4.468448 5.396617 5.265398 3.939686 18 H 4.342042 5.094112 5.196448 4.344323 2.759201 19 H 3.887252 3.692374 4.017622 4.016194 3.429625 20 H 2.368386 4.365792 4.935707 4.236295 2.478381 16 17 18 19 20 16 C 0.000000 17 H 1.113630 0.000000 18 H 1.114630 1.784166 0.000000 19 H 1.114252 1.804224 1.799918 0.000000 20 H 2.167270 2.502799 2.542158 3.109811 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] 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 0.284233 0.935262 -0.454068 2 6 0 -1.224171 0.972310 -0.542237 3 6 0 -1.994648 -0.020915 -0.073796 4 6 0 -1.463156 -1.156001 0.404035 5 6 0 -0.155938 -1.425517 0.270593 6 6 0 0.767759 -0.526516 -0.514732 7 6 0 2.235549 -0.722195 -0.107379 8 1 0 2.578704 -1.761909 -0.317197 9 1 0 2.902560 -0.033110 -0.674898 10 1 0 2.389489 -0.541625 0.980763 11 1 0 0.675628 -0.874668 -1.573372 12 1 0 0.242263 -2.387088 0.637690 13 1 0 -2.120932 -1.905065 0.878070 14 1 0 -3.089596 0.116446 -0.047080 15 1 0 -1.693150 1.906402 -0.897505 16 6 0 0.708473 1.672593 0.827026 17 1 0 1.814143 1.787960 0.893024 18 1 0 0.282422 2.702157 0.856656 19 1 0 0.360320 1.135255 1.738956 20 1 0 0.709541 1.481118 -1.331769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9803650 2.0979069 1.4656135 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6087735014 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= 144 RedAO= T EigKep= 9.47D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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=56027427. 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) = -312.030871624 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0097 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19136 -10.19071 -10.17956 -10.17835 -10.17745 Alpha occ. eigenvalues -- -10.17618 -10.16982 -10.16870 -0.85031 -0.77419 Alpha occ. eigenvalues -- -0.74864 -0.68644 -0.65314 -0.58590 -0.57104 Alpha occ. eigenvalues -- -0.50217 -0.47090 -0.44919 -0.44198 -0.41046 Alpha occ. eigenvalues -- -0.39048 -0.38988 -0.37488 -0.36891 -0.35542 Alpha occ. eigenvalues -- -0.33535 -0.31321 -0.30934 -0.30270 -0.19762 Alpha virt. eigenvalues -- -0.02568 0.08659 0.10285 0.11155 0.13043 Alpha virt. eigenvalues -- 0.13717 0.14811 0.16220 0.17278 0.17815 Alpha virt. eigenvalues -- 0.18270 0.18571 0.19902 0.20775 0.21858 Alpha virt. eigenvalues -- 0.25553 0.28128 0.28630 0.28883 0.34752 Alpha virt. eigenvalues -- 0.45277 0.47985 0.49552 0.51002 0.52426 Alpha virt. eigenvalues -- 0.53893 0.57354 0.58762 0.60851 0.61894 Alpha virt. eigenvalues -- 0.63060 0.63796 0.64629 0.66405 0.68414 Alpha virt. eigenvalues -- 0.69199 0.71254 0.75549 0.76563 0.78917 Alpha virt. eigenvalues -- 0.80875 0.82849 0.84676 0.85262 0.87258 Alpha virt. eigenvalues -- 0.87694 0.88017 0.89682 0.90820 0.91720 Alpha virt. eigenvalues -- 0.93626 0.94406 0.95877 1.00010 1.01320 Alpha virt. eigenvalues -- 1.02634 1.06996 1.11709 1.18455 1.19478 Alpha virt. eigenvalues -- 1.25416 1.32111 1.35037 1.37794 1.44831 Alpha virt. eigenvalues -- 1.47038 1.50779 1.54493 1.55792 1.64573 Alpha virt. eigenvalues -- 1.72540 1.75987 1.77301 1.79433 1.85146 Alpha virt. eigenvalues -- 1.87283 1.91237 1.92097 1.95099 1.99092 Alpha virt. eigenvalues -- 2.00282 2.03487 2.05430 2.08165 2.12352 Alpha virt. eigenvalues -- 2.14279 2.17502 2.22454 2.25344 2.28616 Alpha virt. eigenvalues -- 2.30483 2.31268 2.36996 2.40420 2.45158 Alpha virt. eigenvalues -- 2.52596 2.56111 2.58768 2.63057 2.67188 Alpha virt. eigenvalues -- 2.69520 2.74737 2.77547 2.83129 3.01354 Alpha virt. eigenvalues -- 3.29014 4.13967 4.16442 4.18434 4.26670 Alpha virt. eigenvalues -- 4.33460 4.46630 4.49699 4.70498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956442 0.373152 -0.031265 -0.025702 -0.029919 0.375820 2 C 0.373152 5.009409 0.651114 -0.036922 -0.051491 -0.026005 3 C -0.031265 0.651114 4.790346 0.474990 -0.037008 -0.032189 4 C -0.025702 -0.036922 0.474990 4.796333 0.654212 -0.030905 5 C -0.029919 -0.051491 -0.037008 0.654212 4.987431 0.380102 6 C 0.375820 -0.026005 -0.032189 -0.030905 0.380102 4.946332 7 C -0.043468 0.003677 0.001103 0.002896 -0.039666 0.352694 8 H 0.004448 -0.000100 -0.000027 0.000092 -0.003519 -0.025690 9 H -0.003273 0.000139 -0.000031 -0.000102 0.004165 -0.031004 10 H -0.007191 -0.000117 0.000021 0.000252 -0.003508 -0.032036 11 H -0.040521 0.003172 0.004225 -0.008569 -0.052447 0.363829 12 H 0.004103 0.000485 0.006198 -0.034715 0.354228 -0.054822 13 H -0.000053 0.007703 -0.053737 0.359108 -0.047928 0.006038 14 H 0.006014 -0.049614 0.359834 -0.052640 0.007308 0.000044 15 H -0.049800 0.352843 -0.035295 0.006156 0.000564 0.004112 16 C 0.352290 -0.058453 -0.006252 0.000406 -0.001528 -0.045834 17 H -0.024143 0.005524 0.000162 -0.000109 -0.000748 -0.006205 18 H -0.031056 -0.002920 -0.000053 -0.000016 -0.000066 0.005037 19 H -0.032585 -0.007615 0.002921 0.001805 0.005814 -0.006124 20 H 0.365847 -0.034965 0.003707 0.000664 0.004757 -0.040512 7 8 9 10 11 12 1 C -0.043468 0.004448 -0.003273 -0.007191 -0.040521 0.004103 2 C 0.003677 -0.000100 0.000139 -0.000117 0.003172 0.000485 3 C 0.001103 -0.000027 -0.000031 0.000021 0.004225 0.006198 4 C 0.002896 0.000092 -0.000102 0.000252 -0.008569 -0.034715 5 C -0.039666 -0.003519 0.004165 -0.003508 -0.052447 0.354228 6 C 0.352694 -0.025690 -0.031004 -0.032036 0.363829 -0.054822 7 C 5.133928 0.364648 0.365504 0.372694 -0.045868 -0.004411 8 H 0.364648 0.583962 -0.030576 -0.031687 -0.004862 0.003704 9 H 0.365504 -0.030576 0.585314 -0.029761 -0.001984 -0.000029 10 H 0.372694 -0.031687 -0.029761 0.570886 0.005419 0.000521 11 H -0.045868 -0.004862 -0.001984 0.005419 0.639057 0.002110 12 H -0.004411 0.003704 -0.000029 0.000521 0.002110 0.615480 13 H -0.000142 -0.000002 0.000003 -0.000012 -0.000214 -0.008954 14 H 0.000008 -0.000000 -0.000000 0.000000 0.000016 -0.000234 15 H -0.000141 0.000002 0.000000 -0.000002 -0.000078 0.000015 16 C -0.009794 0.000215 -0.000981 0.004447 0.006960 0.000063 17 H 0.004571 0.000028 0.000690 -0.000381 -0.000238 -0.000005 18 H 0.000146 -0.000003 -0.000045 -0.000030 -0.000138 0.000007 19 H -0.001097 -0.000048 0.000200 0.000945 0.000072 -0.000246 20 H -0.000938 -0.000140 0.002998 -0.000177 -0.008629 -0.000165 13 14 15 16 17 18 1 C -0.000053 0.006014 -0.049800 0.352290 -0.024143 -0.031056 2 C 0.007703 -0.049614 0.352843 -0.058453 0.005524 -0.002920 3 C -0.053737 0.359834 -0.035295 -0.006252 0.000162 -0.000053 4 C 0.359108 -0.052640 0.006156 0.000406 -0.000109 -0.000016 5 C -0.047928 0.007308 0.000564 -0.001528 -0.000748 -0.000066 6 C 0.006038 0.000044 0.004112 -0.045834 -0.006205 0.005037 7 C -0.000142 0.000008 -0.000141 -0.009794 0.004571 0.000146 8 H -0.000002 -0.000000 0.000002 0.000215 0.000028 -0.000003 9 H 0.000003 -0.000000 0.000000 -0.000981 0.000690 -0.000045 10 H -0.000012 0.000000 -0.000002 0.004447 -0.000381 -0.000030 11 H -0.000214 0.000016 -0.000078 0.006960 -0.000238 -0.000138 12 H -0.008954 -0.000234 0.000015 0.000063 -0.000005 0.000007 13 H 0.628787 -0.008572 -0.000227 -0.000025 -0.000000 -0.000001 14 H -0.008572 0.628126 -0.008895 -0.000147 0.000006 -0.000026 15 H -0.000227 -0.008895 0.613051 0.000909 -0.000156 0.002799 16 C -0.000025 -0.000147 0.000909 5.146111 0.358285 0.368105 17 H -0.000000 0.000006 -0.000156 0.358285 0.587315 -0.031706 18 H -0.000001 -0.000026 0.002799 0.368105 -0.031706 0.583331 19 H 0.000023 -0.000054 -0.000255 0.375236 -0.030720 -0.029509 20 H 0.000015 -0.000159 -0.004835 -0.045962 -0.003519 -0.002773 19 20 1 C -0.032585 0.365847 2 C -0.007615 -0.034965 3 C 0.002921 0.003707 4 C 0.001805 0.000664 5 C 0.005814 0.004757 6 C -0.006124 -0.040512 7 C -0.001097 -0.000938 8 H -0.000048 -0.000140 9 H 0.000200 0.002998 10 H 0.000945 -0.000177 11 H 0.000072 -0.008629 12 H -0.000246 -0.000165 13 H 0.000023 0.000015 14 H -0.000054 -0.000159 15 H -0.000255 -0.004835 16 C 0.375236 -0.045962 17 H -0.030720 -0.003519 18 H -0.029509 -0.002773 19 H 0.562069 0.005223 20 H 0.005223 0.635608 Mulliken charges: 1 1 C -0.119140 2 C -0.139016 3 C -0.098763 4 C -0.107233 5 C -0.130753 6 C -0.102681 7 C -0.456342 8 H 0.139555 9 H 0.138774 10 H 0.149717 11 H 0.138689 12 H 0.116668 13 H 0.118192 14 H 0.118986 15 H 0.119230 16 C -0.444052 17 H 0.141348 18 H 0.138919 19 H 0.153946 20 H 0.123956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004816 2 C -0.019786 3 C 0.020223 4 C 0.010960 5 C -0.014086 6 C 0.036008 7 C -0.028296 16 C -0.009839 Electronic spatial extent (au): = 936.7123 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2795 Y= 0.0915 Z= -0.1137 Tot= 0.3153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.5464 YY= -48.5790 ZZ= -51.1175 XY= -0.1774 XZ= -0.7767 YZ= -1.3171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8679 YY= 0.8353 ZZ= -1.7032 XY= -0.1774 XZ= -0.7767 YZ= -1.3171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3636 YYY= -0.5770 ZZZ= -0.5393 XYY= -0.5529 XXY= -0.5795 XXZ= 0.9615 XZZ= 2.4547 YZZ= 0.1734 YYZ= 0.0622 XYZ= 1.9276 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -651.9099 YYYY= -452.5327 ZZZZ= -163.2811 XXXY= 5.9597 XXXZ= -4.9440 YYYX= -6.1168 YYYZ= -8.5661 ZZZX= -1.9157 ZZZY= -0.5788 XXYY= -184.5581 XXZZ= -141.7817 YYZZ= -104.9601 XXYZ= -5.3956 YYXZ= -2.1024 ZZXY= 0.1486 N-N= 3.716087735014D+02 E-N=-1.464613868876D+03 KE= 3.090267055251D+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 -0.009856403 -0.005823310 -0.000722968 2 6 -0.023965647 0.002109632 0.007548379 3 6 -0.086365974 0.010102341 0.057988589 4 6 0.099713748 -0.006602277 -0.032303587 5 6 0.019550710 -0.005397330 -0.011795926 6 6 0.006665839 -0.008179199 -0.002010067 7 6 0.001013647 0.000583815 -0.012468829 8 1 -0.008089927 0.006379463 0.004950840 9 1 0.009197103 0.002759269 0.005281503 10 1 -0.004284762 -0.010693467 0.001807577 11 1 -0.002036107 0.007106456 -0.000546538 12 1 -0.009158984 0.001403341 0.002150226 13 1 -0.006612713 0.001045283 -0.006377259 14 1 -0.001004890 -0.002924660 -0.008680027 15 1 0.008129632 -0.000500681 -0.005443199 16 6 -0.004351580 0.015190234 -0.006610477 17 1 0.002315903 -0.000912513 0.010608810 18 1 0.009347842 -0.005822559 -0.003048271 19 1 -0.009424222 -0.006390763 -0.002522478 20 1 0.009216785 0.006566927 0.002193702 ------------------------------------------------------------------- Cartesian Forces: Max 0.099713748 RMS 0.020475173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102028714 RMS 0.011011162 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00266 0.00293 0.00582 0.01347 0.01520 Eigenvalues --- 0.01589 0.02635 0.02865 0.02867 0.03378 Eigenvalues --- 0.04282 0.04557 0.04760 0.05311 0.05362 Eigenvalues --- 0.05435 0.05459 0.05991 0.06603 0.12860 Eigenvalues --- 0.15674 0.15893 0.15985 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16292 0.18099 0.20307 0.22001 0.27385 Eigenvalues --- 0.28714 0.28896 0.30049 0.30755 0.31745 Eigenvalues --- 0.31800 0.32097 0.32115 0.32142 0.32154 Eigenvalues --- 0.32210 0.32219 0.33250 0.33260 0.33260 Eigenvalues --- 0.33287 0.52693 0.53600 0.56854 RFO step: Lambda=-2.57120437D-02 EMin= 2.65888214D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03082514 RMS(Int)= 0.00032553 Iteration 2 RMS(Cart)= 0.00040529 RMS(Int)= 0.00007383 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85619 0.00739 0.00000 0.01215 0.01220 2.86839 R2 2.91182 0.01526 0.00000 0.03223 0.03221 2.94402 R3 2.90603 0.00258 0.00000 0.00826 0.00826 2.91428 R4 2.11211 -0.01139 0.00000 -0.03315 -0.03315 2.07896 R5 2.53503 0.00638 0.00000 0.01586 0.01587 2.55090 R6 2.08614 -0.00972 0.00000 -0.02715 -0.02715 2.05900 R7 2.53479 0.10203 0.00000 0.18239 0.18236 2.71715 R8 2.08598 -0.00890 0.00000 -0.02484 -0.02484 2.06114 R9 2.53482 0.00587 0.00000 0.01571 0.01569 2.55051 R10 2.08597 -0.00889 0.00000 -0.02481 -0.02481 2.06115 R11 2.85227 0.00696 0.00000 0.01204 0.01206 2.86433 R12 2.08551 -0.00935 0.00000 -0.02607 -0.02607 2.05944 R13 2.90221 -0.00012 0.00000 -0.00039 -0.00039 2.90182 R14 2.11313 -0.00675 0.00000 -0.01966 -0.01966 2.09347 R15 2.10667 -0.01134 0.00000 -0.03272 -0.03272 2.07395 R16 2.10585 -0.01091 0.00000 -0.03143 -0.03143 2.07442 R17 2.10461 -0.01161 0.00000 -0.03339 -0.03339 2.07122 R18 2.10446 -0.01084 0.00000 -0.03115 -0.03115 2.07330 R19 2.10635 -0.01130 0.00000 -0.03258 -0.03258 2.07376 R20 2.10563 -0.01165 0.00000 -0.03356 -0.03356 2.07207 A1 1.91148 0.00913 0.00000 0.02351 0.02345 1.93493 A2 1.88827 -0.00167 0.00000 0.00002 -0.00023 1.88804 A3 1.89862 -0.00386 0.00000 -0.00601 -0.00599 1.89263 A4 1.98350 -0.00313 0.00000 0.00704 0.00683 1.99033 A5 1.88914 -0.00188 0.00000 -0.01146 -0.01140 1.87773 A6 1.89131 0.00121 0.00000 -0.01403 -0.01404 1.87727 A7 2.13492 -0.00182 0.00000 -0.02270 -0.02265 2.11227 A8 2.05272 -0.00017 0.00000 0.00564 0.00561 2.05833 A9 2.08847 0.00210 0.00000 0.01694 0.01692 2.10540 A10 2.12158 -0.00743 0.00000 -0.00433 -0.00435 2.11723 A11 2.07834 0.00230 0.00000 -0.00551 -0.00551 2.07284 A12 2.08256 0.00516 0.00000 0.01003 0.01004 2.09260 A13 2.11851 -0.00822 0.00000 -0.00603 -0.00607 2.11245 A14 2.08416 0.00545 0.00000 0.01031 0.01032 2.09448 A15 2.07956 0.00282 0.00000 -0.00401 -0.00401 2.07555 A16 2.12761 -0.00218 0.00000 -0.02053 -0.02053 2.10708 A17 2.08703 0.00288 0.00000 0.01951 0.01950 2.10653 A18 2.06147 -0.00051 0.00000 0.00251 0.00246 2.06393 A19 1.93106 0.01113 0.00000 0.02404 0.02412 1.95518 A20 1.99362 -0.00310 0.00000 -0.00538 -0.00552 1.98810 A21 1.88261 -0.00377 0.00000 -0.02128 -0.02147 1.86114 A22 1.95087 -0.00728 0.00000 -0.00099 -0.00110 1.94978 A23 1.83042 0.00092 0.00000 0.00795 0.00812 1.83854 A24 1.86521 0.00215 0.00000 -0.00549 -0.00566 1.85956 A25 1.94239 -0.00228 0.00000 -0.01229 -0.01227 1.93012 A26 1.93712 0.00159 0.00000 0.00879 0.00879 1.94591 A27 1.95045 0.00046 0.00000 0.00228 0.00228 1.95272 A28 1.87194 0.00042 0.00000 0.00259 0.00262 1.87456 A29 1.86769 0.00090 0.00000 0.00448 0.00448 1.87217 A30 1.89082 -0.00111 0.00000 -0.00591 -0.00592 1.88490 A31 1.95298 0.00017 0.00000 0.00274 0.00274 1.95572 A32 1.93861 -0.00151 0.00000 -0.00791 -0.00793 1.93068 A33 1.94377 -0.00057 0.00000 -0.00517 -0.00519 1.93857 A34 1.85692 0.00142 0.00000 0.01161 0.01162 1.86854 A35 1.88775 0.00014 0.00000 0.00034 0.00034 1.88809 A36 1.87995 0.00049 0.00000 -0.00085 -0.00090 1.87905 D1 0.53037 -0.00171 0.00000 0.00433 0.00434 0.53472 D2 -2.73926 -0.00047 0.00000 0.00459 0.00460 -2.73466 D3 -1.64015 -0.00258 0.00000 -0.01947 -0.01952 -1.65966 D4 1.37341 -0.00135 0.00000 -0.01920 -0.01926 1.35414 D5 2.59195 -0.00098 0.00000 0.00050 0.00049 2.59244 D6 -0.67768 0.00025 0.00000 0.00077 0.00074 -0.67693 D7 -0.68404 -0.00609 0.00000 -0.02667 -0.02673 -0.71077 D8 -2.90363 -0.00309 0.00000 -0.04137 -0.04145 -2.94508 D9 1.30883 -0.00129 0.00000 -0.01653 -0.01679 1.29205 D10 1.42984 -0.00374 0.00000 -0.00481 -0.00469 1.42515 D11 -0.78975 -0.00073 0.00000 -0.01951 -0.01941 -0.80916 D12 -2.86048 0.00107 0.00000 0.00533 0.00526 -2.85522 D13 -2.75152 -0.00553 0.00000 -0.02610 -0.02603 -2.77755 D14 1.31207 -0.00253 0.00000 -0.04081 -0.04075 1.27132 D15 -0.75865 -0.00073 0.00000 -0.01596 -0.01608 -0.77473 D16 -3.02362 0.00404 0.00000 0.01109 0.01107 -3.01256 D17 -0.95117 0.00493 0.00000 0.02227 0.02223 -0.92894 D18 1.14427 0.00414 0.00000 0.01239 0.01238 1.15666 D19 1.13274 -0.00434 0.00000 -0.02354 -0.02353 1.10921 D20 -3.07799 -0.00345 0.00000 -0.01236 -0.01237 -3.09036 D21 -0.98255 -0.00424 0.00000 -0.02224 -0.02221 -1.00476 D22 -0.96785 -0.00080 0.00000 -0.00369 -0.00368 -0.97154 D23 1.10459 0.00010 0.00000 0.00749 0.00748 1.11207 D24 -3.08314 -0.00069 0.00000 -0.00239 -0.00237 -3.08551 D25 -0.09561 0.00039 0.00000 0.00468 0.00464 -0.09097 D26 3.00562 0.00146 0.00000 0.01054 0.01043 3.01605 D27 -3.10663 -0.00071 0.00000 0.00529 0.00529 -3.10134 D28 -0.00540 0.00037 0.00000 0.01115 0.01108 0.00568 D29 -0.15946 0.00089 0.00000 -0.01290 -0.01298 -0.17244 D30 3.02947 -0.00045 0.00000 -0.01942 -0.01955 3.00992 D31 3.02259 -0.00013 0.00000 -0.01841 -0.01848 3.00412 D32 -0.07166 -0.00146 0.00000 -0.02493 -0.02505 -0.09671 D33 -0.08577 0.00040 0.00000 0.01450 0.01441 -0.07136 D34 -3.09741 -0.00129 0.00000 0.00061 0.00047 -3.09694 D35 3.00861 0.00181 0.00000 0.02139 0.02129 3.02990 D36 -0.00303 0.00012 0.00000 0.00750 0.00735 0.00432 D37 0.52702 -0.00108 0.00000 -0.00458 -0.00462 0.52240 D38 2.76998 -0.00204 0.00000 0.00689 0.00694 2.77691 D39 -1.49855 -0.00251 0.00000 0.00445 0.00434 -1.49421 D40 -2.74270 0.00084 0.00000 0.01037 0.01027 -2.73243 D41 -0.49974 -0.00013 0.00000 0.02183 0.02182 -0.47792 D42 1.51492 -0.00059 0.00000 0.01940 0.01922 1.53415 D43 -2.98871 0.00365 0.00000 0.01410 0.01411 -2.97460 D44 -0.90528 0.00373 0.00000 0.01507 0.01507 -0.89022 D45 1.20752 0.00374 0.00000 0.01522 0.01522 1.22274 D46 1.08513 -0.00285 0.00000 -0.01366 -0.01363 1.07150 D47 -3.11463 -0.00277 0.00000 -0.01268 -0.01267 -3.12730 D48 -1.00183 -0.00276 0.00000 -0.01254 -0.01251 -1.01434 D49 -0.90814 -0.00145 0.00000 -0.01947 -0.01949 -0.92763 D50 1.17528 -0.00137 0.00000 -0.01849 -0.01853 1.15675 D51 -2.99510 -0.00136 0.00000 -0.01835 -0.01838 -3.01348 Item Value Threshold Converged? Maximum Force 0.102029 0.000450 NO RMS Force 0.011011 0.000300 NO Maximum Displacement 0.101386 0.001800 NO RMS Displacement 0.030729 0.001200 NO Predicted change in Energy=-1.368881D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005898 0.010678 0.007010 2 6 0 -0.040521 0.003988 1.524172 3 6 0 1.094439 -0.000256 2.254935 4 6 0 2.384857 -0.110224 1.630318 5 6 0 2.500099 -0.409915 0.319398 6 6 0 1.274181 -0.729995 -0.512551 7 6 0 1.538540 -0.534237 -2.012483 8 1 0 2.335148 -1.206990 -2.354976 9 1 0 0.644312 -0.753055 -2.610396 10 1 0 1.856569 0.489446 -2.241041 11 1 0 1.092866 -1.812568 -0.362831 12 1 0 3.481139 -0.532676 -0.139055 13 1 0 3.290928 0.011704 2.225151 14 1 0 1.022310 0.114728 3.337164 15 1 0 -1.010355 0.125384 2.005688 16 6 0 -0.108080 1.472353 -0.471335 17 1 0 -0.211882 1.542204 -1.561321 18 1 0 -0.990474 1.954960 -0.032324 19 1 0 0.772156 2.054404 -0.173508 20 1 0 -0.873729 -0.531622 -0.370437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517886 0.000000 3 C 2.497640 1.349877 0.000000 4 C 2.882567 2.430385 1.437852 0.000000 5 C 2.548632 2.842103 2.426933 1.349670 0.000000 6 C 1.557910 2.532866 2.867717 2.491908 1.515739 7 C 2.593122 3.910377 4.323565 3.763780 2.525415 8 H 3.533710 4.707235 4.924108 4.133756 2.795498 9 H 2.800300 4.258728 4.943760 4.628864 3.485022 10 H 2.950922 4.243990 4.586333 3.952988 2.789055 11 H 2.154648 2.853983 3.183893 2.922304 2.100756 12 H 3.520493 3.931466 3.422133 2.123907 1.089811 13 H 3.963783 3.404407 2.196724 1.090715 2.105961 14 H 3.483367 2.104475 1.090708 2.195555 3.400886 15 H 2.245136 1.089574 2.123221 3.424014 3.931082 16 C 1.542173 2.478448 3.323729 3.624393 3.312218 17 H 2.202876 3.451918 4.318503 4.433974 3.834412 18 H 2.185071 2.670465 3.660777 4.292112 4.230892 19 H 2.190104 2.783301 3.197315 3.246568 3.049854 20 H 1.100136 2.137909 3.323945 3.846944 3.445780 6 7 8 9 10 6 C 0.000000 7 C 1.535579 0.000000 8 H 2.178923 1.097489 0.000000 9 H 2.190484 1.097736 1.769244 0.000000 10 H 2.194058 1.096042 1.766328 1.774767 0.000000 11 H 1.107815 2.134035 2.424589 2.524939 3.067603 12 H 2.247019 2.698782 2.584240 3.768777 2.846456 13 H 3.480287 4.618058 4.834904 5.565245 4.715135 14 H 3.949342 5.413536 5.989235 6.022408 5.652679 15 H 3.506038 4.803922 5.655351 4.981747 5.136779 16 C 2.600516 3.018758 4.086116 3.177124 2.820959 17 H 2.910531 2.753022 3.830838 2.664928 2.418430 18 H 3.545175 4.063625 5.143191 4.080727 3.889964 19 H 2.849536 3.266533 4.223558 3.719757 2.810647 20 H 2.161728 2.918110 3.832938 2.714940 3.463563 11 12 13 14 15 11 H 0.000000 12 H 2.718832 0.000000 13 H 3.854490 2.433516 0.000000 14 H 4.172458 4.306863 2.528600 0.000000 15 H 3.713365 5.020606 4.308378 2.429952 0.000000 16 C 3.499250 4.124687 4.577968 4.198284 2.960417 17 H 3.793842 4.468375 5.380472 5.249388 3.920267 18 H 4.317848 5.118110 5.215635 4.334882 2.738838 19 H 3.884864 3.746032 4.033658 4.018673 3.412822 20 H 2.346993 4.361011 4.937272 4.214147 2.469067 16 17 18 19 20 16 C 0.000000 17 H 1.097144 0.000000 18 H 1.097388 1.764768 0.000000 19 H 1.096495 1.776712 1.771070 0.000000 20 H 2.147630 2.481330 2.512178 3.071685 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] 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 0.251100 0.947955 -0.437981 2 6 0 -1.262245 0.981708 -0.550342 3 6 0 -2.016861 -0.039401 -0.092021 4 6 0 -1.416223 -1.242403 0.417332 5 6 0 -0.094361 -1.474550 0.274516 6 6 0 0.780193 -0.515660 -0.508522 7 6 0 2.261641 -0.660766 -0.131350 8 1 0 2.620904 -1.672181 -0.360375 9 1 0 2.889883 0.045164 -0.689919 10 1 0 2.429440 -0.490337 0.938279 11 1 0 0.691132 -0.834480 -1.565725 12 1 0 0.347927 -2.406575 0.625799 13 1 0 -2.036607 -2.001965 0.894665 14 1 0 -3.101737 0.072820 -0.082363 15 1 0 -1.727738 1.903012 -0.899179 16 6 0 0.655082 1.700766 0.845909 17 1 0 1.741990 1.828286 0.923976 18 1 0 0.211268 2.704285 0.861347 19 1 0 0.307837 1.169653 1.740134 20 1 0 0.675754 1.496431 -1.291878 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8879146 2.0869023 1.4411951 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.8533126189 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= 144 RedAO= T EigKep= 1.09D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-5066/610486/Gau-12033.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999892 -0.003679 -0.000841 -0.014223 Ang= -1.69 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=56027427. 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) = -312.044515039 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000273184 -0.001403399 0.000522414 2 6 0.005830798 0.000294029 0.000933953 3 6 -0.021734541 0.001891937 0.007632510 4 6 0.019528707 -0.002869507 -0.012147112 5 6 -0.002687449 -0.000504003 0.005852343 6 6 0.001168815 -0.001594599 0.000182587 7 6 -0.001004526 -0.000057179 -0.002172268 8 1 -0.000250341 0.000270659 0.000839892 9 1 0.000570859 0.000141233 0.000467096 10 1 -0.000653960 -0.000174001 0.000176739 11 1 -0.001484072 0.001663960 0.000498741 12 1 -0.000934346 0.000904431 0.000025516 13 1 -0.002809774 0.001811409 0.000843028 14 1 0.002583439 -0.001844687 -0.001256924 15 1 0.000896998 0.000203031 -0.000477253 16 6 -0.000936713 0.002979266 -0.002082465 17 1 0.000528615 -0.000687892 0.000690833 18 1 0.000675560 -0.000763216 0.000393160 19 1 -0.000417847 -0.000591272 0.000210025 20 1 0.001402961 0.000329800 -0.001132812 ------------------------------------------------------------------- Cartesian Forces: Max 0.021734541 RMS 0.004498001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014651223 RMS 0.001812385 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-02 DEPred=-1.37D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6237D-01 Trust test= 9.97D-01 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00293 0.00576 0.01333 0.01530 Eigenvalues --- 0.01592 0.02621 0.02858 0.02866 0.03307 Eigenvalues --- 0.04339 0.04482 0.04791 0.05325 0.05331 Eigenvalues --- 0.05493 0.05497 0.06004 0.06510 0.13329 Eigenvalues --- 0.15713 0.15874 0.15947 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16106 Eigenvalues --- 0.16401 0.18326 0.20626 0.21998 0.27467 Eigenvalues --- 0.28689 0.28894 0.30150 0.30732 0.31699 Eigenvalues --- 0.31818 0.32103 0.32125 0.32145 0.32180 Eigenvalues --- 0.32213 0.32516 0.33112 0.33260 0.33263 Eigenvalues --- 0.33313 0.48413 0.53733 0.56655 RFO step: Lambda=-1.53533014D-03 EMin= 2.65885425D-03 Quartic linear search produced a step of 0.16825. Iteration 1 RMS(Cart)= 0.04409593 RMS(Int)= 0.00081426 Iteration 2 RMS(Cart)= 0.00096675 RMS(Int)= 0.00011060 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00011060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86839 0.00046 0.00205 -0.00122 0.00080 2.86919 R2 2.94402 -0.00188 0.00542 -0.01526 -0.00993 2.93410 R3 2.91428 0.00114 0.00139 0.00371 0.00510 2.91938 R4 2.07896 -0.00090 -0.00558 0.00044 -0.00513 2.07382 R5 2.55090 -0.00500 0.00267 -0.01084 -0.00816 2.54274 R6 2.05900 -0.00099 -0.00457 -0.00038 -0.00494 2.05405 R7 2.71715 0.01465 0.03068 0.00968 0.04041 2.75755 R8 2.06114 -0.00161 -0.00418 -0.00282 -0.00700 2.05414 R9 2.55051 -0.00519 0.00264 -0.01153 -0.00883 2.54168 R10 2.06115 -0.00167 -0.00417 -0.00303 -0.00720 2.05395 R11 2.86433 0.00045 0.00203 -0.00187 0.00018 2.86451 R12 2.05944 -0.00095 -0.00439 -0.00037 -0.00476 2.05469 R13 2.90182 0.00047 -0.00007 0.00192 0.00185 2.90368 R14 2.09347 -0.00132 -0.00331 -0.00261 -0.00592 2.08755 R15 2.07395 -0.00061 -0.00550 0.00146 -0.00404 2.06991 R16 2.07442 -0.00075 -0.00529 0.00084 -0.00445 2.06997 R17 2.07122 -0.00039 -0.00562 0.00235 -0.00327 2.06795 R18 2.07330 -0.00078 -0.00524 0.00069 -0.00456 2.06875 R19 2.07376 -0.00072 -0.00548 0.00106 -0.00443 2.06934 R20 2.07207 -0.00059 -0.00565 0.00163 -0.00402 2.06806 A1 1.93493 0.00005 0.00395 -0.01213 -0.00850 1.92643 A2 1.88804 0.00030 -0.00004 0.00799 0.00812 1.89616 A3 1.89263 0.00032 -0.00101 0.01593 0.01490 1.90752 A4 1.99033 0.00009 0.00115 0.00378 0.00491 1.99524 A5 1.87773 -0.00066 -0.00192 -0.01180 -0.01353 1.86420 A6 1.87727 -0.00008 -0.00236 -0.00275 -0.00526 1.87200 A7 2.11227 0.00172 -0.00381 0.00487 0.00080 2.11307 A8 2.05833 -0.00085 0.00094 -0.00180 -0.00074 2.05760 A9 2.10540 -0.00085 0.00285 -0.00310 -0.00010 2.10529 A10 2.11723 -0.00201 -0.00073 -0.00810 -0.00905 2.10818 A11 2.07284 0.00364 -0.00093 0.02369 0.02287 2.09571 A12 2.09260 -0.00163 0.00169 -0.01574 -0.01394 2.07866 A13 2.11245 -0.00211 -0.00102 -0.00879 -0.01002 2.10243 A14 2.09448 -0.00156 0.00174 -0.01489 -0.01309 2.08139 A15 2.07555 0.00368 -0.00067 0.02410 0.02349 2.09905 A16 2.10708 0.00157 -0.00345 0.00344 -0.00032 2.10676 A17 2.10653 -0.00065 0.00328 -0.00001 0.00324 2.10977 A18 2.06393 -0.00087 0.00041 -0.00077 -0.00039 2.06354 A19 1.95518 0.00053 0.00406 -0.01071 -0.00697 1.94820 A20 1.98810 -0.00129 -0.00093 -0.00359 -0.00432 1.98379 A21 1.86114 -0.00041 -0.00361 -0.01356 -0.01718 1.84395 A22 1.94978 0.00060 -0.00018 0.01628 0.01613 1.96591 A23 1.83854 0.00021 0.00137 0.00763 0.00900 1.84754 A24 1.85956 0.00042 -0.00095 0.00408 0.00284 1.86240 A25 1.93012 -0.00084 -0.00206 -0.00462 -0.00668 1.92344 A26 1.94591 0.00006 0.00148 -0.00055 0.00093 1.94685 A27 1.95272 -0.00010 0.00038 -0.00111 -0.00073 1.95199 A28 1.87456 0.00044 0.00044 0.00329 0.00373 1.87829 A29 1.87217 0.00054 0.00075 0.00388 0.00463 1.87681 A30 1.88490 -0.00004 -0.00100 -0.00046 -0.00146 1.88343 A31 1.95572 -0.00061 0.00046 -0.00319 -0.00273 1.95299 A32 1.93068 -0.00073 -0.00133 -0.00431 -0.00566 1.92502 A33 1.93857 -0.00038 -0.00087 -0.00397 -0.00487 1.93370 A34 1.86854 0.00094 0.00195 0.00901 0.01097 1.87952 A35 1.88809 0.00050 0.00006 0.00315 0.00320 1.89130 A36 1.87905 0.00037 -0.00015 -0.00000 -0.00020 1.87885 D1 0.53472 0.00019 0.00073 0.02210 0.02266 0.55737 D2 -2.73466 0.00035 0.00077 0.02157 0.02227 -2.71239 D3 -1.65966 -0.00016 -0.00328 0.01990 0.01651 -1.64315 D4 1.35414 0.00000 -0.00324 0.01937 0.01613 1.37028 D5 2.59244 -0.00039 0.00008 0.01041 0.01023 2.60267 D6 -0.67693 -0.00023 0.00013 0.00987 0.00985 -0.66709 D7 -0.71077 -0.00052 -0.00450 -0.04343 -0.04801 -0.75878 D8 -2.94508 -0.00071 -0.00697 -0.05358 -0.06060 -3.00568 D9 1.29205 -0.00024 -0.00282 -0.04773 -0.05068 1.24137 D10 1.42515 -0.00003 -0.00079 -0.03945 -0.04028 1.38488 D11 -0.80916 -0.00022 -0.00327 -0.04961 -0.05286 -0.86202 D12 -2.85522 0.00025 0.00088 -0.04376 -0.04294 -2.89816 D13 -2.77755 -0.00054 -0.00438 -0.04871 -0.05315 -2.83069 D14 1.27132 -0.00073 -0.00686 -0.05886 -0.06573 1.20559 D15 -0.77473 -0.00026 -0.00271 -0.05301 -0.05581 -0.83055 D16 -3.01256 -0.00020 0.00186 -0.02597 -0.02418 -3.03674 D17 -0.92894 0.00010 0.00374 -0.01958 -0.01594 -0.94488 D18 1.15666 -0.00016 0.00208 -0.02499 -0.02298 1.13367 D19 1.10921 -0.00055 -0.00396 -0.01892 -0.02276 1.08646 D20 -3.09036 -0.00025 -0.00208 -0.01254 -0.01451 -3.10488 D21 -1.00476 -0.00051 -0.00374 -0.01795 -0.02156 -1.02632 D22 -0.97154 0.00028 -0.00062 -0.00454 -0.00519 -0.97673 D23 1.11207 0.00058 0.00126 0.00185 0.00305 1.11513 D24 -3.08551 0.00033 -0.00040 -0.00356 -0.00399 -3.08950 D25 -0.09097 0.00043 0.00078 0.02165 0.02241 -0.06856 D26 3.01605 0.00049 0.00175 0.01642 0.01822 3.03427 D27 -3.10134 0.00026 0.00089 0.02209 0.02285 -3.07849 D28 0.00568 0.00032 0.00186 0.01686 0.01866 0.02434 D29 -0.17244 -0.00069 -0.00218 -0.04043 -0.04250 -0.21494 D30 3.00992 -0.00097 -0.00329 -0.05292 -0.05601 2.95391 D31 3.00412 -0.00085 -0.00311 -0.03591 -0.03907 2.96504 D32 -0.09671 -0.00113 -0.00421 -0.04841 -0.05258 -0.14929 D33 -0.07136 0.00043 0.00242 0.01127 0.01373 -0.05763 D34 -3.09694 -0.00005 0.00008 -0.01592 -0.01596 -3.11290 D35 3.02990 0.00060 0.00358 0.02275 0.02653 3.05644 D36 0.00432 0.00011 0.00124 -0.00444 -0.00316 0.00116 D37 0.52240 0.00033 -0.00078 0.03272 0.03176 0.55416 D38 2.77691 -0.00048 0.00117 0.03254 0.03359 2.81050 D39 -1.49421 0.00043 0.00073 0.04973 0.05044 -1.44377 D40 -2.73243 0.00081 0.00173 0.05930 0.06093 -2.67151 D41 -0.47792 0.00000 0.00367 0.05912 0.06275 -0.41517 D42 1.53415 0.00091 0.00323 0.07631 0.07960 1.61374 D43 -2.97460 0.00022 0.00237 -0.04735 -0.04507 -3.01968 D44 -0.89022 0.00025 0.00253 -0.04664 -0.04421 -0.93443 D45 1.22274 0.00017 0.00256 -0.04841 -0.04595 1.17679 D46 1.07150 0.00006 -0.00229 -0.04369 -0.04584 1.02567 D47 -3.12730 0.00009 -0.00213 -0.04298 -0.04497 3.11091 D48 -1.01434 0.00001 -0.00210 -0.04475 -0.04671 -1.06105 D49 -0.92763 -0.00073 -0.00328 -0.06339 -0.06671 -0.99434 D50 1.15675 -0.00070 -0.00312 -0.06269 -0.06585 1.09091 D51 -3.01348 -0.00078 -0.00309 -0.06445 -0.06759 -3.08106 Item Value Threshold Converged? Maximum Force 0.014651 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.184985 0.001800 NO RMS Displacement 0.044194 0.001200 NO Predicted change in Energy=-7.533623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015321 0.025463 0.000516 2 6 0 -0.046838 -0.015663 1.516993 3 6 0 1.076280 -0.030714 2.257875 4 6 0 2.388863 -0.093792 1.623434 5 6 0 2.500472 -0.384719 0.315028 6 6 0 1.274979 -0.725479 -0.509476 7 6 0 1.516095 -0.570868 -2.019104 8 1 0 2.339693 -1.218320 -2.338926 9 1 0 0.629879 -0.850945 -2.598789 10 1 0 1.781832 0.456642 -2.285803 11 1 0 1.077194 -1.796978 -0.327558 12 1 0 3.476244 -0.459602 -0.158752 13 1 0 3.278405 0.071868 2.225623 14 1 0 1.015473 0.040643 3.340829 15 1 0 -1.020194 0.090203 1.989059 16 6 0 -0.076570 1.497940 -0.457730 17 1 0 -0.142850 1.583140 -1.547128 18 1 0 -0.966449 1.973382 -0.032059 19 1 0 0.796311 2.065102 -0.120019 20 1 0 -0.855739 -0.498993 -0.412437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518308 0.000000 3 C 2.494887 1.345558 0.000000 4 C 2.877809 2.439276 1.459235 0.000000 5 C 2.538334 2.840723 2.434810 1.344999 0.000000 6 C 1.552656 2.521431 2.860143 2.487785 1.515836 7 C 2.585884 3.905764 4.333331 3.775898 2.540043 8 H 3.524584 4.691484 4.912963 4.119136 2.786433 9 H 2.811078 4.253858 4.945628 4.636213 3.493825 10 H 2.921255 4.245983 4.623888 3.994196 2.826421 11 H 2.134595 2.799804 3.131159 2.903049 2.105496 12 H 3.498377 3.926488 3.432763 2.119529 1.087293 13 H 3.949806 3.401037 2.204748 1.086904 2.112824 14 H 3.486865 2.111410 1.087004 2.203116 3.397297 15 H 2.242942 1.086958 2.117095 3.433541 3.927216 16 C 1.544870 2.488255 3.322704 3.597668 3.283704 17 H 2.201495 3.457489 4.309159 4.390232 3.785135 18 H 2.181587 2.683570 3.665098 4.274574 4.207214 19 H 2.187373 2.778541 3.182013 3.199480 3.015801 20 H 1.097419 2.147237 3.329046 3.851804 3.436046 6 7 8 9 10 6 C 0.000000 7 C 1.536560 0.000000 8 H 2.173337 1.095351 0.000000 9 H 2.190233 1.095380 1.768037 0.000000 10 H 2.193091 1.094314 1.766218 1.770520 0.000000 11 H 1.104683 2.134784 2.444248 2.500711 3.067579 12 H 2.244831 2.704713 2.573044 3.769446 2.869648 13 H 3.482851 4.640749 4.835377 5.580432 4.768726 14 H 3.934354 5.417882 5.966420 6.018528 5.693800 15 H 3.489389 4.789066 5.633164 4.965567 5.124459 16 C 2.602490 3.042111 4.093323 3.255836 2.807101 17 H 2.901151 2.759458 3.825982 2.761860 2.349264 18 H 3.540589 4.072417 5.141903 4.136809 3.864313 19 H 2.857996 3.327604 4.252815 3.830839 2.872110 20 H 2.144917 2.865683 3.799944 2.666658 3.373355 11 12 13 14 15 11 H 0.000000 12 H 2.751820 0.000000 13 H 3.854433 2.450887 0.000000 14 H 4.103380 4.307286 2.522998 0.000000 15 H 3.650645 5.013316 4.305143 2.444111 0.000000 16 C 3.493509 4.067413 4.526580 4.212520 2.976395 17 H 3.794872 4.381578 5.312493 5.254820 3.937412 18 H 4.298768 5.066852 5.170268 4.363470 2.763000 19 H 3.877838 3.682075 3.954214 4.015462 3.412935 20 H 2.329849 4.339583 4.937244 4.228433 2.478181 16 17 18 19 20 16 C 0.000000 17 H 1.094733 0.000000 18 H 1.095045 1.768061 0.000000 19 H 1.094368 1.775092 1.767335 0.000000 20 H 2.144038 2.476088 2.503913 3.064206 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] 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 0.250404 0.946667 -0.421943 2 6 0 -1.259968 0.969125 -0.575340 3 6 0 -2.018245 -0.050055 -0.131701 4 6 0 -1.404201 -1.246769 0.434154 5 6 0 -0.083511 -1.463587 0.300770 6 6 0 0.780255 -0.510618 -0.501424 7 6 0 2.274219 -0.642711 -0.167300 8 1 0 2.615947 -1.665427 -0.359832 9 1 0 2.884240 0.031258 -0.778443 10 1 0 2.477390 -0.419770 0.884623 11 1 0 0.663034 -0.813165 -1.557383 12 1 0 0.376693 -2.365684 0.696548 13 1 0 -2.030237 -1.974956 0.943254 14 1 0 -3.102280 0.025592 -0.158587 15 1 0 -1.720265 1.882892 -0.942264 16 6 0 0.625709 1.689984 0.879307 17 1 0 1.709488 1.797956 0.989779 18 1 0 0.189255 2.694287 0.882439 19 1 0 0.241141 1.158330 1.755145 20 1 0 0.707619 1.496471 -1.254409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8925079 2.0734345 1.4505251 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9814440409 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= 144 RedAO= T EigKep= 1.13D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-5066/610486/Gau-12033.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 0.000282 0.001446 -0.003456 Ang= 0.43 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=56027427. 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) = -312.045552752 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 0.000332857 0.000773281 -0.000317300 2 6 0.002502777 0.000663331 -0.001037685 3 6 -0.005044693 0.000734808 0.000445267 4 6 0.003568211 -0.001564103 -0.003601661 5 6 -0.001724041 -0.000098652 0.001141841 6 6 -0.000135074 -0.000318348 -0.000187950 7 6 0.000617047 0.000100929 0.001269017 8 1 0.000630228 -0.000363759 -0.000398568 9 1 -0.000754097 -0.000244323 0.000087484 10 1 0.000320778 0.000609812 -0.000188510 11 1 -0.000204698 -0.000532223 0.000431728 12 1 0.000933563 0.000426719 -0.000399052 13 1 -0.000089614 0.000978703 0.000993336 14 1 0.000839795 -0.000830435 0.000736227 15 1 -0.000917318 -0.000239798 0.000537924 16 6 0.000254249 -0.000093830 0.000397491 17 1 -0.000250726 -0.000142768 -0.000475647 18 1 -0.000649972 0.000205250 0.000154834 19 1 0.000676837 0.000369591 0.000166181 20 1 -0.000906111 -0.000434183 0.000245043 ------------------------------------------------------------------- Cartesian Forces: Max 0.005044693 RMS 0.001159944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002961283 RMS 0.000523528 Search for a local minimum. Step number 3 out of a maximum of 117 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= -1.04D-03 DEPred=-7.53D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 8.4853D-01 9.0688D-01 Trust test= 1.38D+00 RLast= 3.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00301 0.00530 0.01260 0.01491 Eigenvalues --- 0.01599 0.02488 0.02701 0.02866 0.03292 Eigenvalues --- 0.04386 0.04503 0.04863 0.05340 0.05364 Eigenvalues --- 0.05532 0.05566 0.05945 0.06524 0.13249 Eigenvalues --- 0.15081 0.15750 0.15956 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16121 Eigenvalues --- 0.16451 0.18410 0.20846 0.21987 0.27848 Eigenvalues --- 0.28641 0.28980 0.30135 0.30670 0.31778 Eigenvalues --- 0.31868 0.32102 0.32126 0.32146 0.32191 Eigenvalues --- 0.32208 0.32717 0.33220 0.33260 0.33272 Eigenvalues --- 0.34655 0.44062 0.53678 0.56781 RFO step: Lambda=-2.09559999D-04 EMin= 2.67025459D-03 Quartic linear search produced a step of 0.22018. Iteration 1 RMS(Cart)= 0.01978343 RMS(Int)= 0.00017026 Iteration 2 RMS(Cart)= 0.00021169 RMS(Int)= 0.00005616 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86919 -0.00057 0.00018 -0.00189 -0.00173 2.86745 R2 2.93410 0.00059 -0.00219 0.00341 0.00118 2.93528 R3 2.91938 0.00025 0.00112 0.00070 0.00182 2.92120 R4 2.07382 0.00083 -0.00113 0.00299 0.00186 2.07568 R5 2.54274 -0.00131 -0.00180 -0.00130 -0.00308 2.53965 R6 2.05405 0.00103 -0.00109 0.00368 0.00259 2.05664 R7 2.75755 0.00296 0.00890 0.00586 0.01479 2.77235 R8 2.05414 0.00063 -0.00154 0.00248 0.00094 2.05508 R9 2.54168 -0.00144 -0.00194 -0.00189 -0.00381 2.53787 R10 2.05395 0.00063 -0.00159 0.00248 0.00090 2.05485 R11 2.86451 -0.00030 0.00004 -0.00150 -0.00147 2.86305 R12 2.05469 0.00098 -0.00105 0.00350 0.00245 2.05714 R13 2.90368 -0.00062 0.00041 -0.00277 -0.00236 2.90132 R14 2.08755 0.00062 -0.00130 0.00255 0.00125 2.08880 R15 2.06991 0.00080 -0.00089 0.00275 0.00186 2.07177 R16 2.06997 0.00063 -0.00098 0.00215 0.00117 2.07114 R17 2.06795 0.00070 -0.00072 0.00224 0.00152 2.06948 R18 2.06875 0.00048 -0.00100 0.00159 0.00059 2.06934 R19 2.06934 0.00068 -0.00097 0.00232 0.00134 2.07068 R20 2.06806 0.00078 -0.00088 0.00264 0.00175 2.06981 A1 1.92643 -0.00033 -0.00187 -0.00495 -0.00697 1.91946 A2 1.89616 0.00012 0.00179 0.00049 0.00239 1.89854 A3 1.90752 -0.00022 0.00328 -0.00789 -0.00461 1.90291 A4 1.99524 0.00024 0.00108 0.00401 0.00509 2.00033 A5 1.86420 0.00019 -0.00298 0.00517 0.00223 1.86644 A6 1.87200 -0.00002 -0.00116 0.00284 0.00162 1.87362 A7 2.11307 0.00039 0.00018 0.00099 0.00100 2.11406 A8 2.05760 -0.00007 -0.00016 0.00127 0.00110 2.05870 A9 2.10529 -0.00029 -0.00002 0.00003 0.00000 2.10530 A10 2.10818 -0.00025 -0.00199 -0.00084 -0.00291 2.10526 A11 2.09571 0.00105 0.00504 0.00544 0.01051 2.10621 A12 2.07866 -0.00080 -0.00307 -0.00439 -0.00743 2.07123 A13 2.10243 -0.00032 -0.00221 -0.00189 -0.00421 2.09821 A14 2.08139 -0.00085 -0.00288 -0.00452 -0.00739 2.07400 A15 2.09905 0.00118 0.00517 0.00665 0.01184 2.11089 A16 2.10676 0.00002 -0.00007 -0.00280 -0.00305 2.10371 A17 2.10977 -0.00021 0.00071 0.00034 0.00107 2.11084 A18 2.06354 0.00019 -0.00009 0.00286 0.00279 2.06633 A19 1.94820 0.00027 -0.00154 -0.00162 -0.00335 1.94485 A20 1.98379 0.00020 -0.00095 0.00288 0.00203 1.98581 A21 1.84395 -0.00011 -0.00378 0.00129 -0.00247 1.84148 A22 1.96591 -0.00064 0.00355 -0.00597 -0.00236 1.96355 A23 1.84754 0.00011 0.00198 0.00075 0.00276 1.85029 A24 1.86240 0.00020 0.00063 0.00335 0.00389 1.86629 A25 1.92344 0.00038 -0.00147 0.00355 0.00208 1.92552 A26 1.94685 -0.00077 0.00021 -0.00607 -0.00587 1.94098 A27 1.95199 0.00014 -0.00016 0.00124 0.00107 1.95306 A28 1.87829 0.00018 0.00082 0.00094 0.00177 1.88006 A29 1.87681 -0.00020 0.00102 -0.00108 -0.00006 1.87675 A30 1.88343 0.00029 -0.00032 0.00153 0.00121 1.88464 A31 1.95299 -0.00028 -0.00060 -0.00234 -0.00294 1.95005 A32 1.92502 -0.00005 -0.00125 -0.00025 -0.00150 1.92352 A33 1.93370 0.00009 -0.00107 0.00188 0.00081 1.93451 A34 1.87952 0.00001 0.00242 -0.00231 0.00010 1.87962 A35 1.89130 0.00013 0.00071 0.00111 0.00181 1.89311 A36 1.87885 0.00010 -0.00004 0.00197 0.00192 1.88077 D1 0.55737 0.00001 0.00499 0.00033 0.00521 0.56259 D2 -2.71239 0.00025 0.00490 0.02052 0.02539 -2.68700 D3 -1.64315 -0.00016 0.00364 -0.00169 0.00188 -1.64127 D4 1.37028 0.00008 0.00355 0.01850 0.02206 1.39233 D5 2.60267 -0.00008 0.00225 -0.00099 0.00117 2.60384 D6 -0.66709 0.00016 0.00217 0.01920 0.02134 -0.64574 D7 -0.75878 -0.00037 -0.01057 -0.01519 -0.02578 -0.78456 D8 -3.00568 0.00011 -0.01334 -0.00794 -0.02130 -3.02698 D9 1.24137 -0.00017 -0.01116 -0.01437 -0.02555 1.21582 D10 1.38488 -0.00029 -0.00887 -0.01545 -0.02434 1.36053 D11 -0.86202 0.00019 -0.01164 -0.00821 -0.01986 -0.88189 D12 -2.89816 -0.00009 -0.00945 -0.01463 -0.02411 -2.92227 D13 -2.83069 -0.00004 -0.01170 -0.00606 -0.01777 -2.84846 D14 1.20559 0.00044 -0.01447 0.00119 -0.01329 1.19230 D15 -0.83055 0.00016 -0.01229 -0.00523 -0.01754 -0.84809 D16 -3.03674 0.00013 -0.00532 0.01929 0.01392 -3.02282 D17 -0.94488 -0.00007 -0.00351 0.01467 0.01112 -0.93377 D18 1.13367 0.00008 -0.00506 0.01816 0.01306 1.14673 D19 1.08646 0.00029 -0.00501 0.02255 0.01759 1.10404 D20 -3.10488 0.00010 -0.00320 0.01793 0.01478 -3.09009 D21 -1.02632 0.00025 -0.00475 0.02142 0.01673 -1.00959 D22 -0.97673 -0.00008 -0.00114 0.01178 0.01063 -0.96610 D23 1.11513 -0.00027 0.00067 0.00716 0.00782 1.12295 D24 -3.08950 -0.00012 -0.00088 0.01066 0.00977 -3.07973 D25 -0.06856 0.00010 0.00493 0.01119 0.01611 -0.05245 D26 3.03427 0.00028 0.00401 0.01712 0.02121 3.05548 D27 -3.07849 -0.00017 0.00503 -0.00964 -0.00469 -3.08318 D28 0.02434 0.00002 0.00411 -0.00371 0.00041 0.02475 D29 -0.21494 -0.00030 -0.00936 -0.00943 -0.01874 -0.23368 D30 2.95391 -0.00045 -0.01233 -0.02007 -0.03226 2.92165 D31 2.96504 -0.00053 -0.00860 -0.01552 -0.02413 2.94092 D32 -0.14929 -0.00068 -0.01158 -0.02616 -0.03765 -0.18694 D33 -0.05763 0.00002 0.00302 -0.00664 -0.00358 -0.06121 D34 -3.11290 -0.00005 -0.00351 -0.01222 -0.01576 -3.12867 D35 3.05644 0.00014 0.00584 0.00393 0.00992 3.06636 D36 0.00116 0.00007 -0.00070 -0.00165 -0.00226 -0.00110 D37 0.55416 0.00028 0.00699 0.01872 0.02564 0.57980 D38 2.81050 0.00024 0.00740 0.01620 0.02355 2.83405 D39 -1.44377 0.00021 0.01111 0.01757 0.02867 -1.41511 D40 -2.67151 0.00032 0.01341 0.02404 0.03744 -2.63406 D41 -0.41517 0.00029 0.01382 0.02152 0.03535 -0.37981 D42 1.61374 0.00026 0.01753 0.02289 0.04047 1.65421 D43 -3.01968 0.00002 -0.00992 0.00998 -0.00000 -3.01968 D44 -0.93443 0.00000 -0.00973 0.00959 -0.00020 -0.93463 D45 1.17679 -0.00007 -0.01012 0.00816 -0.00202 1.17477 D46 1.02567 0.00003 -0.01009 0.01502 0.00500 1.03067 D47 3.11091 0.00002 -0.00990 0.01463 0.00480 3.11571 D48 -1.06105 -0.00006 -0.01028 0.01319 0.00298 -1.05807 D49 -0.99434 0.00012 -0.01469 0.01526 0.00057 -0.99377 D50 1.09091 0.00010 -0.01450 0.01487 0.00037 1.09127 D51 -3.08106 0.00003 -0.01488 0.01344 -0.00145 -3.08251 Item Value Threshold Converged? Maximum Force 0.002961 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.085390 0.001800 NO RMS Displacement 0.019820 0.001200 NO Predicted change in Energy=-1.382434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016237 0.034895 -0.004124 2 6 0 -0.050695 -0.020016 1.510795 3 6 0 1.067975 -0.045694 2.255147 4 6 0 2.388777 -0.087366 1.617953 5 6 0 2.499439 -0.369087 0.309524 6 6 0 1.274156 -0.724602 -0.507604 7 6 0 1.515563 -0.589683 -2.017803 8 1 0 2.338204 -1.242853 -2.331775 9 1 0 0.625205 -0.876648 -2.588876 10 1 0 1.781954 0.434645 -2.299006 11 1 0 1.073918 -1.793143 -0.307832 12 1 0 3.474339 -0.414873 -0.172667 13 1 0 3.270480 0.100470 2.225991 14 1 0 1.013308 -0.004543 3.340494 15 1 0 -1.028125 0.065517 1.981720 16 6 0 -0.066416 1.511913 -0.452669 17 1 0 -0.142786 1.601322 -1.541382 18 1 0 -0.949962 1.991139 -0.016359 19 1 0 0.815151 2.070162 -0.119693 20 1 0 -0.858321 -0.483245 -0.420258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517391 0.000000 3 C 2.493382 1.343928 0.000000 4 C 2.876634 2.442752 1.467062 0.000000 5 C 2.535324 2.840437 2.437032 1.342981 0.000000 6 C 1.553283 2.515076 2.852406 2.483231 1.515060 7 C 2.587079 3.902395 4.330631 3.772737 2.536360 8 H 3.527340 4.686951 4.907803 4.115587 2.786740 9 H 2.807613 4.242400 4.934682 4.629315 3.488709 10 H 2.923019 4.252047 4.634739 3.997912 2.822269 11 H 2.133694 2.777793 3.102012 2.889148 2.107409 12 H 3.491298 3.926298 3.438192 2.119439 1.088592 13 H 3.945606 3.399444 2.207542 1.087379 2.118451 14 H 3.490298 2.116634 1.087502 2.205884 3.395329 15 H 2.243927 1.088327 2.116781 3.439610 3.927955 16 C 1.545835 2.490430 3.323439 3.587915 3.271500 17 H 2.200488 3.457312 4.311872 4.386556 3.780175 18 H 2.181876 2.680602 3.657937 4.258913 4.192283 19 H 2.189505 2.788731 3.190710 3.186007 2.995162 20 H 1.098402 2.143783 3.325637 3.854175 3.438047 6 7 8 9 10 6 C 0.000000 7 C 1.535312 0.000000 8 H 2.174484 1.096334 0.000000 9 H 2.185394 1.095997 1.770472 0.000000 10 H 2.193362 1.095120 1.767622 1.772450 0.000000 11 H 1.105344 2.137140 2.448997 2.498894 3.070689 12 H 2.246979 2.696643 2.576451 3.764155 2.847309 13 H 3.484048 4.643902 4.842198 5.579890 4.775247 14 H 3.923568 5.413501 5.955115 6.005716 5.708561 15 H 3.481597 4.784957 5.625854 4.950911 5.133947 16 C 2.608093 3.060883 4.111201 3.278253 2.825940 17 H 2.913134 2.788835 3.856082 2.797747 2.374816 18 H 3.544471 4.092095 5.160610 4.162115 3.885424 19 H 2.858648 3.341882 4.264864 3.849238 2.891199 20 H 2.147869 2.863356 3.801141 2.656787 3.367977 11 12 13 14 15 11 H 0.000000 12 H 2.771266 0.000000 13 H 3.851092 2.461848 0.000000 14 H 4.063625 4.308984 2.519518 0.000000 15 H 3.621498 5.014412 4.305681 2.453288 0.000000 16 C 3.499247 4.040773 4.505803 4.225343 2.990517 17 H 3.811091 4.361424 5.300570 5.267644 3.943954 18 H 4.301377 5.038627 5.139542 4.371000 2.776049 19 H 3.876530 3.639984 3.925629 4.039377 3.439797 20 H 2.337097 4.340267 4.938658 4.227932 2.469711 16 17 18 19 20 16 C 0.000000 17 H 1.095045 0.000000 18 H 1.095755 1.768951 0.000000 19 H 1.095297 1.777260 1.769900 0.000000 20 H 2.146815 2.472717 2.508806 3.067691 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] 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 0.246260 0.950796 -0.414616 2 6 0 -1.261821 0.960323 -0.582177 3 6 0 -2.015457 -0.064562 -0.148835 4 6 0 -1.391360 -1.253861 0.441371 5 6 0 -0.069679 -1.456368 0.315870 6 6 0 0.780615 -0.505111 -0.501146 7 6 0 2.277283 -0.635066 -0.184482 8 1 0 2.620857 -1.657331 -0.381660 9 1 0 2.874215 0.042998 -0.805056 10 1 0 2.493642 -0.411110 0.865432 11 1 0 0.647465 -0.806602 -1.556209 12 1 0 0.403723 -2.340712 0.738788 13 1 0 -2.019150 -1.969083 0.967421 14 1 0 -3.100657 -0.015783 -0.200026 15 1 0 -1.726334 1.864874 -0.970083 16 6 0 0.606315 1.692022 0.893264 17 1 0 1.688478 1.818830 1.002659 18 1 0 0.151725 2.689002 0.900788 19 1 0 0.230869 1.147038 1.766022 20 1 0 0.702229 1.508842 -1.243570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8846989 2.0721564 1.4554494 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9613011905 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= 144 RedAO= T EigKep= 1.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-5066/610486/Gau-12033.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.000251 0.000129 -0.003431 Ang= 0.39 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=56027427. 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) = -312.045699379 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.000185615 0.000649659 -0.000352475 2 6 0.000393112 -0.000083686 0.000056024 3 6 0.000754359 0.000154352 -0.000482111 4 6 -0.000923379 -0.000314744 0.000384350 5 6 0.000047065 -0.000249335 0.000111449 6 6 -0.000432973 0.000159189 -0.000389377 7 6 -0.000052210 -0.000055889 0.000547615 8 1 0.000082603 -0.000021853 -0.000168233 9 1 -0.000152059 -0.000053457 -0.000249119 10 1 0.000066346 0.000225524 -0.000017643 11 1 -0.000070486 -0.000052339 0.000133051 12 1 0.000145422 0.000086948 -0.000025824 13 1 0.000082067 0.000479028 0.000182041 14 1 0.000029367 -0.000284998 0.000251038 15 1 -0.000149150 -0.000019119 0.000135301 16 6 0.000368881 -0.000701342 0.000180552 17 1 -0.000013365 0.000092680 -0.000369187 18 1 -0.000171714 0.000086768 -0.000063217 19 1 0.000041753 0.000029517 0.000007096 20 1 -0.000231253 -0.000126904 0.000128667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923379 RMS 0.000289883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905647 RMS 0.000174230 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.47D-04 DEPred=-1.38D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.4270D+00 4.1479D-01 Trust test= 1.06D+00 RLast= 1.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00273 0.00301 0.00540 0.01198 0.01414 Eigenvalues --- 0.01607 0.02326 0.02648 0.02872 0.03279 Eigenvalues --- 0.04365 0.04511 0.04846 0.05359 0.05381 Eigenvalues --- 0.05537 0.05569 0.05983 0.06578 0.13074 Eigenvalues --- 0.15305 0.15797 0.15964 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16092 0.16112 Eigenvalues --- 0.16636 0.18488 0.21027 0.21983 0.27914 Eigenvalues --- 0.28829 0.29016 0.30164 0.30988 0.31782 Eigenvalues --- 0.31854 0.32106 0.32127 0.32149 0.32197 Eigenvalues --- 0.32252 0.32399 0.33258 0.33261 0.33293 Eigenvalues --- 0.33613 0.44072 0.53688 0.57007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.79225469D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09130 -0.09130 Iteration 1 RMS(Cart)= 0.00500317 RMS(Int)= 0.00001708 Iteration 2 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86745 0.00029 -0.00016 0.00120 0.00104 2.86850 R2 2.93528 -0.00040 0.00011 -0.00123 -0.00112 2.93416 R3 2.92120 -0.00041 0.00017 -0.00149 -0.00132 2.91988 R4 2.07568 0.00020 0.00017 0.00051 0.00068 2.07636 R5 2.53965 0.00001 -0.00028 -0.00007 -0.00036 2.53930 R6 2.05664 0.00019 0.00024 0.00048 0.00072 2.05736 R7 2.77235 -0.00091 0.00135 -0.00137 -0.00002 2.77232 R8 2.05508 0.00024 0.00009 0.00065 0.00073 2.05581 R9 2.53787 0.00024 -0.00035 0.00045 0.00011 2.53797 R10 2.05485 0.00025 0.00008 0.00069 0.00077 2.05562 R11 2.86305 0.00030 -0.00013 0.00143 0.00130 2.86435 R12 2.05714 0.00014 0.00022 0.00033 0.00055 2.05769 R13 2.90132 -0.00011 -0.00022 -0.00039 -0.00060 2.90071 R14 2.08880 0.00009 0.00011 0.00020 0.00031 2.08911 R15 2.07177 0.00012 0.00017 0.00026 0.00043 2.07220 R16 2.07114 0.00027 0.00011 0.00075 0.00086 2.07199 R17 2.06948 0.00023 0.00014 0.00062 0.00076 2.07024 R18 2.06934 0.00037 0.00005 0.00110 0.00115 2.07049 R19 2.07068 0.00015 0.00012 0.00037 0.00049 2.07116 R20 2.06981 0.00005 0.00016 0.00002 0.00019 2.07000 A1 1.91946 -0.00015 -0.00064 -0.00028 -0.00092 1.91854 A2 1.89854 0.00044 0.00022 0.00358 0.00380 1.90234 A3 1.90291 -0.00011 -0.00042 -0.00172 -0.00214 1.90077 A4 2.00033 -0.00034 0.00046 -0.00238 -0.00192 1.99841 A5 1.86644 0.00015 0.00020 0.00037 0.00057 1.86701 A6 1.87362 0.00002 0.00015 0.00031 0.00046 1.87408 A7 2.11406 0.00012 0.00009 0.00070 0.00078 2.11484 A8 2.05870 0.00002 0.00010 0.00017 0.00027 2.05897 A9 2.10530 -0.00014 0.00000 -0.00059 -0.00060 2.10470 A10 2.10526 0.00001 -0.00027 -0.00064 -0.00091 2.10435 A11 2.10621 0.00005 0.00096 0.00063 0.00159 2.10780 A12 2.07123 -0.00006 -0.00068 0.00006 -0.00062 2.07061 A13 2.09821 0.00007 -0.00038 -0.00012 -0.00052 2.09770 A14 2.07400 -0.00020 -0.00067 -0.00093 -0.00161 2.07239 A15 2.11089 0.00013 0.00108 0.00111 0.00219 2.11307 A16 2.10371 -0.00005 -0.00028 0.00048 0.00019 2.10390 A17 2.11084 -0.00005 0.00010 -0.00038 -0.00029 2.11055 A18 2.06633 0.00010 0.00026 0.00034 0.00059 2.06692 A19 1.94485 -0.00006 -0.00031 -0.00056 -0.00088 1.94398 A20 1.98581 -0.00017 0.00019 -0.00146 -0.00128 1.98454 A21 1.84148 0.00005 -0.00023 -0.00002 -0.00025 1.84124 A22 1.96355 0.00015 -0.00022 -0.00045 -0.00066 1.96288 A23 1.85029 -0.00008 0.00025 0.00073 0.00098 1.85127 A24 1.86629 0.00011 0.00036 0.00212 0.00248 1.86877 A25 1.92552 0.00019 0.00019 0.00127 0.00146 1.92697 A26 1.94098 0.00017 -0.00054 0.00132 0.00078 1.94176 A27 1.95306 -0.00014 0.00010 -0.00110 -0.00101 1.95206 A28 1.88006 -0.00015 0.00016 -0.00052 -0.00036 1.87970 A29 1.87675 -0.00006 -0.00001 -0.00059 -0.00059 1.87616 A30 1.88464 -0.00004 0.00011 -0.00045 -0.00034 1.88430 A31 1.95005 0.00006 -0.00027 0.00025 -0.00002 1.95003 A32 1.92352 0.00008 -0.00014 0.00052 0.00038 1.92390 A33 1.93451 -0.00001 0.00007 0.00000 0.00007 1.93458 A34 1.87962 -0.00009 0.00001 -0.00071 -0.00070 1.87891 A35 1.89311 -0.00004 0.00017 -0.00039 -0.00022 1.89289 A36 1.88077 0.00000 0.00018 0.00031 0.00048 1.88126 D1 0.56259 0.00002 0.00048 -0.00025 0.00022 0.56281 D2 -2.68700 0.00001 0.00232 0.00270 0.00502 -2.68198 D3 -1.64127 0.00025 0.00017 0.00046 0.00062 -1.64065 D4 1.39233 0.00024 0.00201 0.00341 0.00542 1.39775 D5 2.60384 0.00005 0.00011 -0.00096 -0.00085 2.60299 D6 -0.64574 0.00004 0.00195 0.00199 0.00394 -0.64180 D7 -0.78456 0.00002 -0.00235 0.00019 -0.00217 -0.78673 D8 -3.02698 0.00000 -0.00194 0.00255 0.00060 -3.02638 D9 1.21582 -0.00008 -0.00233 0.00076 -0.00157 1.21424 D10 1.36053 0.00023 -0.00222 0.00296 0.00073 1.36127 D11 -0.88189 0.00021 -0.00181 0.00531 0.00350 -0.87839 D12 -2.92227 0.00013 -0.00220 0.00353 0.00133 -2.92095 D13 -2.84846 0.00015 -0.00162 0.00217 0.00055 -2.84791 D14 1.19230 0.00013 -0.00121 0.00453 0.00332 1.19562 D15 -0.84809 0.00005 -0.00160 0.00275 0.00115 -0.84694 D16 -3.02282 -0.00009 0.00127 -0.01063 -0.00936 -3.03218 D17 -0.93377 -0.00012 0.00102 -0.01102 -0.01000 -0.94377 D18 1.14673 -0.00008 0.00119 -0.01030 -0.00911 1.13763 D19 1.10404 0.00001 0.00161 -0.01134 -0.00973 1.09431 D20 -3.09009 -0.00002 0.00135 -0.01173 -0.01038 -3.10047 D21 -1.00959 0.00002 0.00153 -0.01101 -0.00948 -1.01907 D22 -0.96610 0.00002 0.00097 -0.01058 -0.00961 -0.97571 D23 1.12295 -0.00001 0.00071 -0.01097 -0.01026 1.11270 D24 -3.07973 0.00003 0.00089 -0.01025 -0.00936 -3.08909 D25 -0.05245 0.00012 0.00147 0.00245 0.00392 -0.04853 D26 3.05548 0.00010 0.00194 0.00390 0.00585 3.06132 D27 -3.08318 0.00012 -0.00043 -0.00062 -0.00106 -3.08423 D28 0.02475 0.00010 0.00004 0.00082 0.00087 0.02562 D29 -0.23368 -0.00012 -0.00171 -0.00387 -0.00557 -0.23925 D30 2.92165 -0.00023 -0.00294 -0.00899 -0.01192 2.90973 D31 2.94092 -0.00010 -0.00220 -0.00530 -0.00750 2.93342 D32 -0.18694 -0.00022 -0.00344 -0.01042 -0.01385 -0.20079 D33 -0.06121 0.00006 -0.00033 0.00330 0.00298 -0.05823 D34 -3.12867 0.00001 -0.00144 -0.00391 -0.00535 -3.13402 D35 3.06636 0.00018 0.00091 0.00852 0.00944 3.07580 D36 -0.00110 0.00012 -0.00021 0.00131 0.00112 0.00001 D37 0.57980 0.00009 0.00234 -0.00121 0.00113 0.58094 D38 2.83405 -0.00007 0.00215 -0.00407 -0.00193 2.83213 D39 -1.41511 0.00010 0.00262 -0.00131 0.00130 -1.41380 D40 -2.63406 0.00014 0.00342 0.00579 0.00922 -2.62485 D41 -0.37981 -0.00002 0.00323 0.00293 0.00616 -0.37365 D42 1.65421 0.00015 0.00369 0.00569 0.00939 1.66360 D43 -3.01968 -0.00008 -0.00000 -0.00263 -0.00264 -3.02231 D44 -0.93463 -0.00002 -0.00002 -0.00160 -0.00163 -0.93626 D45 1.17477 -0.00004 -0.00018 -0.00202 -0.00221 1.17256 D46 1.03067 0.00002 0.00046 -0.00019 0.00027 1.03094 D47 3.11571 0.00007 0.00044 0.00084 0.00128 3.11700 D48 -1.05807 0.00005 0.00027 0.00042 0.00070 -1.05737 D49 -0.99377 -0.00003 0.00005 -0.00212 -0.00206 -0.99584 D50 1.09127 0.00002 0.00003 -0.00109 -0.00105 1.09022 D51 -3.08251 -0.00000 -0.00013 -0.00151 -0.00164 -3.08415 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.024614 0.001800 NO RMS Displacement 0.005004 0.001200 NO Predicted change in Energy=-1.398768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016287 0.035794 -0.003190 2 6 0 -0.049751 -0.020321 1.512277 3 6 0 1.068632 -0.048745 2.256619 4 6 0 2.388970 -0.087394 1.618299 5 6 0 2.498558 -0.370022 0.309918 6 6 0 1.272156 -0.725893 -0.506649 7 6 0 1.512815 -0.589124 -2.016476 8 1 0 2.335631 -1.241164 -2.333127 9 1 0 0.622066 -0.874823 -2.588446 10 1 0 1.779033 0.436253 -2.295585 11 1 0 1.070055 -1.794026 -0.305654 12 1 0 3.472974 -0.408789 -0.174516 13 1 0 3.269574 0.109553 2.225779 14 1 0 1.015375 -0.013949 3.342647 15 1 0 -1.027410 0.062042 1.984172 16 6 0 -0.062610 1.511051 -0.455774 17 1 0 -0.129761 1.597854 -1.545920 18 1 0 -0.950326 1.991543 -0.028771 19 1 0 0.816228 2.070234 -0.116881 20 1 0 -0.860095 -0.481765 -0.417147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517942 0.000000 3 C 2.494256 1.343739 0.000000 4 C 2.876461 2.441946 1.467051 0.000000 5 C 2.534638 2.839337 2.436709 1.343037 0.000000 6 C 1.552689 2.514226 2.852298 2.484021 1.515747 7 C 2.585235 3.900929 4.329971 3.772397 2.536101 8 H 3.526838 4.686965 4.908454 4.116771 2.787674 9 H 2.807088 4.242339 4.935229 4.630195 3.489493 10 H 2.919369 4.248849 4.632758 3.995587 2.820717 11 H 2.133108 2.775764 3.100202 2.890281 2.108871 12 H 3.489368 3.925019 3.438155 2.119562 1.088883 13 H 3.944314 3.397627 2.206842 1.087788 2.120137 14 H 3.492173 2.117732 1.087890 2.205796 3.394711 15 H 2.244905 1.088708 2.116576 3.439164 3.927118 16 C 1.545135 2.493690 3.327123 3.587067 3.268685 17 H 2.200314 3.460847 4.313552 4.381364 3.771569 18 H 2.181732 2.689510 3.669057 4.264472 4.193627 19 H 2.189013 2.788278 3.191752 3.184294 2.994535 20 H 1.098760 2.142957 3.325135 3.854218 3.438264 6 7 8 9 10 6 C 0.000000 7 C 1.534992 0.000000 8 H 2.175432 1.096563 0.000000 9 H 2.186018 1.096452 1.770790 0.000000 10 H 2.192669 1.095523 1.767749 1.772924 0.000000 11 H 1.105510 2.138864 2.453159 2.501353 3.071908 12 H 2.248214 2.695842 2.577984 3.764562 2.842968 13 H 3.486232 4.644468 4.845649 5.581671 4.771915 14 H 3.922994 5.412807 5.955128 6.006136 5.707496 15 H 3.480379 4.783508 5.625608 4.950487 5.131518 16 C 2.605400 3.054258 4.104961 3.272533 2.816335 17 H 2.906072 2.775311 3.841598 2.786797 2.356864 18 H 3.542916 4.083856 5.153442 4.152158 3.873858 19 H 2.859740 3.341539 4.264468 3.849636 2.888536 20 H 2.148046 2.863578 3.802674 2.658164 3.366940 11 12 13 14 15 11 H 0.000000 12 H 2.776707 0.000000 13 H 3.856118 2.464034 0.000000 14 H 4.059774 4.308843 2.518742 0.000000 15 H 3.617685 5.013489 4.304033 2.454424 0.000000 16 C 3.496999 4.033020 4.500930 4.232692 2.997299 17 H 3.805610 4.345925 5.291146 5.273266 3.952979 18 H 4.299900 5.034722 5.141249 4.387761 2.789419 19 H 3.877185 3.634168 3.918065 4.043737 3.441839 20 H 2.336650 4.340470 4.938510 4.227563 2.467804 16 17 18 19 20 16 C 0.000000 17 H 1.095656 0.000000 18 H 1.096013 1.769197 0.000000 19 H 1.095395 1.777692 1.770500 0.000000 20 H 2.146810 2.476355 2.505241 3.068048 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] 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 0.248596 0.950585 -0.413359 2 6 0 -1.260065 0.964156 -0.580408 3 6 0 -2.016801 -0.059161 -0.149356 4 6 0 -1.395487 -1.249065 0.442536 5 6 0 -0.074614 -1.455653 0.314615 6 6 0 0.777860 -0.506320 -0.503642 7 6 0 2.273846 -0.640180 -0.186928 8 1 0 2.616248 -1.663209 -0.383457 9 1 0 2.873502 0.036888 -0.806766 10 1 0 2.489692 -0.416725 0.863619 11 1 0 0.641576 -0.805177 -1.559229 12 1 0 0.397837 -2.338202 0.743058 13 1 0 -2.025335 -1.957166 0.976547 14 1 0 -3.102196 -0.010634 -0.204741 15 1 0 -1.722468 1.869242 -0.970648 16 6 0 0.616408 1.686031 0.894799 17 1 0 1.700554 1.799582 1.005233 18 1 0 0.174630 2.689032 0.902804 19 1 0 0.233814 1.144884 1.766964 20 1 0 0.703689 1.509134 -1.242929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8887863 2.0706074 1.4564790 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9943880297 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= 144 RedAO= T EigKep= 1.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-5066/610486/Gau-12033.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000381 -0.000440 0.001708 Ang= -0.21 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=56027427. 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) = -312.045714412 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 -0.000018643 0.000350712 -0.000146625 2 6 -0.000206609 0.000025814 0.000093783 3 6 0.000931136 0.000056041 -0.000344001 4 6 -0.000845383 -0.000057324 0.000444990 5 6 0.000215283 0.000080190 -0.000025456 6 6 -0.000115306 -0.000128411 -0.000110348 7 6 0.000054887 -0.000077362 0.000103205 8 1 -0.000030516 0.000008392 -0.000034020 9 1 0.000048216 0.000018715 -0.000044630 10 1 0.000032947 -0.000068607 0.000004848 11 1 0.000066143 0.000031590 -0.000038857 12 1 -0.000047871 -0.000048932 0.000043243 13 1 0.000018304 0.000113816 -0.000099544 14 1 -0.000095666 -0.000138546 -0.000029356 15 1 0.000046469 -0.000002994 -0.000024149 16 6 0.000011209 -0.000261925 0.000116625 17 1 -0.000042249 0.000036282 0.000086152 18 1 0.000008326 0.000058237 -0.000038868 19 1 -0.000017411 0.000017439 -0.000037520 20 1 -0.000013268 -0.000013126 0.000080526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931136 RMS 0.000200184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777788 RMS 0.000096901 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.50D-05 DEPred=-1.40D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 1.4270D+00 1.2943D-01 Trust test= 1.07D+00 RLast= 4.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00280 0.00319 0.00505 0.01161 0.01373 Eigenvalues --- 0.01619 0.02076 0.02642 0.02877 0.03321 Eigenvalues --- 0.04373 0.04494 0.04846 0.05370 0.05382 Eigenvalues --- 0.05520 0.05558 0.05976 0.06687 0.12797 Eigenvalues --- 0.15686 0.15835 0.15896 0.15988 0.15998 Eigenvalues --- 0.16000 0.16000 0.16020 0.16036 0.16281 Eigenvalues --- 0.16816 0.19609 0.21132 0.21982 0.28264 Eigenvalues --- 0.28776 0.29154 0.30182 0.31011 0.31781 Eigenvalues --- 0.31864 0.32102 0.32125 0.32142 0.32198 Eigenvalues --- 0.32481 0.32968 0.33181 0.33260 0.33269 Eigenvalues --- 0.34058 0.42810 0.53718 0.57854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.90351383D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94941 0.14963 -0.09904 Iteration 1 RMS(Cart)= 0.00232082 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86850 0.00001 -0.00022 0.00048 0.00026 2.86875 R2 2.93416 0.00020 0.00017 0.00019 0.00036 2.93452 R3 2.91988 -0.00018 0.00025 -0.00102 -0.00078 2.91910 R4 2.07636 -0.00001 0.00015 -0.00003 0.00012 2.07648 R5 2.53930 0.00008 -0.00029 0.00028 -0.00001 2.53929 R6 2.05736 -0.00005 0.00022 -0.00021 0.00001 2.05737 R7 2.77232 -0.00078 0.00147 -0.00303 -0.00156 2.77077 R8 2.05581 -0.00003 0.00006 0.00001 0.00007 2.05588 R9 2.53797 0.00004 -0.00038 0.00037 -0.00002 2.53796 R10 2.05562 -0.00002 0.00005 0.00005 0.00010 2.05572 R11 2.86435 0.00007 -0.00021 0.00063 0.00042 2.86477 R12 2.05769 -0.00006 0.00022 -0.00025 -0.00004 2.05765 R13 2.90071 -0.00002 -0.00020 0.00005 -0.00015 2.90057 R14 2.08911 -0.00005 0.00011 -0.00018 -0.00007 2.08904 R15 2.07220 -0.00002 0.00016 -0.00009 0.00007 2.07227 R16 2.07199 -0.00002 0.00007 0.00007 0.00014 2.07213 R17 2.07024 -0.00006 0.00011 -0.00009 0.00003 2.07027 R18 2.07049 -0.00008 0.00000 0.00002 0.00002 2.07051 R19 2.07116 0.00000 0.00011 0.00004 0.00014 2.07131 R20 2.07000 -0.00002 0.00016 -0.00013 0.00004 2.07003 A1 1.91854 -0.00007 -0.00064 -0.00014 -0.00079 1.91774 A2 1.90234 -0.00004 0.00004 0.00052 0.00057 1.90291 A3 1.90077 -0.00000 -0.00035 -0.00073 -0.00108 1.89970 A4 1.99841 0.00012 0.00060 -0.00011 0.00050 1.99890 A5 1.86701 -0.00000 0.00019 0.00014 0.00033 1.86734 A6 1.87408 -0.00001 0.00014 0.00027 0.00040 1.87448 A7 2.11484 -0.00004 0.00006 -0.00011 -0.00007 2.11477 A8 2.05897 0.00002 0.00010 0.00010 0.00019 2.05915 A9 2.10470 0.00002 0.00003 -0.00002 0.00000 2.10470 A10 2.10435 0.00010 -0.00024 0.00019 -0.00006 2.10429 A11 2.10780 -0.00014 0.00096 -0.00119 -0.00023 2.10757 A12 2.07061 0.00004 -0.00070 0.00102 0.00032 2.07093 A13 2.09770 0.00012 -0.00039 0.00044 0.00004 2.09774 A14 2.07239 0.00002 -0.00065 0.00070 0.00005 2.07244 A15 2.11307 -0.00014 0.00106 -0.00114 -0.00008 2.11299 A16 2.10390 -0.00003 -0.00031 0.00012 -0.00021 2.10369 A17 2.11055 0.00001 0.00012 -0.00011 0.00001 2.11056 A18 2.06692 0.00002 0.00025 -0.00002 0.00023 2.06715 A19 1.94398 -0.00012 -0.00029 -0.00049 -0.00079 1.94318 A20 1.98454 0.00021 0.00027 0.00077 0.00104 1.98558 A21 1.84124 0.00001 -0.00023 0.00042 0.00019 1.84143 A22 1.96288 -0.00006 -0.00020 -0.00020 -0.00039 1.96249 A23 1.85127 0.00004 0.00022 -0.00021 0.00002 1.85129 A24 1.86877 -0.00007 0.00026 -0.00032 -0.00007 1.86870 A25 1.92697 0.00003 0.00013 0.00021 0.00034 1.92731 A26 1.94176 0.00009 -0.00062 0.00130 0.00068 1.94245 A27 1.95206 0.00000 0.00016 -0.00034 -0.00018 1.95187 A28 1.87970 -0.00006 0.00019 -0.00056 -0.00037 1.87932 A29 1.87616 -0.00003 0.00002 -0.00045 -0.00042 1.87573 A30 1.88430 -0.00003 0.00014 -0.00023 -0.00010 1.88421 A31 1.95003 0.00003 -0.00029 0.00042 0.00013 1.95016 A32 1.92390 0.00008 -0.00017 0.00064 0.00047 1.92438 A33 1.93458 0.00003 0.00008 0.00018 0.00026 1.93483 A34 1.87891 -0.00007 0.00005 -0.00067 -0.00063 1.87828 A35 1.89289 -0.00003 0.00019 -0.00038 -0.00019 1.89270 A36 1.88126 -0.00005 0.00017 -0.00025 -0.00008 1.88117 D1 0.56281 0.00006 0.00051 0.00059 0.00109 0.56390 D2 -2.68198 0.00005 0.00226 0.00017 0.00243 -2.67955 D3 -1.64065 -0.00002 0.00015 0.00046 0.00061 -1.64004 D4 1.39775 -0.00003 0.00191 0.00004 0.00195 1.39970 D5 2.60299 0.00001 0.00016 0.00026 0.00041 2.60340 D6 -0.64180 0.00001 0.00191 -0.00016 0.00176 -0.64005 D7 -0.78673 0.00000 -0.00244 0.00036 -0.00209 -0.78882 D8 -3.02638 0.00001 -0.00214 0.00040 -0.00174 -3.02812 D9 1.21424 -0.00001 -0.00245 0.00011 -0.00234 1.21190 D10 1.36127 -0.00001 -0.00245 0.00085 -0.00160 1.35967 D11 -0.87839 -0.00000 -0.00214 0.00090 -0.00125 -0.87964 D12 -2.92095 -0.00002 -0.00246 0.00061 -0.00185 -2.92280 D13 -2.84791 0.00004 -0.00179 0.00122 -0.00057 -2.84848 D14 1.19562 0.00006 -0.00148 0.00126 -0.00022 1.19540 D15 -0.84694 0.00003 -0.00180 0.00097 -0.00082 -0.84776 D16 -3.03218 0.00002 0.00185 0.00057 0.00242 -3.02975 D17 -0.94377 -0.00000 0.00161 0.00043 0.00203 -0.94174 D18 1.13763 0.00001 0.00175 0.00064 0.00239 1.14002 D19 1.09431 0.00005 0.00223 0.00043 0.00266 1.09697 D20 -3.10047 0.00003 0.00199 0.00028 0.00228 -3.09820 D21 -1.01907 0.00005 0.00214 0.00050 0.00264 -1.01644 D22 -0.97571 -0.00001 0.00154 0.00013 0.00167 -0.97403 D23 1.11270 -0.00003 0.00129 -0.00001 0.00128 1.11398 D24 -3.08909 -0.00002 0.00144 0.00021 0.00165 -3.08745 D25 -0.04853 -0.00000 0.00140 -0.00013 0.00127 -0.04726 D26 3.06132 0.00003 0.00180 0.00071 0.00252 3.06384 D27 -3.08423 0.00000 -0.00041 0.00030 -0.00012 -3.08435 D28 0.02562 0.00003 -0.00000 0.00113 0.00113 0.02675 D29 -0.23925 -0.00007 -0.00157 -0.00097 -0.00254 -0.24179 D30 2.90973 -0.00006 -0.00259 -0.00134 -0.00392 2.90582 D31 2.93342 -0.00010 -0.00201 -0.00175 -0.00376 2.92966 D32 -0.20079 -0.00009 -0.00303 -0.00212 -0.00513 -0.20592 D33 -0.05823 0.00004 -0.00051 0.00155 0.00105 -0.05718 D34 -3.13402 0.00008 -0.00129 0.00179 0.00049 -3.13352 D35 3.07580 0.00003 0.00050 0.00194 0.00246 3.07826 D36 0.00001 0.00006 -0.00028 0.00218 0.00191 0.00192 D37 0.58094 -0.00000 0.00248 -0.00117 0.00131 0.58224 D38 2.83213 0.00012 0.00243 -0.00069 0.00174 2.83386 D39 -1.41380 0.00003 0.00277 -0.00131 0.00146 -1.41234 D40 -2.62485 -0.00004 0.00324 -0.00140 0.00184 -2.62301 D41 -0.37365 0.00009 0.00319 -0.00093 0.00227 -0.37139 D42 1.66360 -0.00001 0.00353 -0.00155 0.00199 1.66559 D43 -3.02231 -0.00003 0.00013 0.00274 0.00287 -3.01945 D44 -0.93626 -0.00003 0.00006 0.00301 0.00307 -0.93319 D45 1.17256 -0.00001 -0.00009 0.00339 0.00329 1.17585 D46 1.03094 0.00001 0.00048 0.00293 0.00341 1.03435 D47 3.11700 0.00001 0.00041 0.00320 0.00361 3.12061 D48 -1.05737 0.00003 0.00026 0.00358 0.00384 -1.05353 D49 -0.99584 0.00004 0.00016 0.00348 0.00364 -0.99219 D50 1.09022 0.00004 0.00009 0.00375 0.00384 1.09406 D51 -3.08415 0.00006 -0.00006 0.00413 0.00407 -3.08008 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.009007 0.001800 NO RMS Displacement 0.002321 0.001200 NO Predicted change in Energy=-2.907090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016093 0.036781 -0.003471 2 6 0 -0.049868 -0.021023 1.512072 3 6 0 1.068606 -0.049961 2.256252 4 6 0 2.388145 -0.085926 1.618018 5 6 0 2.498095 -0.368486 0.309662 6 6 0 1.271751 -0.725716 -0.506813 7 6 0 1.513333 -0.590979 -2.016595 8 1 0 2.334092 -1.245882 -2.332807 9 1 0 0.622074 -0.873897 -2.589291 10 1 0 1.783418 0.433264 -2.296207 11 1 0 1.069853 -1.793608 -0.304542 12 1 0 3.472515 -0.405732 -0.174840 13 1 0 3.268440 0.114212 2.224995 14 1 0 1.015112 -0.018715 3.342413 15 1 0 -1.027577 0.059260 1.984233 16 6 0 -0.062258 1.511928 -0.455105 17 1 0 -0.131873 1.599426 -1.545052 18 1 0 -0.948605 1.993554 -0.026342 19 1 0 0.817873 2.070266 -0.118119 20 1 0 -0.860818 -0.480456 -0.416883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518079 0.000000 3 C 2.494325 1.343735 0.000000 4 C 2.875920 2.441177 1.466226 0.000000 5 C 2.534291 2.838774 2.436003 1.343029 0.000000 6 C 1.552879 2.513795 2.851743 2.484063 1.515969 7 C 2.586209 3.901274 4.329862 3.772372 2.535888 8 H 3.527626 4.686858 4.908273 4.117941 2.789150 9 H 2.807670 4.242650 4.935337 4.630481 3.489817 10 H 2.921861 4.250918 4.633502 3.994547 2.818531 11 H 2.133395 2.774151 3.098059 2.889690 2.109050 12 H 3.488846 3.924393 3.437377 2.119546 1.088864 13 H 3.943326 3.396721 2.206173 1.087840 2.120125 14 H 3.492286 2.117625 1.087926 2.205283 3.393988 15 H 2.245154 1.088713 2.116579 3.438364 3.926515 16 C 1.544724 2.493969 3.327132 3.585450 3.267451 17 H 2.200051 3.461009 4.314109 4.381314 3.772184 18 H 2.181771 2.689418 3.668151 4.261697 4.191882 19 H 2.188849 2.789980 3.193097 3.182624 2.992266 20 H 1.098824 2.142332 3.324704 3.853860 3.438415 6 7 8 9 10 6 C 0.000000 7 C 1.534913 0.000000 8 H 2.175637 1.096601 0.000000 9 H 2.186494 1.096524 1.770639 0.000000 10 H 2.192480 1.095537 1.767516 1.772932 0.000000 11 H 1.105472 2.138718 2.451971 2.503288 3.071622 12 H 2.248546 2.695324 2.580442 3.764806 2.838514 13 H 3.486405 4.644220 4.847310 5.581842 4.769523 14 H 3.922021 5.412456 5.954306 6.005907 5.708643 15 H 3.479713 4.783896 5.625037 4.950682 5.134563 16 C 2.605630 3.056625 4.107770 3.273411 2.821292 17 H 2.907643 2.779736 3.846728 2.788584 2.364848 18 H 3.543341 4.086815 5.156532 4.154277 3.879528 19 H 2.859127 3.342170 4.266216 3.848782 2.890695 20 H 2.148509 2.864941 3.803168 2.659534 3.370271 11 12 13 14 15 11 H 0.000000 12 H 2.777734 0.000000 13 H 3.856438 2.463980 0.000000 14 H 4.056293 4.308095 2.518686 0.000000 15 H 3.615359 5.012848 4.303109 2.454244 0.000000 16 C 3.497272 4.031202 4.497788 4.233762 2.998742 17 H 3.807320 4.346235 5.289730 5.274587 3.953510 18 H 4.300484 5.032388 5.136528 4.387930 2.791083 19 H 3.876567 3.630553 3.914283 4.046978 3.445246 20 H 2.337622 4.340731 4.938008 4.226656 2.466670 16 17 18 19 20 16 C 0.000000 17 H 1.095667 0.000000 18 H 1.096089 1.768860 0.000000 19 H 1.095414 1.777595 1.770523 0.000000 20 H 2.146801 2.475891 2.506183 3.068134 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] 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 0.247772 0.951313 -0.412627 2 6 0 -1.260869 0.962457 -0.581274 3 6 0 -2.016367 -0.061949 -0.150645 4 6 0 -1.394074 -1.249257 0.443384 5 6 0 -0.073006 -1.454749 0.315797 6 6 0 0.778514 -0.505212 -0.503628 7 6 0 2.274678 -0.639210 -0.188195 8 1 0 2.617930 -1.661329 -0.388152 9 1 0 2.874236 0.040173 -0.805718 10 1 0 2.490723 -0.419438 0.863103 11 1 0 0.641339 -0.804351 -1.558979 12 1 0 0.400323 -2.336102 0.745681 13 1 0 -2.022894 -1.956292 0.980118 14 1 0 -3.101731 -0.015947 -0.209401 15 1 0 -1.724342 1.866149 -0.973486 16 6 0 0.613753 1.686653 0.895617 17 1 0 1.697562 1.803867 1.005640 18 1 0 0.169074 2.688443 0.905065 19 1 0 0.233599 1.143635 1.767710 20 1 0 0.701783 1.510914 -1.242166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8885856 2.0702618 1.4568866 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.0023824318 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= 144 RedAO= T EigKep= 1.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-5066/610486/Gau-12033.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000051 0.000040 -0.000509 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=56027427. 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) = -312.045717477 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000056320 0.000093696 -0.000054300 2 6 -0.000224510 0.000012608 0.000078093 3 6 0.000489938 0.000047652 -0.000103953 4 6 -0.000379028 -0.000012099 0.000291281 5 6 0.000175102 0.000037358 -0.000110609 6 6 -0.000025581 -0.000118797 -0.000001155 7 6 0.000010037 0.000013888 -0.000013230 8 1 -0.000032223 0.000013277 0.000028590 9 1 0.000057157 0.000021972 0.000026313 10 1 -0.000016528 -0.000032548 -0.000002171 11 1 0.000008235 0.000031637 -0.000013980 12 1 -0.000049563 -0.000017996 0.000021998 13 1 0.000016186 0.000012607 -0.000102332 14 1 -0.000079894 -0.000051543 -0.000044428 15 1 0.000048052 -0.000005202 -0.000040948 16 6 -0.000011588 -0.000067796 0.000011062 17 1 0.000013590 0.000001945 0.000050483 18 1 0.000042595 0.000004065 -0.000017905 19 1 -0.000032264 0.000004474 -0.000018012 20 1 0.000046607 0.000010802 0.000015203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489938 RMS 0.000105259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288142 RMS 0.000042492 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.07D-06 DEPred=-2.91D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 1.4270D+00 5.2179D-02 Trust test= 1.05D+00 RLast= 1.74D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00280 0.00332 0.00514 0.01161 0.01338 Eigenvalues --- 0.01618 0.02018 0.02641 0.02886 0.03325 Eigenvalues --- 0.04375 0.04568 0.04885 0.05370 0.05392 Eigenvalues --- 0.05534 0.05555 0.05981 0.06733 0.12733 Eigenvalues --- 0.14892 0.15848 0.15966 0.15983 0.15998 Eigenvalues --- 0.16000 0.16007 0.16013 0.16170 0.16310 Eigenvalues --- 0.16854 0.19696 0.21253 0.21989 0.27465 Eigenvalues --- 0.28841 0.29036 0.30267 0.31071 0.31795 Eigenvalues --- 0.31886 0.32105 0.32129 0.32187 0.32245 Eigenvalues --- 0.32529 0.32962 0.33232 0.33261 0.33285 Eigenvalues --- 0.35718 0.39622 0.53754 0.58213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.06265599D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15519 -0.09477 -0.06164 0.00122 Iteration 1 RMS(Cart)= 0.00056937 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86875 0.00002 0.00011 0.00005 0.00015 2.86890 R2 2.93452 0.00004 -0.00001 0.00016 0.00015 2.93467 R3 2.91910 -0.00007 -0.00020 -0.00021 -0.00041 2.91869 R4 2.07648 -0.00005 0.00006 -0.00015 -0.00009 2.07638 R5 2.53929 0.00012 -0.00002 0.00024 0.00022 2.53951 R6 2.05737 -0.00006 0.00004 -0.00020 -0.00015 2.05721 R7 2.77077 -0.00029 -0.00026 -0.00080 -0.00106 2.76971 R8 2.05588 -0.00004 0.00005 -0.00013 -0.00008 2.05581 R9 2.53796 0.00006 0.00001 0.00011 0.00012 2.53808 R10 2.05572 -0.00004 0.00006 -0.00013 -0.00007 2.05565 R11 2.86477 0.00001 0.00015 -0.00004 0.00011 2.86487 R12 2.05765 -0.00005 0.00002 -0.00016 -0.00013 2.05752 R13 2.90057 -0.00003 -0.00006 -0.00011 -0.00017 2.90040 R14 2.08904 -0.00003 0.00001 -0.00010 -0.00009 2.08895 R15 2.07227 -0.00004 0.00003 -0.00012 -0.00008 2.07219 R16 2.07213 -0.00006 0.00007 -0.00022 -0.00015 2.07198 R17 2.07027 -0.00003 0.00005 -0.00009 -0.00004 2.07022 R18 2.07051 -0.00005 0.00007 -0.00017 -0.00010 2.07041 R19 2.07131 -0.00004 0.00005 -0.00011 -0.00006 2.07124 R20 2.07003 -0.00003 0.00001 -0.00007 -0.00005 2.06998 A1 1.91774 -0.00001 -0.00017 -0.00004 -0.00021 1.91753 A2 1.90291 0.00000 0.00031 -0.00007 0.00025 1.90316 A3 1.89970 0.00000 -0.00029 0.00012 -0.00017 1.89953 A4 1.99890 0.00001 -0.00004 0.00001 -0.00004 1.99887 A5 1.86734 -0.00001 0.00008 -0.00015 -0.00007 1.86727 A6 1.87448 0.00000 0.00009 0.00015 0.00024 1.87472 A7 2.11477 -0.00006 0.00004 -0.00030 -0.00027 2.11450 A8 2.05915 0.00002 0.00004 0.00005 0.00009 2.05925 A9 2.10470 0.00004 -0.00004 0.00027 0.00023 2.10494 A10 2.10429 0.00005 -0.00006 0.00023 0.00016 2.10446 A11 2.10757 -0.00011 0.00005 -0.00071 -0.00067 2.10691 A12 2.07093 0.00005 0.00002 0.00051 0.00053 2.07145 A13 2.09774 0.00005 -0.00002 0.00020 0.00018 2.09792 A14 2.07244 0.00007 -0.00008 0.00064 0.00056 2.07300 A15 2.11299 -0.00012 0.00011 -0.00085 -0.00074 2.11225 A16 2.10369 -0.00004 -0.00002 -0.00026 -0.00027 2.10342 A17 2.11056 0.00003 -0.00002 0.00017 0.00015 2.11071 A18 2.06715 0.00001 0.00007 0.00004 0.00011 2.06725 A19 1.94318 -0.00000 -0.00017 -0.00006 -0.00023 1.94295 A20 1.98558 0.00002 0.00008 0.00001 0.00009 1.98567 A21 1.84143 0.00000 0.00002 0.00026 0.00028 1.84171 A22 1.96249 -0.00003 -0.00010 -0.00034 -0.00043 1.96206 A23 1.85129 0.00001 0.00006 0.00015 0.00021 1.85150 A24 1.86870 -0.00000 0.00013 0.00004 0.00017 1.86888 A25 1.92731 -0.00003 0.00014 -0.00026 -0.00012 1.92719 A26 1.94245 0.00001 0.00016 0.00000 0.00016 1.94261 A27 1.95187 0.00002 -0.00009 0.00019 0.00010 1.95197 A28 1.87932 0.00000 -0.00008 0.00001 -0.00008 1.87925 A29 1.87573 0.00001 -0.00010 0.00013 0.00003 1.87577 A30 1.88421 -0.00001 -0.00004 -0.00007 -0.00011 1.88410 A31 1.95016 -0.00000 0.00002 -0.00002 -0.00000 1.95016 A32 1.92438 0.00002 0.00010 0.00018 0.00028 1.92466 A33 1.93483 0.00003 0.00004 0.00016 0.00020 1.93504 A34 1.87828 -0.00001 -0.00014 0.00001 -0.00013 1.87815 A35 1.89270 -0.00002 -0.00005 -0.00015 -0.00020 1.89250 A36 1.88117 -0.00003 0.00001 -0.00019 -0.00018 1.88099 D1 0.56390 0.00001 0.00018 0.00017 0.00034 0.56424 D2 -2.67955 0.00001 0.00065 0.00037 0.00102 -2.67853 D3 -1.64004 0.00000 0.00013 0.00024 0.00037 -1.63967 D4 1.39970 0.00001 0.00060 0.00044 0.00105 1.40075 D5 2.60340 -0.00001 0.00001 0.00003 0.00004 2.60344 D6 -0.64005 -0.00000 0.00048 0.00023 0.00072 -0.63933 D7 -0.78882 -0.00002 -0.00042 -0.00037 -0.00080 -0.78961 D8 -3.02812 0.00001 -0.00021 0.00014 -0.00007 -3.02819 D9 1.21190 -0.00000 -0.00043 -0.00008 -0.00051 1.21139 D10 1.35967 -0.00001 -0.00017 -0.00049 -0.00067 1.35901 D11 -0.87964 0.00001 0.00004 0.00002 0.00006 -0.87957 D12 -2.92280 0.00000 -0.00018 -0.00020 -0.00038 -2.92318 D13 -2.84848 -0.00001 -0.00003 -0.00040 -0.00044 -2.84892 D14 1.19540 0.00002 0.00018 0.00011 0.00029 1.19569 D15 -0.84776 0.00001 -0.00004 -0.00011 -0.00015 -0.84791 D16 -3.02975 -0.00001 -0.00021 -0.00017 -0.00038 -3.03013 D17 -0.94174 -0.00000 -0.00030 -0.00005 -0.00035 -0.94209 D18 1.14002 -0.00000 -0.00019 -0.00007 -0.00026 1.13976 D19 1.09697 -0.00000 -0.00020 -0.00006 -0.00026 1.09671 D20 -3.09820 0.00000 -0.00029 0.00006 -0.00024 -3.09843 D21 -1.01644 0.00000 -0.00018 0.00004 -0.00015 -1.01658 D22 -0.97403 0.00000 -0.00033 0.00002 -0.00032 -0.97435 D23 1.11398 0.00001 -0.00043 0.00014 -0.00029 1.11369 D24 -3.08745 0.00000 -0.00032 0.00012 -0.00020 -3.08765 D25 -0.04726 -0.00000 0.00041 -0.00012 0.00030 -0.04696 D26 3.06384 0.00002 0.00072 0.00065 0.00136 3.06521 D27 -3.08435 -0.00000 -0.00008 -0.00032 -0.00039 -3.08475 D28 0.02675 0.00002 0.00023 0.00045 0.00067 0.02743 D29 -0.24179 -0.00001 -0.00071 0.00021 -0.00050 -0.24229 D30 2.90582 -0.00001 -0.00129 0.00019 -0.00110 2.90472 D31 2.92966 -0.00003 -0.00101 -0.00052 -0.00152 2.92814 D32 -0.20592 -0.00003 -0.00159 -0.00053 -0.00212 -0.20804 D33 -0.05718 0.00000 0.00035 -0.00040 -0.00005 -0.05724 D34 -3.13352 0.00001 -0.00023 0.00052 0.00029 -3.13323 D35 3.07826 0.00001 0.00094 -0.00038 0.00056 3.07882 D36 0.00192 0.00002 0.00037 0.00054 0.00091 0.00283 D37 0.58224 0.00001 0.00024 0.00045 0.00069 0.58293 D38 2.83386 0.00001 0.00012 0.00013 0.00025 2.83411 D39 -1.41234 0.00000 0.00027 0.00009 0.00036 -1.41199 D40 -2.62301 0.00000 0.00080 -0.00044 0.00035 -2.62265 D41 -0.37139 0.00000 0.00068 -0.00077 -0.00008 -0.37147 D42 1.66559 -0.00001 0.00083 -0.00081 0.00002 1.66561 D43 -3.01945 -0.00000 0.00029 -0.00043 -0.00015 -3.01960 D44 -0.93319 -0.00001 0.00038 -0.00059 -0.00022 -0.93341 D45 1.17585 -0.00001 0.00038 -0.00055 -0.00017 1.17567 D46 1.03435 0.00001 0.00054 -0.00006 0.00048 1.03484 D47 3.12061 0.00000 0.00063 -0.00022 0.00041 3.12102 D48 -1.05353 0.00000 0.00063 -0.00018 0.00045 -1.05308 D49 -0.99219 0.00001 0.00044 -0.00008 0.00036 -0.99183 D50 1.09406 0.00000 0.00053 -0.00024 0.00029 1.09436 D51 -3.08008 0.00000 0.00053 -0.00020 0.00033 -3.07975 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003038 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-5.306062D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015913 0.037044 -0.003419 2 6 0 -0.049977 -0.021060 1.512196 3 6 0 1.068832 -0.050110 2.256080 4 6 0 2.387779 -0.085523 1.617881 5 6 0 2.497885 -0.368042 0.309464 6 6 0 1.271442 -0.725861 -0.506709 7 6 0 1.513293 -0.591226 -2.016366 8 1 0 2.333971 -1.246301 -2.332279 9 1 0 0.622255 -0.874016 -2.589319 10 1 0 1.783586 0.432912 -2.296066 11 1 0 1.069679 -1.793683 -0.304205 12 1 0 3.472215 -0.405144 -0.175071 13 1 0 3.268372 0.115455 2.224083 14 1 0 1.014906 -0.020323 3.342220 15 1 0 -1.027614 0.058444 1.984449 16 6 0 -0.061926 1.511996 -0.455036 17 1 0 -0.131174 1.599489 -1.544955 18 1 0 -0.948173 1.994102 -0.026692 19 1 0 0.818187 2.070268 -0.117985 20 1 0 -0.861047 -0.480111 -0.416695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518159 0.000000 3 C 2.494308 1.343853 0.000000 4 C 2.875654 2.440897 1.465665 0.000000 5 C 2.534201 2.838760 2.435690 1.343092 0.000000 6 C 1.552959 2.513737 2.851438 2.483974 1.516026 7 C 2.586277 3.901238 4.329451 3.772031 2.535491 8 H 3.527599 4.686621 4.907595 4.117532 2.788730 9 H 2.807946 4.242860 4.935195 4.630263 3.489547 10 H 2.921919 4.250988 4.633165 3.994097 2.817896 11 H 2.133648 2.774010 3.097597 2.889570 2.109221 12 H 3.488699 3.924312 3.436975 2.119632 1.088793 13 H 3.942893 3.396596 2.205995 1.087804 2.119714 14 H 3.492074 2.117301 1.087886 2.205080 3.393780 15 H 2.245223 1.088631 2.116755 3.438024 3.926399 16 C 1.544506 2.494074 3.327001 3.584704 3.266746 17 H 2.199819 3.461062 4.313822 4.380403 3.771206 18 H 2.181760 2.689946 3.668536 4.261225 4.191424 19 H 2.188783 2.790135 3.192962 3.181869 2.991564 20 H 1.098774 2.142238 3.324614 3.853579 3.438355 6 7 8 9 10 6 C 0.000000 7 C 1.534823 0.000000 8 H 2.175438 1.096556 0.000000 9 H 2.186472 1.096447 1.770491 0.000000 10 H 2.192452 1.095514 1.767482 1.772779 0.000000 11 H 1.105422 2.138736 2.451764 2.503542 3.071628 12 H 2.248609 2.694878 2.580056 3.764400 2.837679 13 H 3.486082 4.643394 4.846434 5.581204 4.768346 14 H 3.921461 5.411910 5.953394 6.005508 5.708464 15 H 3.479463 4.783806 5.624656 4.950849 5.134771 16 C 2.605484 3.056569 4.107623 3.273579 2.821299 17 H 2.907326 2.779521 3.846471 2.788652 2.364609 18 H 3.543347 4.086751 5.156395 4.154443 3.879416 19 H 2.859176 3.342241 4.266185 3.848986 2.890842 20 H 2.148489 2.865098 3.803242 2.660008 3.370419 11 12 13 14 15 11 H 0.000000 12 H 2.777930 0.000000 13 H 3.856333 2.463436 0.000000 14 H 4.055147 4.307876 2.519281 0.000000 15 H 3.614823 5.012674 4.303042 2.453902 0.000000 16 C 3.497254 4.030379 4.496542 4.233996 2.999409 17 H 3.807246 4.345060 5.288187 5.274635 3.954127 18 H 4.300703 5.031721 5.135616 4.388753 2.792449 19 H 3.876602 3.629709 3.912798 4.047504 3.445961 20 H 2.337911 4.340640 4.937663 4.226115 2.466431 16 17 18 19 20 16 C 0.000000 17 H 1.095616 0.000000 18 H 1.096055 1.768708 0.000000 19 H 1.095386 1.777403 1.770356 0.000000 20 H 2.146754 2.475969 2.506276 3.068141 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] 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 0.247521 0.951580 -0.412471 2 6 0 -1.261180 0.962230 -0.581341 3 6 0 -2.016171 -0.062682 -0.150665 4 6 0 -1.393695 -1.249108 0.443549 5 6 0 -0.072531 -1.454453 0.316052 6 6 0 0.778526 -0.504904 -0.503944 7 6 0 2.274597 -0.638902 -0.188510 8 1 0 2.617764 -1.660955 -0.388707 9 1 0 2.874260 0.040481 -0.805793 10 1 0 2.490702 -0.419347 0.862796 11 1 0 0.641160 -0.804134 -1.559193 12 1 0 0.401004 -2.335579 0.745995 13 1 0 -2.021647 -1.956163 0.981198 14 1 0 -3.101433 -0.017160 -0.210903 15 1 0 -1.724884 1.865428 -0.974191 16 6 0 0.613359 1.686411 0.895843 17 1 0 1.697114 1.803507 1.006015 18 1 0 0.168870 2.688243 0.905820 19 1 0 0.233262 1.143279 1.767854 20 1 0 0.701271 1.511373 -1.241957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8889061 2.0703671 1.4571946 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.0205994846 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= 144 RedAO= T EigKep= 1.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-5066/610486/Gau-12033.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000022 -0.000101 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=56027427. 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) = -312.045718008 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 -0.000014108 -0.000007333 0.000011134 2 6 -0.000068311 -0.000013272 0.000018400 3 6 0.000058085 0.000007367 0.000000299 4 6 -0.000033289 0.000012803 0.000066820 5 6 0.000041753 -0.000022031 -0.000035489 6 6 0.000027643 -0.000006955 0.000015180 7 6 -0.000000496 0.000003726 -0.000044308 8 1 -0.000004968 0.000002174 0.000013388 9 1 0.000007751 0.000003848 0.000004241 10 1 -0.000006237 -0.000017630 0.000005129 11 1 -0.000009031 0.000016634 -0.000003993 12 1 -0.000013885 0.000000676 0.000006341 13 1 0.000008289 -0.000002354 -0.000023753 14 1 -0.000023362 -0.000001407 -0.000007246 15 1 0.000015173 0.000002656 -0.000007549 16 6 -0.000016890 0.000020600 -0.000021803 17 1 0.000006662 0.000000316 0.000010935 18 1 0.000014463 -0.000007130 0.000002295 19 1 -0.000006153 -0.000003036 -0.000001600 20 1 0.000016909 0.000010348 -0.000008420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068311 RMS 0.000020888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036696 RMS 0.000009519 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.31D-07 DEPred=-5.31D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.86D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00282 0.00337 0.00508 0.01179 0.01356 Eigenvalues --- 0.01643 0.02022 0.02653 0.02889 0.03435 Eigenvalues --- 0.04373 0.04572 0.04954 0.05368 0.05392 Eigenvalues --- 0.05536 0.05568 0.05991 0.06747 0.12782 Eigenvalues --- 0.13610 0.15847 0.15961 0.15996 0.15999 Eigenvalues --- 0.16002 0.16003 0.16056 0.16121 0.16288 Eigenvalues --- 0.16849 0.19743 0.21168 0.21997 0.27595 Eigenvalues --- 0.28908 0.29124 0.30271 0.31079 0.31798 Eigenvalues --- 0.31870 0.32106 0.32126 0.32184 0.32260 Eigenvalues --- 0.32369 0.32750 0.33200 0.33261 0.33278 Eigenvalues --- 0.33730 0.38863 0.53785 0.57296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-6.36667598D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03631 -0.03965 -0.00808 0.01584 -0.00442 Iteration 1 RMS(Cart)= 0.00019269 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86890 0.00001 -0.00001 0.00005 0.00004 2.86894 R2 2.93467 0.00002 0.00002 0.00002 0.00005 2.93471 R3 2.91869 0.00001 0.00001 0.00001 0.00002 2.91872 R4 2.07638 -0.00002 -0.00000 -0.00004 -0.00004 2.07634 R5 2.53951 0.00003 -0.00000 0.00007 0.00006 2.53958 R6 2.05721 -0.00002 -0.00000 -0.00005 -0.00005 2.05716 R7 2.76971 -0.00001 0.00003 -0.00011 -0.00008 2.76963 R8 2.05581 -0.00001 -0.00001 -0.00001 -0.00001 2.05579 R9 2.53808 0.00004 -0.00001 0.00009 0.00008 2.53815 R10 2.05565 -0.00001 -0.00001 -0.00001 -0.00001 2.05564 R11 2.86487 0.00001 -0.00002 0.00003 0.00001 2.86489 R12 2.05752 -0.00001 -0.00000 -0.00004 -0.00004 2.05748 R13 2.90040 0.00002 -0.00001 0.00008 0.00007 2.90046 R14 2.08895 -0.00002 -0.00000 -0.00005 -0.00005 2.08890 R15 2.07219 -0.00001 -0.00000 -0.00003 -0.00003 2.07217 R16 2.07198 -0.00001 -0.00001 -0.00001 -0.00002 2.07196 R17 2.07022 -0.00002 -0.00000 -0.00005 -0.00005 2.07017 R18 2.07041 -0.00001 -0.00001 -0.00002 -0.00003 2.07038 R19 2.07124 -0.00001 -0.00000 -0.00003 -0.00004 2.07121 R20 2.06998 -0.00001 0.00000 -0.00002 -0.00002 2.06996 A1 1.91753 0.00000 -0.00003 -0.00000 -0.00003 1.91750 A2 1.90316 -0.00000 -0.00003 0.00005 0.00003 1.90318 A3 1.89953 0.00000 0.00000 0.00008 0.00008 1.89961 A4 1.99887 0.00001 0.00004 0.00001 0.00006 1.99892 A5 1.86727 -0.00001 -0.00000 -0.00008 -0.00008 1.86719 A6 1.87472 -0.00000 0.00001 -0.00006 -0.00005 1.87467 A7 2.11450 -0.00001 -0.00001 -0.00010 -0.00011 2.11439 A8 2.05925 0.00001 0.00000 0.00005 0.00006 2.05930 A9 2.10494 0.00000 0.00002 0.00002 0.00003 2.10497 A10 2.10446 0.00001 0.00000 0.00005 0.00006 2.10451 A11 2.10691 -0.00003 0.00000 -0.00019 -0.00019 2.10672 A12 2.07145 0.00002 -0.00001 0.00014 0.00014 2.07159 A13 2.09792 0.00000 -0.00001 0.00004 0.00003 2.09795 A14 2.07300 0.00003 0.00001 0.00018 0.00018 2.07319 A15 2.11225 -0.00003 0.00000 -0.00021 -0.00021 2.11204 A16 2.10342 -0.00001 -0.00002 -0.00003 -0.00006 2.10336 A17 2.11071 0.00000 0.00001 0.00003 0.00004 2.11075 A18 2.06725 0.00000 0.00001 0.00002 0.00003 2.06728 A19 1.94295 0.00000 -0.00001 0.00003 0.00002 1.94297 A20 1.98567 -0.00000 0.00002 0.00001 0.00004 1.98571 A21 1.84171 -0.00001 0.00000 -0.00015 -0.00014 1.84157 A22 1.96206 0.00000 -0.00002 0.00013 0.00012 1.96217 A23 1.85150 0.00000 0.00001 0.00001 0.00002 1.85152 A24 1.86888 -0.00000 -0.00000 -0.00007 -0.00007 1.86880 A25 1.92719 -0.00001 -0.00001 -0.00008 -0.00010 1.92710 A26 1.94261 0.00000 -0.00003 0.00005 0.00002 1.94263 A27 1.95197 0.00000 0.00002 -0.00000 0.00002 1.95199 A28 1.87925 0.00001 0.00001 0.00002 0.00003 1.87928 A29 1.87577 0.00001 0.00001 0.00003 0.00004 1.87581 A30 1.88410 -0.00000 0.00001 -0.00001 -0.00001 1.88409 A31 1.95016 0.00000 -0.00001 0.00006 0.00004 1.95020 A32 1.92466 -0.00001 -0.00000 -0.00004 -0.00004 1.92462 A33 1.93504 0.00000 0.00001 -0.00002 -0.00001 1.93503 A34 1.87815 0.00001 0.00001 0.00006 0.00007 1.87822 A35 1.89250 -0.00000 0.00000 -0.00002 -0.00001 1.89249 A36 1.88099 -0.00000 -0.00000 -0.00004 -0.00005 1.88095 D1 0.56424 0.00000 0.00003 0.00028 0.00031 0.56455 D2 -2.67853 0.00000 0.00008 -0.00004 0.00004 -2.67848 D3 -1.63967 -0.00000 0.00001 0.00023 0.00024 -1.63943 D4 1.40075 -0.00001 0.00007 -0.00009 -0.00002 1.40072 D5 2.60344 0.00000 0.00001 0.00023 0.00024 2.60368 D6 -0.63933 -0.00000 0.00007 -0.00009 -0.00002 -0.63935 D7 -0.78961 -0.00000 -0.00011 -0.00004 -0.00015 -0.78976 D8 -3.02819 -0.00001 -0.00010 -0.00026 -0.00036 -3.02855 D9 1.21139 -0.00000 -0.00011 -0.00009 -0.00019 1.21120 D10 1.35901 0.00000 -0.00013 0.00004 -0.00010 1.35891 D11 -0.87957 -0.00001 -0.00012 -0.00018 -0.00030 -0.87988 D12 -2.92318 0.00000 -0.00013 -0.00001 -0.00014 -2.92332 D13 -2.84892 -0.00000 -0.00010 -0.00009 -0.00018 -2.84910 D14 1.19569 -0.00001 -0.00009 -0.00031 -0.00039 1.19530 D15 -0.84791 -0.00000 -0.00009 -0.00014 -0.00023 -0.84814 D16 -3.03013 0.00000 0.00015 -0.00001 0.00014 -3.02999 D17 -0.94209 0.00001 0.00014 0.00007 0.00022 -0.94187 D18 1.13976 0.00000 0.00014 -0.00002 0.00013 1.13989 D19 1.09671 -0.00000 0.00017 -0.00006 0.00011 1.09683 D20 -3.09843 -0.00000 0.00017 0.00003 0.00020 -3.09823 D21 -1.01658 -0.00001 0.00017 -0.00006 0.00011 -1.01648 D22 -0.97435 0.00000 0.00014 0.00008 0.00022 -0.97413 D23 1.11369 0.00001 0.00014 0.00017 0.00030 1.11399 D24 -3.08765 0.00000 0.00014 0.00008 0.00021 -3.08743 D25 -0.04696 -0.00001 0.00003 -0.00029 -0.00026 -0.04723 D26 3.06521 -0.00000 0.00007 -0.00018 -0.00011 3.06509 D27 -3.08475 -0.00000 -0.00002 0.00003 0.00001 -3.08473 D28 0.02743 0.00000 0.00001 0.00015 0.00016 0.02758 D29 -0.24229 0.00000 -0.00003 0.00001 -0.00002 -0.24230 D30 2.90472 0.00000 -0.00003 0.00002 -0.00002 2.90470 D31 2.92814 -0.00000 -0.00006 -0.00009 -0.00016 2.92798 D32 -0.20804 -0.00000 -0.00007 -0.00009 -0.00016 -0.20820 D33 -0.05724 0.00001 -0.00006 0.00027 0.00021 -0.05702 D34 -3.13323 0.00000 0.00000 0.00001 0.00001 -3.13322 D35 3.07882 0.00001 -0.00005 0.00027 0.00021 3.07903 D36 0.00283 0.00000 0.00000 0.00001 0.00001 0.00284 D37 0.58293 -0.00001 0.00012 -0.00025 -0.00013 0.58280 D38 2.83411 -0.00000 0.00013 -0.00010 0.00003 2.83415 D39 -1.41199 -0.00000 0.00012 -0.00010 0.00002 -1.41197 D40 -2.62265 -0.00000 0.00007 -0.00000 0.00007 -2.62259 D41 -0.37147 0.00000 0.00008 0.00016 0.00023 -0.37124 D42 1.66561 0.00000 0.00007 0.00015 0.00022 1.66583 D43 -3.01960 0.00001 0.00002 -0.00002 -0.00000 -3.01960 D44 -0.93341 0.00001 -0.00000 -0.00001 -0.00002 -0.93342 D45 1.17567 0.00001 -0.00000 -0.00000 -0.00000 1.17567 D46 1.03484 -0.00000 0.00003 -0.00019 -0.00016 1.03467 D47 3.12102 -0.00000 0.00001 -0.00019 -0.00018 3.12085 D48 -1.05308 -0.00000 0.00001 -0.00017 -0.00016 -1.05324 D49 -0.99183 -0.00000 0.00003 -0.00023 -0.00021 -0.99204 D50 1.09436 -0.00001 0.00001 -0.00023 -0.00022 1.09414 D51 -3.07975 -0.00000 0.00001 -0.00022 -0.00021 -3.07995 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000641 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-3.181534D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5182 -DE/DX = 0.0 ! ! R2 R(1,6) 1.553 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5445 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3439 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0886 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4657 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3431 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.516 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5348 -DE/DX = 0.0 ! ! R14 R(6,11) 1.1054 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0966 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0964 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0955 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0956 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0961 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8664 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.0428 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.8349 -DE/DX = 0.0 ! ! A4 A(6,1,16) 114.5267 -DE/DX = 0.0 ! ! A5 A(6,1,20) 106.9867 -DE/DX = 0.0 ! ! A6 A(16,1,20) 107.4136 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1522 -DE/DX = 0.0 ! ! A8 A(1,2,15) 117.9862 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.6041 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5765 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.7169 -DE/DX = 0.0 ! ! A12 A(4,3,14) 118.6856 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2018 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.7744 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.0231 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5169 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.9347 -DE/DX = 0.0 ! ! A18 A(6,5,12) 118.4448 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.3227 -DE/DX = 0.0 ! ! A20 A(1,6,7) 113.7705 -DE/DX = 0.0 ! ! A21 A(1,6,11) 105.5224 -DE/DX = 0.0 ! ! A22 A(5,6,7) 112.4177 -DE/DX = 0.0 ! ! A23 A(5,6,11) 106.083 -DE/DX = 0.0 ! ! A24 A(7,6,11) 107.0787 -DE/DX = 0.0 ! ! A25 A(6,7,8) 110.4201 -DE/DX = 0.0 ! ! A26 A(6,7,9) 111.3034 -DE/DX = 0.0 ! ! A27 A(6,7,10) 111.8397 -DE/DX = 0.0 ! ! A28 A(8,7,9) 107.673 -DE/DX = 0.0 ! ! A29 A(8,7,10) 107.4734 -DE/DX = 0.0 ! ! A30 A(9,7,10) 107.9508 -DE/DX = 0.0 ! ! A31 A(1,16,17) 111.7359 -DE/DX = 0.0 ! ! A32 A(1,16,18) 110.2749 -DE/DX = 0.0 ! ! A33 A(1,16,19) 110.8696 -DE/DX = 0.0 ! ! A34 A(17,16,18) 107.6103 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.4323 -DE/DX = 0.0 ! ! A36 A(18,16,19) 107.7729 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.3285 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -153.4683 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -93.9462 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 80.2569 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 149.1662 -DE/DX = 0.0 ! ! D6 D(20,1,2,15) -36.6307 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -45.2415 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -173.5026 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 69.4076 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) 77.8653 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) -50.3958 -DE/DX = 0.0 ! ! D12 D(16,1,6,11) -167.4856 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -163.2309 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 68.508 -DE/DX = 0.0 ! ! D15 D(20,1,6,11) -48.5818 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) -173.6137 -DE/DX = 0.0 ! ! D17 D(2,1,16,18) -53.9779 -DE/DX = 0.0 ! ! D18 D(2,1,16,19) 65.3032 -DE/DX = 0.0 ! ! D19 D(6,1,16,17) 62.8371 -DE/DX = 0.0 ! ! D20 D(6,1,16,18) -177.527 -DE/DX = 0.0 ! ! D21 D(6,1,16,19) -58.246 -DE/DX = 0.0 ! ! D22 D(20,1,16,17) -55.8262 -DE/DX = 0.0 ! ! D23 D(20,1,16,18) 63.8096 -DE/DX = 0.0 ! ! D24 D(20,1,16,19) -176.9093 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -2.6909 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) 175.6235 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) -176.7429 -DE/DX = 0.0 ! ! D28 D(15,2,3,14) 1.5714 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -13.882 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 166.4282 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 167.7699 -DE/DX = 0.0 ! ! D32 D(14,3,4,13) -11.9199 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) -3.2794 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) -179.5208 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.4033 -DE/DX = 0.0 ! ! D36 D(13,4,5,12) 0.1619 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 33.3996 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 162.3828 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -80.9009 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -150.2669 -DE/DX = 0.0 ! ! D41 D(12,5,6,7) -21.2837 -DE/DX = 0.0 ! ! D42 D(12,5,6,11) 95.4326 -DE/DX = 0.0 ! ! D43 D(1,6,7,8) -173.0102 -DE/DX = 0.0 ! ! D44 D(1,6,7,9) -53.4804 -DE/DX = 0.0 ! ! D45 D(1,6,7,10) 67.3611 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 59.2917 -DE/DX = 0.0 ! ! D47 D(5,6,7,9) 178.8215 -DE/DX = 0.0 ! ! D48 D(5,6,7,10) -60.337 -DE/DX = 0.0 ! ! D49 D(11,6,7,8) -56.8278 -DE/DX = 0.0 ! ! D50 D(11,6,7,9) 62.7019 -DE/DX = 0.0 ! ! D51 D(11,6,7,10) -176.4565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015913 0.037044 -0.003419 2 6 0 -0.049977 -0.021060 1.512196 3 6 0 1.068832 -0.050110 2.256080 4 6 0 2.387779 -0.085523 1.617881 5 6 0 2.497885 -0.368042 0.309464 6 6 0 1.271442 -0.725861 -0.506709 7 6 0 1.513293 -0.591226 -2.016366 8 1 0 2.333971 -1.246301 -2.332279 9 1 0 0.622255 -0.874016 -2.589319 10 1 0 1.783586 0.432912 -2.296066 11 1 0 1.069679 -1.793683 -0.304205 12 1 0 3.472215 -0.405144 -0.175071 13 1 0 3.268372 0.115455 2.224083 14 1 0 1.014906 -0.020323 3.342220 15 1 0 -1.027614 0.058444 1.984449 16 6 0 -0.061926 1.511996 -0.455036 17 1 0 -0.131174 1.599489 -1.544955 18 1 0 -0.948173 1.994102 -0.026692 19 1 0 0.818187 2.070268 -0.117985 20 1 0 -0.861047 -0.480111 -0.416695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518159 0.000000 3 C 2.494308 1.343853 0.000000 4 C 2.875654 2.440897 1.465665 0.000000 5 C 2.534201 2.838760 2.435690 1.343092 0.000000 6 C 1.552959 2.513737 2.851438 2.483974 1.516026 7 C 2.586277 3.901238 4.329451 3.772031 2.535491 8 H 3.527599 4.686621 4.907595 4.117532 2.788730 9 H 2.807946 4.242860 4.935195 4.630263 3.489547 10 H 2.921919 4.250988 4.633165 3.994097 2.817896 11 H 2.133648 2.774010 3.097597 2.889570 2.109221 12 H 3.488699 3.924312 3.436975 2.119632 1.088793 13 H 3.942893 3.396596 2.205995 1.087804 2.119714 14 H 3.492074 2.117301 1.087886 2.205080 3.393780 15 H 2.245223 1.088631 2.116755 3.438024 3.926399 16 C 1.544506 2.494074 3.327001 3.584704 3.266746 17 H 2.199819 3.461062 4.313822 4.380403 3.771206 18 H 2.181760 2.689946 3.668536 4.261225 4.191424 19 H 2.188783 2.790135 3.192962 3.181869 2.991564 20 H 1.098774 2.142238 3.324614 3.853579 3.438355 6 7 8 9 10 6 C 0.000000 7 C 1.534823 0.000000 8 H 2.175438 1.096556 0.000000 9 H 2.186472 1.096447 1.770491 0.000000 10 H 2.192452 1.095514 1.767482 1.772779 0.000000 11 H 1.105422 2.138736 2.451764 2.503542 3.071628 12 H 2.248609 2.694878 2.580056 3.764400 2.837679 13 H 3.486082 4.643394 4.846434 5.581204 4.768346 14 H 3.921461 5.411910 5.953394 6.005508 5.708464 15 H 3.479463 4.783806 5.624656 4.950849 5.134771 16 C 2.605484 3.056569 4.107623 3.273579 2.821299 17 H 2.907326 2.779521 3.846471 2.788652 2.364609 18 H 3.543347 4.086751 5.156395 4.154443 3.879416 19 H 2.859176 3.342241 4.266185 3.848986 2.890842 20 H 2.148489 2.865098 3.803242 2.660008 3.370419 11 12 13 14 15 11 H 0.000000 12 H 2.777930 0.000000 13 H 3.856333 2.463436 0.000000 14 H 4.055147 4.307876 2.519281 0.000000 15 H 3.614823 5.012674 4.303042 2.453902 0.000000 16 C 3.497254 4.030379 4.496542 4.233996 2.999409 17 H 3.807246 4.345060 5.288187 5.274635 3.954127 18 H 4.300703 5.031721 5.135616 4.388753 2.792449 19 H 3.876602 3.629709 3.912798 4.047504 3.445961 20 H 2.337911 4.340640 4.937663 4.226115 2.466431 16 17 18 19 20 16 C 0.000000 17 H 1.095616 0.000000 18 H 1.096055 1.768708 0.000000 19 H 1.095386 1.777403 1.770356 0.000000 20 H 2.146754 2.475969 2.506276 3.068141 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] 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 0.247521 0.951580 -0.412471 2 6 0 -1.261180 0.962230 -0.581341 3 6 0 -2.016171 -0.062682 -0.150665 4 6 0 -1.393695 -1.249108 0.443549 5 6 0 -0.072531 -1.454453 0.316052 6 6 0 0.778526 -0.504904 -0.503944 7 6 0 2.274597 -0.638902 -0.188510 8 1 0 2.617764 -1.660955 -0.388707 9 1 0 2.874260 0.040481 -0.805793 10 1 0 2.490702 -0.419347 0.862796 11 1 0 0.641160 -0.804134 -1.559193 12 1 0 0.401004 -2.335579 0.745995 13 1 0 -2.021647 -1.956163 0.981198 14 1 0 -3.101433 -0.017160 -0.210903 15 1 0 -1.724884 1.865428 -0.974191 16 6 0 0.613359 1.686411 0.895843 17 1 0 1.697114 1.803507 1.006015 18 1 0 0.168870 2.688243 0.905820 19 1 0 0.233262 1.143279 1.767854 20 1 0 0.701271 1.511373 -1.241957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8889061 2.0703671 1.4571946 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18878 -10.18836 -10.17980 -10.17893 -10.17872 Alpha occ. eigenvalues -- -10.17792 -10.17370 -10.16980 -0.83939 -0.76152 Alpha occ. eigenvalues -- -0.75009 -0.69155 -0.64985 -0.58020 -0.57375 Alpha occ. eigenvalues -- -0.49631 -0.47771 -0.44475 -0.44227 -0.41449 Alpha occ. eigenvalues -- -0.39845 -0.38699 -0.37808 -0.36771 -0.35396 Alpha occ. eigenvalues -- -0.33296 -0.31448 -0.30125 -0.29676 -0.20584 Alpha virt. eigenvalues -- -0.01813 0.08786 0.09254 0.11679 0.13418 Alpha virt. eigenvalues -- 0.14226 0.15392 0.16477 0.17578 0.17955 Alpha virt. eigenvalues -- 0.18409 0.19392 0.19942 0.20519 0.22119 Alpha virt. eigenvalues -- 0.24790 0.26501 0.28076 0.29056 0.34535 Alpha virt. eigenvalues -- 0.41950 0.47140 0.49510 0.50547 0.52302 Alpha virt. eigenvalues -- 0.53770 0.57150 0.58357 0.59073 0.61250 Alpha virt. eigenvalues -- 0.62228 0.63423 0.65323 0.66606 0.67471 Alpha virt. eigenvalues -- 0.69698 0.70246 0.74770 0.76870 0.79498 Alpha virt. eigenvalues -- 0.80793 0.83971 0.84909 0.87294 0.88087 Alpha virt. eigenvalues -- 0.89272 0.89443 0.90380 0.91643 0.92515 Alpha virt. eigenvalues -- 0.93711 0.95822 0.96916 0.97819 1.00749 Alpha virt. eigenvalues -- 1.02717 1.05936 1.07725 1.16792 1.18300 Alpha virt. eigenvalues -- 1.24647 1.31519 1.35806 1.39003 1.44246 Alpha virt. eigenvalues -- 1.46845 1.50064 1.52358 1.55771 1.66060 Alpha virt. eigenvalues -- 1.71177 1.75252 1.77114 1.80242 1.84874 Alpha virt. eigenvalues -- 1.87241 1.89854 1.93394 1.95134 1.98436 Alpha virt. eigenvalues -- 1.99955 2.03240 2.03576 2.06912 2.09474 Alpha virt. eigenvalues -- 2.13782 2.17769 2.21078 2.25090 2.25383 Alpha virt. eigenvalues -- 2.29740 2.32498 2.36566 2.39509 2.43501 Alpha virt. eigenvalues -- 2.51891 2.55344 2.57349 2.59550 2.63813 Alpha virt. eigenvalues -- 2.67632 2.73186 2.76721 2.82435 2.96654 Alpha virt. eigenvalues -- 3.19223 4.11507 4.14959 4.19435 4.26802 Alpha virt. eigenvalues -- 4.33814 4.45049 4.49537 4.68759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951626 0.372249 -0.035758 -0.021984 -0.030185 0.382906 2 C 0.372249 4.978343 0.654458 -0.034565 -0.040843 -0.025066 3 C -0.035758 0.654458 4.839184 0.436499 -0.034694 -0.027531 4 C -0.021984 -0.034565 0.436499 4.849080 0.655532 -0.033752 5 C -0.030185 -0.040843 -0.034694 0.655532 4.953639 0.380554 6 C 0.382906 -0.025066 -0.027531 -0.033752 0.380554 4.934426 7 C -0.043846 0.003760 0.000998 0.003325 -0.037899 0.355602 8 H 0.004617 -0.000112 -0.000024 0.000098 -0.003721 -0.027218 9 H -0.003095 0.000117 -0.000023 -0.000114 0.004152 -0.029666 10 H -0.007440 -0.000043 0.000010 0.000218 -0.003474 -0.031725 11 H -0.044137 0.002902 0.004245 -0.008613 -0.049579 0.365403 12 H 0.003672 0.000335 0.005029 -0.038147 0.358319 -0.054516 13 H 0.000044 0.005697 -0.047637 0.358921 -0.046048 0.005786 14 H 0.005821 -0.048067 0.359797 -0.046875 0.005473 0.000101 15 H -0.048444 0.356332 -0.038367 0.004907 0.000445 0.003833 16 C 0.355224 -0.053484 -0.006138 -0.000119 -0.002432 -0.043631 17 H -0.025528 0.005364 0.000141 -0.000086 -0.000730 -0.005428 18 H -0.031098 -0.003113 -0.000062 -0.000013 -0.000034 0.004930 19 H -0.032716 -0.007085 0.003055 0.002448 0.006384 -0.006601 20 H 0.365822 -0.035721 0.004153 0.000617 0.005030 -0.042157 7 8 9 10 11 12 1 C -0.043846 0.004617 -0.003095 -0.007440 -0.044137 0.003672 2 C 0.003760 -0.000112 0.000117 -0.000043 0.002902 0.000335 3 C 0.000998 -0.000024 -0.000023 0.000010 0.004245 0.005029 4 C 0.003325 0.000098 -0.000114 0.000218 -0.008613 -0.038147 5 C -0.037899 -0.003721 0.004152 -0.003474 -0.049579 0.358319 6 C 0.355602 -0.027218 -0.029666 -0.031725 0.365403 -0.054516 7 C 5.128025 0.367394 0.368784 0.374345 -0.046306 -0.004910 8 H 0.367394 0.580047 -0.030764 -0.031899 -0.004578 0.003731 9 H 0.368784 -0.030764 0.579825 -0.031357 -0.002797 -0.000017 10 H 0.374345 -0.031899 -0.031357 0.568674 0.005612 0.000771 11 H -0.046306 -0.004578 -0.002797 0.005612 0.636209 0.002963 12 H -0.004910 0.003731 -0.000017 0.000771 0.002963 0.610012 13 H -0.000141 -0.000003 0.000003 -0.000009 -0.000192 -0.007800 14 H 0.000005 -0.000000 -0.000000 0.000000 -0.000000 -0.000175 15 H -0.000143 0.000003 0.000000 -0.000001 0.000044 0.000017 16 C -0.007694 0.000158 -0.000772 0.004034 0.006909 0.000160 17 H 0.003636 -0.000003 0.000534 0.000699 -0.000191 -0.000017 18 H 0.000099 -0.000002 -0.000039 -0.000059 -0.000150 0.000007 19 H -0.000765 -0.000042 0.000138 0.000728 0.000084 -0.000249 20 H -0.001962 -0.000151 0.003701 -0.000180 -0.007890 -0.000170 13 14 15 16 17 18 1 C 0.000044 0.005821 -0.048444 0.355224 -0.025528 -0.031098 2 C 0.005697 -0.048067 0.356332 -0.053484 0.005364 -0.003113 3 C -0.047637 0.359797 -0.038367 -0.006138 0.000141 -0.000062 4 C 0.358921 -0.046875 0.004907 -0.000119 -0.000086 -0.000013 5 C -0.046048 0.005473 0.000445 -0.002432 -0.000730 -0.000034 6 C 0.005786 0.000101 0.003833 -0.043631 -0.005428 0.004930 7 C -0.000141 0.000005 -0.000143 -0.007694 0.003636 0.000099 8 H -0.000003 -0.000000 0.000003 0.000158 -0.000003 -0.000002 9 H 0.000003 -0.000000 0.000000 -0.000772 0.000534 -0.000039 10 H -0.000009 0.000000 -0.000001 0.004034 0.000699 -0.000059 11 H -0.000192 -0.000000 0.000044 0.006909 -0.000191 -0.000150 12 H -0.007800 -0.000175 0.000017 0.000160 -0.000017 0.000007 13 H 0.613334 -0.004650 -0.000173 -0.000029 -0.000000 -0.000001 14 H -0.004650 0.613869 -0.007868 -0.000138 0.000006 -0.000018 15 H -0.000173 -0.007868 0.606968 0.001530 -0.000168 0.002546 16 C -0.000029 -0.000138 0.001530 5.131073 0.362268 0.371334 17 H -0.000000 0.000006 -0.000168 0.362268 0.582979 -0.031320 18 H -0.000001 -0.000018 0.002546 0.371334 -0.031320 0.579682 19 H 0.000004 -0.000052 -0.000246 0.376758 -0.031086 -0.030486 20 H 0.000010 -0.000164 -0.005223 -0.047456 -0.003611 -0.003070 19 20 1 C -0.032716 0.365822 2 C -0.007085 -0.035721 3 C 0.003055 0.004153 4 C 0.002448 0.000617 5 C 0.006384 0.005030 6 C -0.006601 -0.042157 7 C -0.000765 -0.001962 8 H -0.000042 -0.000151 9 H 0.000138 0.003701 10 H 0.000728 -0.000180 11 H 0.000084 -0.007890 12 H -0.000249 -0.000170 13 H 0.000004 0.000010 14 H -0.000052 -0.000164 15 H -0.000246 -0.005223 16 C 0.376758 -0.047456 17 H -0.031086 -0.003611 18 H -0.030486 -0.003070 19 H 0.557567 0.005644 20 H 0.005644 0.638622 Mulliken charges: 1 1 C -0.117748 2 C -0.131457 3 C -0.117334 4 C -0.127376 5 C -0.119888 6 C -0.106249 7 C -0.462306 8 H 0.142468 9 H 0.141390 10 H 0.151098 11 H 0.140059 12 H 0.120987 13 H 0.122885 14 H 0.122936 15 H 0.124010 16 C -0.447553 17 H 0.142540 18 H 0.140866 19 H 0.156517 20 H 0.124156 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006408 2 C -0.007447 3 C 0.005602 4 C -0.004491 5 C 0.001098 6 C 0.033811 7 C -0.027350 16 C -0.007631 Electronic spatial extent (au): = 945.3770 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2629 Y= 0.1263 Z= -0.0935 Tot= 0.3063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2251 YY= -48.5105 ZZ= -50.9826 XY= -0.2439 XZ= -0.5572 YZ= -1.7061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0143 YY= 0.7289 ZZ= -1.7432 XY= -0.2439 XZ= -0.5572 YZ= -1.7061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1945 YYY= 0.1960 ZZZ= -0.3740 XYY= -0.3100 XXY= -0.8656 XXZ= 0.4143 XZZ= 2.4046 YZZ= 0.0967 YYZ= 0.6336 XYZ= 2.2691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -647.9775 YYYY= -456.2973 ZZZZ= -173.1814 XXXY= 6.4794 XXXZ= -1.5808 YYYX= -7.3234 YYYZ= -10.4839 ZZZX= -2.4776 ZZZY= -1.4168 XXYY= -183.9711 XXZZ= -141.8141 YYZZ= -105.7113 XXYZ= -6.2622 YYXZ= -2.1219 ZZXY= 0.1503 N-N= 3.690205994846D+02 E-N=-1.459394651594D+03 KE= 3.089093564944D+02 B after Tr= -0.004963 -0.010084 0.001293 Rot= 0.999998 0.000493 -0.000144 -0.001739 Ang= 0.21 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 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 H,5,B11,6,A10,1,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,3,A13,4,D12,0 C,1,B15,2,A14,3,D13,0 H,16,B16,1,A15,2,D14,0 H,16,B17,1,A16,2,D15,0 H,16,B18,1,A17,2,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.51815902 B2=1.34385261 B3=1.46566508 B4=1.34309213 B5=1.55295881 B6=1.5348231 B7=1.09655623 B8=1.09644651 B9=1.09551354 B10=1.10542243 B11=1.08879294 B12=1.08780382 B13=1.08788586 B14=1.08863118 B15=1.54450597 B16=1.09561611 B17=1.09605533 B18=1.09538578 B19=1.09877428 A1=121.15215966 A2=120.57653294 A3=120.20175748 A4=109.86642133 A5=113.77046818 A6=110.42005453 A7=111.30340934 A8=111.83968219 A9=105.52238238 A10=118.44481 A11=118.77435969 A12=118.68559596 A13=120.60408157 A14=109.04278329 A15=111.73588482 A16=110.27491741 A17=110.86957921 A18=108.83485357 D1=-2.69087677 D2=-13.88196819 D3=32.32853765 D4=-173.50260261 D5=-173.01016458 D6=-53.48037931 D7=67.36113633 D8=69.40760515 D9=-150.26688508 D10=166.4282273 D11=167.76992863 D12=-176.74290358 D13=-93.94619369 D14=-173.61370658 D15=-53.97785237 D16=65.3032229 D17=149.16620969 1\1\GINC-COMPUTE-2-47\FOpt\RB3LYP\6-31G(d)\C8H12\AVANAARTSEN\09-Apr-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H12\\0,1\C,0.015 9125297,0.0370441615,-0.0034189199\C,-0.049976977,-0.0210602013,1.5121 962262\C,1.0688316235,-0.0501095207,2.2560801487\C,2.3877790965,-0.085 5231769,1.6178814606\C,2.4978845149,-0.3680418723,0.3094639179\C,1.271 4422936,-0.7258613998,-0.5067092605\C,1.5132932765,-0.591226324,-2.016 3659937\H,2.3339705556,-1.2463013774,-2.3322790334\H,0.6222547905,-0.8 740155006,-2.5893194387\H,1.7835855032,0.4329123427,-2.2960658577\H,1. 0696785081,-1.7936825877,-0.3042048315\H,3.4722145547,-0.4051444275,-0 .1750713707\H,3.2683722813,0.1154547733,2.2240832831\H,1.0149058158,-0 .0203233608,3.3422203001\H,-1.0276139807,0.0584438536,1.9844491674\C,- 0.0619258849,1.5119957945,-0.4550355131\H,-0.1311740578,1.5994894496,- 1.5449548716\H,-0.9481725996,1.9941015695,-0.0266921196\H,0.8181869198 ,2.0702683651,-0.1179847904\H,-0.861047105,-0.4801109512,-0.4166952379 \\Version=ES64L-G16RevB.01\State=1-A\HF=-312.045718\RMSD=6.756e-09\RMS F=2.089e-05\Dipole=-0.0621714,-0.0166888,-0.1018543\Quadrupole=1.18954 69,-1.881496,0.6919491,0.0347706,0.0152582,0.6050799\PG=C01 [X(C8H12)] \\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 14 minutes 27.8 seconds. Elapsed time: 0 days 0 hours 14 minutes 27.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 14:55:45 2019. 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-5066/610486/Gau-12033.chk" ----- C8H12 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0159125297,0.0370441615,-0.0034189199 C,0,-0.049976977,-0.0210602013,1.5121962262 C,0,1.0688316235,-0.0501095207,2.2560801487 C,0,2.3877790965,-0.0855231769,1.6178814606 C,0,2.4978845149,-0.3680418723,0.3094639179 C,0,1.2714422936,-0.7258613998,-0.5067092605 C,0,1.5132932765,-0.591226324,-2.0163659937 H,0,2.3339705556,-1.2463013774,-2.3322790334 H,0,0.6222547905,-0.8740155006,-2.5893194387 H,0,1.7835855032,0.4329123427,-2.2960658577 H,0,1.0696785081,-1.7936825877,-0.3042048315 H,0,3.4722145547,-0.4051444275,-0.1750713707 H,0,3.2683722813,0.1154547733,2.2240832831 H,0,1.0149058158,-0.0203233608,3.3422203001 H,0,-1.0276139807,0.0584438536,1.9844491674 C,0,-0.0619258849,1.5119957945,-0.4550355131 H,0,-0.1311740578,1.5994894496,-1.5449548716 H,0,-0.9481725996,1.9941015695,-0.0266921196 H,0,0.8181869198,2.0702683651,-0.1179847904 H,0,-0.861047105,-0.4801109512,-0.4166952379 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5182 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.553 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5445 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0988 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3439 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4657 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3431 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0878 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.516 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.5348 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.1054 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0966 calculate D2E/DX2 analytically ! ! R16 R(7,9) 1.0964 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0956 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.0961 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.8664 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.0428 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 108.8349 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 114.5267 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 106.9867 calculate D2E/DX2 analytically ! ! A6 A(16,1,20) 107.4136 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1522 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 117.9862 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 120.6041 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5765 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.7169 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 118.6856 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2018 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.7744 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 121.0231 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.5169 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.9347 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 118.4448 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.3227 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 113.7705 calculate D2E/DX2 analytically ! ! A21 A(1,6,11) 105.5224 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 112.4177 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 106.083 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 107.0787 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 110.4201 calculate D2E/DX2 analytically ! ! A26 A(6,7,9) 111.3034 calculate D2E/DX2 analytically ! ! A27 A(6,7,10) 111.8397 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 107.673 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 107.4734 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 107.9508 calculate D2E/DX2 analytically ! ! A31 A(1,16,17) 111.7359 calculate D2E/DX2 analytically ! ! A32 A(1,16,18) 110.2749 calculate D2E/DX2 analytically ! ! A33 A(1,16,19) 110.8696 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 107.6103 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.4323 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 107.7729 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 32.3285 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -153.4683 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -93.9462 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 80.2569 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 149.1662 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,15) -36.6307 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -45.2415 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -173.5026 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 69.4076 calculate D2E/DX2 analytically ! ! D10 D(16,1,6,5) 77.8653 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,7) -50.3958 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,11) -167.4856 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -163.2309 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 68.508 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,11) -48.5818 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,17) -173.6137 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,18) -53.9779 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,19) 65.3032 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,17) 62.8371 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,18) -177.527 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,19) -58.246 calculate D2E/DX2 analytically ! ! D22 D(20,1,16,17) -55.8262 calculate D2E/DX2 analytically ! ! D23 D(20,1,16,18) 63.8096 calculate D2E/DX2 analytically ! ! D24 D(20,1,16,19) -176.9093 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -2.6909 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,14) 175.6235 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,4) -176.7429 calculate D2E/DX2 analytically ! ! D28 D(15,2,3,14) 1.5714 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -13.882 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) 166.4282 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 167.7699 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,13) -11.9199 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) -3.2794 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,12) -179.5208 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 176.4033 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,12) 0.1619 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 33.3996 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) 162.3828 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -80.9009 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -150.2669 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,7) -21.2837 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,11) 95.4326 calculate D2E/DX2 analytically ! ! D43 D(1,6,7,8) -173.0102 calculate D2E/DX2 analytically ! ! D44 D(1,6,7,9) -53.4804 calculate D2E/DX2 analytically ! ! D45 D(1,6,7,10) 67.3611 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) 59.2917 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,9) 178.8215 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,10) -60.337 calculate D2E/DX2 analytically ! ! D49 D(11,6,7,8) -56.8278 calculate D2E/DX2 analytically ! ! D50 D(11,6,7,9) 62.7019 calculate D2E/DX2 analytically ! ! D51 D(11,6,7,10) -176.4565 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 0.015913 0.037044 -0.003419 2 6 0 -0.049977 -0.021060 1.512196 3 6 0 1.068832 -0.050110 2.256080 4 6 0 2.387779 -0.085523 1.617881 5 6 0 2.497885 -0.368042 0.309464 6 6 0 1.271442 -0.725861 -0.506709 7 6 0 1.513293 -0.591226 -2.016366 8 1 0 2.333971 -1.246301 -2.332279 9 1 0 0.622255 -0.874016 -2.589319 10 1 0 1.783586 0.432912 -2.296066 11 1 0 1.069679 -1.793683 -0.304205 12 1 0 3.472215 -0.405144 -0.175071 13 1 0 3.268372 0.115455 2.224083 14 1 0 1.014906 -0.020323 3.342220 15 1 0 -1.027614 0.058444 1.984449 16 6 0 -0.061926 1.511996 -0.455036 17 1 0 -0.131174 1.599489 -1.544955 18 1 0 -0.948173 1.994102 -0.026692 19 1 0 0.818187 2.070268 -0.117985 20 1 0 -0.861047 -0.480111 -0.416695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518159 0.000000 3 C 2.494308 1.343853 0.000000 4 C 2.875654 2.440897 1.465665 0.000000 5 C 2.534201 2.838760 2.435690 1.343092 0.000000 6 C 1.552959 2.513737 2.851438 2.483974 1.516026 7 C 2.586277 3.901238 4.329451 3.772031 2.535491 8 H 3.527599 4.686621 4.907595 4.117532 2.788730 9 H 2.807946 4.242860 4.935195 4.630263 3.489547 10 H 2.921919 4.250988 4.633165 3.994097 2.817896 11 H 2.133648 2.774010 3.097597 2.889570 2.109221 12 H 3.488699 3.924312 3.436975 2.119632 1.088793 13 H 3.942893 3.396596 2.205995 1.087804 2.119714 14 H 3.492074 2.117301 1.087886 2.205080 3.393780 15 H 2.245223 1.088631 2.116755 3.438024 3.926399 16 C 1.544506 2.494074 3.327001 3.584704 3.266746 17 H 2.199819 3.461062 4.313822 4.380403 3.771206 18 H 2.181760 2.689946 3.668536 4.261225 4.191424 19 H 2.188783 2.790135 3.192962 3.181869 2.991564 20 H 1.098774 2.142238 3.324614 3.853579 3.438355 6 7 8 9 10 6 C 0.000000 7 C 1.534823 0.000000 8 H 2.175438 1.096556 0.000000 9 H 2.186472 1.096447 1.770491 0.000000 10 H 2.192452 1.095514 1.767482 1.772779 0.000000 11 H 1.105422 2.138736 2.451764 2.503542 3.071628 12 H 2.248609 2.694878 2.580056 3.764400 2.837679 13 H 3.486082 4.643394 4.846434 5.581204 4.768346 14 H 3.921461 5.411910 5.953394 6.005508 5.708464 15 H 3.479463 4.783806 5.624656 4.950849 5.134771 16 C 2.605484 3.056569 4.107623 3.273579 2.821299 17 H 2.907326 2.779521 3.846471 2.788652 2.364609 18 H 3.543347 4.086751 5.156395 4.154443 3.879416 19 H 2.859176 3.342241 4.266185 3.848986 2.890842 20 H 2.148489 2.865098 3.803242 2.660008 3.370419 11 12 13 14 15 11 H 0.000000 12 H 2.777930 0.000000 13 H 3.856333 2.463436 0.000000 14 H 4.055147 4.307876 2.519281 0.000000 15 H 3.614823 5.012674 4.303042 2.453902 0.000000 16 C 3.497254 4.030379 4.496542 4.233996 2.999409 17 H 3.807246 4.345060 5.288187 5.274635 3.954127 18 H 4.300703 5.031721 5.135616 4.388753 2.792449 19 H 3.876602 3.629709 3.912798 4.047504 3.445961 20 H 2.337911 4.340640 4.937663 4.226115 2.466431 16 17 18 19 20 16 C 0.000000 17 H 1.095616 0.000000 18 H 1.096055 1.768708 0.000000 19 H 1.095386 1.777403 1.770356 0.000000 20 H 2.146754 2.475969 2.506276 3.068141 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] 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 0.247521 0.951580 -0.412471 2 6 0 -1.261180 0.962230 -0.581341 3 6 0 -2.016171 -0.062682 -0.150665 4 6 0 -1.393695 -1.249108 0.443549 5 6 0 -0.072531 -1.454453 0.316052 6 6 0 0.778526 -0.504904 -0.503944 7 6 0 2.274597 -0.638902 -0.188510 8 1 0 2.617764 -1.660955 -0.388707 9 1 0 2.874260 0.040481 -0.805793 10 1 0 2.490702 -0.419347 0.862796 11 1 0 0.641160 -0.804134 -1.559193 12 1 0 0.401004 -2.335579 0.745995 13 1 0 -2.021647 -1.956163 0.981198 14 1 0 -3.101433 -0.017160 -0.210903 15 1 0 -1.724884 1.865428 -0.974191 16 6 0 0.613359 1.686411 0.895843 17 1 0 1.697114 1.803507 1.006015 18 1 0 0.168870 2.688243 0.905820 19 1 0 0.233262 1.143279 1.767854 20 1 0 0.701271 1.511373 -1.241957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8889061 2.0703671 1.4571946 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.0205994846 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= 144 RedAO= T EigKep= 1.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-5066/610486/Gau-12033.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=56027427. 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) = -312.045718008 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 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=56035648. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.43D-15 1.59D-09 XBig12= 8.24D+01 5.73D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.43D-15 1.59D-09 XBig12= 1.28D+01 1.02D+00. 60 vectors produced by pass 2 Test12= 5.43D-15 1.59D-09 XBig12= 8.34D-02 6.17D-02. 60 vectors produced by pass 3 Test12= 5.43D-15 1.59D-09 XBig12= 1.21D-04 1.43D-03. 60 vectors produced by pass 4 Test12= 5.43D-15 1.59D-09 XBig12= 8.98D-08 3.23D-05. 26 vectors produced by pass 5 Test12= 5.43D-15 1.59D-09 XBig12= 6.21D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 5.43D-15 1.59D-09 XBig12= 5.16D-14 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 329 with 63 vectors. Isotropic polarizability for W= 0.000000 78.68 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18878 -10.18836 -10.17980 -10.17893 -10.17872 Alpha occ. eigenvalues -- -10.17792 -10.17370 -10.16980 -0.83939 -0.76152 Alpha occ. eigenvalues -- -0.75009 -0.69155 -0.64985 -0.58020 -0.57375 Alpha occ. eigenvalues -- -0.49631 -0.47771 -0.44475 -0.44227 -0.41449 Alpha occ. eigenvalues -- -0.39845 -0.38699 -0.37808 -0.36771 -0.35396 Alpha occ. eigenvalues -- -0.33296 -0.31448 -0.30125 -0.29676 -0.20584 Alpha virt. eigenvalues -- -0.01813 0.08786 0.09254 0.11679 0.13418 Alpha virt. eigenvalues -- 0.14226 0.15392 0.16477 0.17578 0.17955 Alpha virt. eigenvalues -- 0.18409 0.19392 0.19942 0.20519 0.22119 Alpha virt. eigenvalues -- 0.24790 0.26501 0.28076 0.29056 0.34535 Alpha virt. eigenvalues -- 0.41950 0.47140 0.49510 0.50547 0.52302 Alpha virt. eigenvalues -- 0.53770 0.57150 0.58357 0.59073 0.61250 Alpha virt. eigenvalues -- 0.62228 0.63423 0.65323 0.66606 0.67471 Alpha virt. eigenvalues -- 0.69698 0.70246 0.74770 0.76870 0.79498 Alpha virt. eigenvalues -- 0.80793 0.83971 0.84909 0.87294 0.88087 Alpha virt. eigenvalues -- 0.89272 0.89443 0.90380 0.91643 0.92515 Alpha virt. eigenvalues -- 0.93711 0.95822 0.96916 0.97819 1.00749 Alpha virt. eigenvalues -- 1.02717 1.05936 1.07725 1.16792 1.18300 Alpha virt. eigenvalues -- 1.24647 1.31519 1.35806 1.39003 1.44246 Alpha virt. eigenvalues -- 1.46845 1.50064 1.52358 1.55771 1.66060 Alpha virt. eigenvalues -- 1.71177 1.75252 1.77114 1.80242 1.84874 Alpha virt. eigenvalues -- 1.87241 1.89854 1.93394 1.95134 1.98436 Alpha virt. eigenvalues -- 1.99955 2.03240 2.03576 2.06912 2.09474 Alpha virt. eigenvalues -- 2.13782 2.17769 2.21078 2.25090 2.25383 Alpha virt. eigenvalues -- 2.29740 2.32498 2.36566 2.39509 2.43501 Alpha virt. eigenvalues -- 2.51891 2.55344 2.57349 2.59550 2.63813 Alpha virt. eigenvalues -- 2.67632 2.73186 2.76721 2.82435 2.96654 Alpha virt. eigenvalues -- 3.19223 4.11507 4.14959 4.19435 4.26802 Alpha virt. eigenvalues -- 4.33814 4.45049 4.49537 4.68759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951627 0.372249 -0.035758 -0.021984 -0.030185 0.382906 2 C 0.372249 4.978341 0.654458 -0.034565 -0.040843 -0.025066 3 C -0.035758 0.654458 4.839184 0.436499 -0.034694 -0.027531 4 C -0.021984 -0.034565 0.436499 4.849080 0.655532 -0.033752 5 C -0.030185 -0.040843 -0.034694 0.655532 4.953640 0.380553 6 C 0.382906 -0.025066 -0.027531 -0.033752 0.380553 4.934426 7 C -0.043846 0.003760 0.000998 0.003325 -0.037899 0.355602 8 H 0.004617 -0.000112 -0.000024 0.000098 -0.003721 -0.027218 9 H -0.003095 0.000117 -0.000023 -0.000114 0.004152 -0.029666 10 H -0.007440 -0.000043 0.000010 0.000218 -0.003474 -0.031725 11 H -0.044137 0.002902 0.004245 -0.008613 -0.049579 0.365403 12 H 0.003672 0.000335 0.005029 -0.038147 0.358319 -0.054516 13 H 0.000044 0.005697 -0.047637 0.358921 -0.046048 0.005786 14 H 0.005821 -0.048067 0.359796 -0.046875 0.005473 0.000101 15 H -0.048444 0.356332 -0.038367 0.004907 0.000445 0.003833 16 C 0.355224 -0.053484 -0.006138 -0.000119 -0.002432 -0.043631 17 H -0.025528 0.005364 0.000141 -0.000086 -0.000730 -0.005428 18 H -0.031098 -0.003113 -0.000062 -0.000013 -0.000034 0.004930 19 H -0.032716 -0.007085 0.003055 0.002448 0.006384 -0.006601 20 H 0.365822 -0.035721 0.004153 0.000617 0.005030 -0.042157 7 8 9 10 11 12 1 C -0.043846 0.004617 -0.003095 -0.007440 -0.044137 0.003672 2 C 0.003760 -0.000112 0.000117 -0.000043 0.002902 0.000335 3 C 0.000998 -0.000024 -0.000023 0.000010 0.004245 0.005029 4 C 0.003325 0.000098 -0.000114 0.000218 -0.008613 -0.038147 5 C -0.037899 -0.003721 0.004152 -0.003474 -0.049579 0.358319 6 C 0.355602 -0.027218 -0.029666 -0.031725 0.365403 -0.054516 7 C 5.128025 0.367394 0.368784 0.374345 -0.046306 -0.004910 8 H 0.367394 0.580047 -0.030764 -0.031899 -0.004578 0.003731 9 H 0.368784 -0.030764 0.579825 -0.031357 -0.002797 -0.000017 10 H 0.374345 -0.031899 -0.031357 0.568674 0.005612 0.000771 11 H -0.046306 -0.004578 -0.002797 0.005612 0.636209 0.002963 12 H -0.004910 0.003731 -0.000017 0.000771 0.002963 0.610012 13 H -0.000141 -0.000003 0.000003 -0.000009 -0.000192 -0.007800 14 H 0.000005 -0.000000 -0.000000 0.000000 -0.000000 -0.000175 15 H -0.000143 0.000003 0.000000 -0.000001 0.000044 0.000017 16 C -0.007694 0.000158 -0.000772 0.004034 0.006909 0.000160 17 H 0.003636 -0.000003 0.000534 0.000699 -0.000191 -0.000017 18 H 0.000099 -0.000002 -0.000039 -0.000059 -0.000150 0.000007 19 H -0.000765 -0.000042 0.000138 0.000728 0.000084 -0.000249 20 H -0.001962 -0.000151 0.003701 -0.000180 -0.007890 -0.000170 13 14 15 16 17 18 1 C 0.000044 0.005821 -0.048444 0.355224 -0.025528 -0.031098 2 C 0.005697 -0.048067 0.356332 -0.053484 0.005364 -0.003113 3 C -0.047637 0.359796 -0.038367 -0.006138 0.000141 -0.000062 4 C 0.358921 -0.046875 0.004907 -0.000119 -0.000086 -0.000013 5 C -0.046048 0.005473 0.000445 -0.002432 -0.000730 -0.000034 6 C 0.005786 0.000101 0.003833 -0.043631 -0.005428 0.004930 7 C -0.000141 0.000005 -0.000143 -0.007694 0.003636 0.000099 8 H -0.000003 -0.000000 0.000003 0.000158 -0.000003 -0.000002 9 H 0.000003 -0.000000 0.000000 -0.000772 0.000534 -0.000039 10 H -0.000009 0.000000 -0.000001 0.004034 0.000699 -0.000059 11 H -0.000192 -0.000000 0.000044 0.006909 -0.000191 -0.000150 12 H -0.007800 -0.000175 0.000017 0.000160 -0.000017 0.000007 13 H 0.613334 -0.004650 -0.000173 -0.000029 -0.000000 -0.000001 14 H -0.004650 0.613869 -0.007868 -0.000138 0.000006 -0.000018 15 H -0.000173 -0.007868 0.606968 0.001530 -0.000168 0.002546 16 C -0.000029 -0.000138 0.001530 5.131072 0.362268 0.371334 17 H -0.000000 0.000006 -0.000168 0.362268 0.582980 -0.031320 18 H -0.000001 -0.000018 0.002546 0.371334 -0.031320 0.579682 19 H 0.000004 -0.000052 -0.000246 0.376758 -0.031086 -0.030486 20 H 0.000010 -0.000164 -0.005223 -0.047456 -0.003611 -0.003070 19 20 1 C -0.032716 0.365822 2 C -0.007085 -0.035721 3 C 0.003055 0.004153 4 C 0.002448 0.000617 5 C 0.006384 0.005030 6 C -0.006601 -0.042157 7 C -0.000765 -0.001962 8 H -0.000042 -0.000151 9 H 0.000138 0.003701 10 H 0.000728 -0.000180 11 H 0.000084 -0.007890 12 H -0.000249 -0.000170 13 H 0.000004 0.000010 14 H -0.000052 -0.000164 15 H -0.000246 -0.005223 16 C 0.376758 -0.047456 17 H -0.031086 -0.003611 18 H -0.030486 -0.003070 19 H 0.557567 0.005644 20 H 0.005644 0.638622 Mulliken charges: 1 1 C -0.117749 2 C -0.131455 3 C -0.117335 4 C -0.127375 5 C -0.119889 6 C -0.106249 7 C -0.462306 8 H 0.142468 9 H 0.141390 10 H 0.151098 11 H 0.140059 12 H 0.120987 13 H 0.122885 14 H 0.122936 15 H 0.124010 16 C -0.447553 17 H 0.142540 18 H 0.140866 19 H 0.156517 20 H 0.124156 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006408 2 C -0.007445 3 C 0.005602 4 C -0.004490 5 C 0.001097 6 C 0.033810 7 C -0.027350 16 C -0.007631 APT charges: 1 1 C 0.098009 2 C -0.033986 3 C 0.001612 4 C -0.001811 5 C -0.048803 6 C 0.100271 7 C 0.105581 8 H -0.029860 9 H -0.031858 10 H -0.019456 11 H -0.074040 12 H -0.000573 13 H -0.002443 14 H 0.001177 15 H -0.008157 16 C 0.061556 17 H -0.031759 18 H -0.021582 19 H -0.005743 20 H -0.058135 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039873 2 C -0.042143 3 C 0.002790 4 C -0.004253 5 C -0.049376 6 C 0.026231 7 C 0.024407 16 C 0.002472 Electronic spatial extent (au): = 945.3770 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2629 Y= 0.1263 Z= -0.0935 Tot= 0.3063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2251 YY= -48.5105 ZZ= -50.9826 XY= -0.2439 XZ= -0.5572 YZ= -1.7061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0143 YY= 0.7289 ZZ= -1.7432 XY= -0.2439 XZ= -0.5572 YZ= -1.7061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1945 YYY= 0.1961 ZZZ= -0.3740 XYY= -0.3100 XXY= -0.8656 XXZ= 0.4143 XZZ= 2.4046 YZZ= 0.0967 YYZ= 0.6336 XYZ= 2.2691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -647.9775 YYYY= -456.2973 ZZZZ= -173.1814 XXXY= 6.4794 XXXZ= -1.5808 YYYX= -7.3234 YYYZ= -10.4839 ZZZX= -2.4776 ZZZY= -1.4168 XXYY= -183.9711 XXZZ= -141.8141 YYZZ= -105.7113 XXYZ= -6.2622 YYXZ= -2.1219 ZZXY= 0.1503 N-N= 3.690205994846D+02 E-N=-1.459394650175D+03 KE= 3.089093558404D+02 Exact polarizability: 92.968 -0.760 84.666 -1.964 -8.618 58.415 Approx polarizability: 133.838 -1.656 127.965 -4.347 -18.662 88.191 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 --- -4.2404 -0.0004 -0.0002 0.0006 5.8879 7.5625 Low frequencies --- 113.1221 196.3272 239.9744 Diagonal vibrational polarizability: 1.1950252 2.1586455 3.1514714 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 -- 113.1210 196.3267 239.9742 Red. masses -- 2.7419 2.9536 1.0664 Frc consts -- 0.0207 0.0671 0.0362 IR Inten -- 0.1370 0.1190 0.0459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.04 -0.00 0.03 0.11 -0.00 -0.00 -0.01 2 6 -0.04 0.02 0.13 -0.00 0.00 0.09 -0.00 0.00 0.00 3 6 -0.03 -0.00 0.09 -0.01 -0.10 -0.16 -0.01 0.00 -0.02 4 6 -0.02 -0.09 -0.09 -0.06 -0.11 -0.12 -0.01 0.00 -0.01 5 6 -0.03 -0.08 -0.14 -0.02 0.01 0.12 -0.01 0.01 0.01 6 6 0.01 -0.00 -0.01 -0.04 0.02 0.11 -0.00 0.00 -0.00 7 6 -0.02 0.03 0.19 -0.00 -0.05 -0.12 -0.00 0.03 0.01 8 1 0.04 0.05 0.17 -0.11 -0.09 -0.07 -0.06 -0.06 0.36 9 1 0.04 0.09 0.32 -0.07 -0.16 -0.30 0.02 -0.22 -0.24 10 1 -0.19 -0.03 0.24 0.20 0.05 -0.18 0.04 0.38 -0.07 11 1 0.16 0.01 -0.03 -0.18 0.05 0.12 0.01 -0.03 0.01 12 1 -0.04 -0.15 -0.27 0.00 0.07 0.23 -0.01 0.02 0.03 13 1 -0.02 -0.16 -0.18 -0.10 -0.13 -0.21 -0.02 0.00 -0.02 14 1 -0.03 0.04 0.20 -0.00 -0.13 -0.30 -0.01 0.00 -0.03 15 1 -0.05 0.07 0.26 -0.01 0.03 0.16 0.00 0.01 0.01 16 6 0.13 0.11 -0.14 0.11 0.18 0.00 0.03 -0.04 0.01 17 1 0.14 0.16 -0.30 0.13 0.09 -0.08 0.02 0.31 -0.22 18 1 0.09 0.09 -0.16 0.21 0.22 -0.13 -0.31 -0.20 0.25 19 1 0.27 0.17 -0.04 0.11 0.35 0.11 0.41 -0.29 0.02 20 1 -0.11 -0.05 -0.12 -0.04 -0.04 0.04 -0.02 0.01 -0.01 4 5 6 A A A Frequencies -- 252.0448 297.9348 326.5411 Red. masses -- 1.5315 1.5015 2.0505 Frc consts -- 0.0573 0.0785 0.1288 IR Inten -- 0.0196 0.0108 0.1518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.01 -0.05 -0.02 -0.06 0.08 -0.02 2 6 -0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.08 -0.01 0.00 3 6 -0.03 -0.03 -0.08 -0.02 0.02 -0.00 -0.02 -0.08 -0.05 4 6 -0.02 0.01 0.01 -0.03 -0.00 -0.03 0.07 0.01 0.04 5 6 -0.01 0.03 0.07 -0.02 -0.02 0.03 0.06 0.10 -0.03 6 6 -0.03 -0.00 0.01 -0.01 -0.04 0.01 -0.01 0.10 -0.08 7 6 -0.02 0.09 0.01 0.01 0.15 0.01 -0.06 -0.09 0.08 8 1 0.16 0.23 -0.38 0.10 0.13 0.29 -0.28 -0.20 0.28 9 1 -0.10 0.44 0.31 -0.09 0.03 -0.23 0.18 -0.32 0.07 10 1 -0.10 -0.29 0.11 0.05 0.48 -0.07 -0.16 -0.01 0.08 11 1 -0.03 -0.04 0.02 0.03 -0.09 0.03 0.02 0.10 -0.09 12 1 0.00 0.09 0.17 -0.05 -0.03 0.03 0.16 0.19 0.05 13 1 -0.02 0.05 0.06 -0.05 -0.01 -0.06 0.15 0.03 0.16 14 1 -0.02 -0.06 -0.15 -0.02 0.04 0.02 -0.02 -0.20 -0.13 15 1 -0.02 -0.02 -0.06 0.01 0.04 0.05 -0.15 -0.07 -0.06 16 6 0.12 -0.09 -0.01 0.06 -0.10 -0.01 0.09 -0.05 0.02 17 1 0.13 -0.03 -0.19 0.08 -0.47 0.14 0.12 -0.35 0.02 18 1 0.06 -0.12 0.17 0.42 0.06 -0.13 0.36 0.07 0.07 19 1 0.32 -0.20 0.01 -0.25 0.08 -0.04 -0.05 -0.00 -0.01 20 1 -0.04 -0.02 -0.02 0.01 -0.06 -0.02 -0.13 0.15 -0.01 7 8 9 A A A Frequencies -- 391.2115 460.4084 494.9871 Red. masses -- 2.5727 2.8678 2.8390 Frc consts -- 0.2320 0.3582 0.4098 IR Inten -- 0.9563 4.2848 3.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.11 -0.06 0.01 0.04 -0.04 -0.13 0.10 2 6 0.06 -0.07 -0.12 -0.11 -0.09 -0.10 -0.05 0.04 0.14 3 6 0.06 -0.03 -0.01 -0.16 0.02 0.08 -0.11 -0.02 -0.14 4 6 -0.00 0.01 0.15 -0.07 0.05 0.01 0.03 0.15 0.06 5 6 -0.05 -0.13 -0.13 -0.06 0.05 -0.06 -0.01 -0.03 -0.10 6 6 -0.08 -0.00 -0.02 0.12 0.06 0.11 0.07 -0.12 -0.11 7 6 -0.10 0.07 -0.01 0.22 -0.04 -0.01 0.10 -0.01 0.00 8 1 -0.02 0.08 0.10 0.08 -0.06 -0.14 0.23 0.02 0.09 9 1 -0.15 0.06 -0.07 0.16 -0.08 -0.11 0.08 0.03 0.02 10 1 -0.13 0.20 -0.03 0.45 -0.11 -0.04 -0.02 0.09 0.01 11 1 -0.07 0.14 -0.06 0.20 0.05 0.10 0.16 -0.00 -0.15 12 1 -0.05 -0.22 -0.32 -0.18 -0.12 -0.27 -0.06 0.09 0.22 13 1 -0.02 0.06 0.18 -0.02 -0.11 -0.14 0.11 0.36 0.44 14 1 0.07 -0.12 -0.24 -0.16 -0.04 0.00 -0.10 -0.12 -0.25 15 1 0.04 -0.24 -0.49 -0.06 -0.19 -0.39 0.07 0.12 0.18 16 6 0.09 0.09 0.08 0.05 -0.00 0.02 -0.02 0.04 0.01 17 1 0.10 0.09 -0.01 0.08 -0.12 -0.14 -0.03 0.15 -0.02 18 1 0.11 0.10 0.01 0.16 0.05 0.09 -0.09 0.02 -0.21 19 1 0.15 0.19 0.17 0.13 0.02 0.07 0.00 0.22 0.14 20 1 0.09 0.00 0.13 -0.10 0.05 0.04 -0.13 -0.07 0.08 10 11 12 A A A Frequencies -- 580.2876 644.0540 707.5515 Red. masses -- 4.3837 3.0608 1.6653 Frc consts -- 0.8697 0.7480 0.4912 IR Inten -- 2.4030 2.3034 35.6332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.01 0.02 0.05 0.16 -0.12 -0.02 0.09 -0.04 2 6 -0.17 0.25 -0.07 0.04 0.06 0.15 -0.04 0.01 -0.12 3 6 0.10 0.07 -0.07 0.08 -0.08 -0.10 0.02 -0.01 -0.00 4 6 0.20 0.09 -0.00 -0.09 -0.03 0.18 -0.04 -0.07 -0.02 5 6 0.13 -0.22 0.04 -0.12 -0.09 -0.06 -0.04 -0.11 -0.02 6 6 -0.04 -0.06 0.16 0.01 0.07 0.07 0.01 -0.03 -0.02 7 6 -0.00 -0.04 0.02 0.09 0.00 0.01 0.05 -0.01 0.01 8 1 -0.11 -0.05 -0.08 0.02 -0.00 -0.09 0.10 0.01 0.02 9 1 -0.06 -0.08 -0.08 0.02 -0.02 -0.07 0.02 0.01 -0.01 10 1 0.20 -0.09 -0.02 0.29 -0.04 -0.02 0.06 0.02 -0.00 11 1 -0.00 -0.09 0.16 0.12 0.05 0.06 0.06 0.04 -0.04 12 1 0.01 -0.42 -0.23 -0.09 -0.13 -0.19 0.06 0.18 0.48 13 1 0.01 0.11 -0.20 -0.15 0.05 0.21 -0.03 0.24 0.40 14 1 0.08 -0.24 -0.04 0.09 -0.10 -0.39 -0.00 0.19 0.44 15 1 -0.20 0.23 -0.08 -0.09 -0.02 0.12 -0.16 0.13 0.29 16 6 -0.02 -0.03 -0.04 -0.03 -0.03 -0.09 0.02 0.06 0.07 17 1 0.01 -0.15 -0.24 -0.05 -0.09 0.15 0.04 -0.05 0.01 18 1 0.07 0.01 0.11 -0.05 -0.04 0.18 0.11 0.09 0.22 19 1 0.10 -0.05 0.00 -0.18 -0.31 -0.33 0.05 -0.02 0.03 20 1 -0.05 -0.13 0.00 -0.06 0.10 -0.22 0.08 0.07 0.00 13 14 15 A A A Frequencies -- 751.5993 795.9449 842.6652 Red. masses -- 2.1279 1.5021 2.3145 Frc consts -- 0.7082 0.5607 0.9683 IR Inten -- 11.6183 1.8938 0.6677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.07 0.01 0.01 -0.04 -0.13 -0.03 0.09 2 6 0.08 -0.09 -0.03 -0.02 -0.04 -0.06 0.06 0.04 -0.03 3 6 0.01 -0.03 -0.06 -0.02 -0.07 -0.09 0.15 0.02 -0.00 4 6 0.03 0.05 0.01 0.01 0.07 0.08 -0.09 -0.08 0.06 5 6 -0.00 0.02 -0.12 -0.00 0.05 0.05 -0.05 0.01 0.06 6 6 -0.02 0.12 0.15 0.00 -0.03 -0.03 -0.01 0.06 -0.11 7 6 -0.07 0.03 0.02 0.01 -0.01 -0.01 0.12 0.02 -0.01 8 1 -0.31 -0.01 -0.16 0.10 0.01 0.05 0.01 -0.04 0.10 9 1 -0.13 -0.06 -0.14 0.02 0.03 0.04 0.37 -0.07 0.14 10 1 0.26 -0.07 -0.03 -0.10 0.03 0.01 -0.10 -0.04 0.04 11 1 0.10 0.24 0.09 -0.08 -0.11 -0.00 -0.09 0.10 -0.11 12 1 0.06 0.12 -0.00 -0.14 -0.29 -0.50 0.01 -0.01 -0.04 13 1 0.11 0.15 0.23 -0.05 -0.14 -0.27 -0.23 -0.07 -0.10 14 1 -0.00 0.20 0.30 -0.03 0.09 0.32 0.15 0.13 -0.05 15 1 0.14 0.15 0.45 -0.09 0.18 0.54 0.03 0.08 0.08 16 6 -0.03 -0.07 -0.08 0.02 0.04 0.06 -0.07 -0.07 -0.04 17 1 -0.01 -0.10 -0.23 0.02 0.03 0.06 -0.02 -0.12 -0.48 18 1 0.02 -0.05 -0.13 0.03 0.04 0.07 0.08 0.00 -0.22 19 1 0.06 0.02 0.02 0.03 0.03 0.05 0.18 0.22 0.24 20 1 0.05 -0.12 0.07 0.05 0.03 -0.00 -0.07 0.17 0.25 16 17 18 A A A Frequencies -- 928.4023 939.0670 973.0517 Red. masses -- 2.1314 2.2972 1.2915 Frc consts -- 1.0824 1.1936 0.7205 IR Inten -- 3.9670 2.1293 0.5057 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.00 -0.12 0.02 -0.03 -0.02 -0.02 -0.03 2 6 -0.12 0.15 -0.07 0.05 -0.04 0.03 0.01 0.02 0.05 3 6 0.05 -0.03 0.00 0.16 -0.04 0.06 0.01 -0.01 -0.05 4 6 -0.03 -0.11 0.07 0.00 0.05 -0.06 -0.02 -0.06 -0.07 5 6 -0.03 0.12 -0.07 -0.04 0.15 -0.07 0.02 0.04 0.07 6 6 -0.02 -0.01 0.02 -0.01 -0.12 0.02 -0.00 0.01 -0.01 7 6 0.01 -0.02 0.04 -0.02 -0.08 0.05 -0.00 0.02 0.01 8 1 0.06 0.03 -0.10 0.34 0.06 -0.05 -0.12 -0.01 -0.06 9 1 -0.22 0.04 -0.12 -0.47 0.14 -0.16 0.03 -0.04 -0.03 10 1 0.24 0.02 -0.02 0.20 0.12 -0.04 0.09 -0.05 0.01 11 1 0.14 -0.09 0.01 0.14 -0.21 0.02 0.09 -0.13 0.01 12 1 0.17 0.22 -0.09 -0.11 0.14 -0.04 -0.06 -0.26 -0.45 13 1 0.05 -0.19 0.07 0.06 0.08 0.02 0.07 0.32 0.53 14 1 0.04 -0.15 0.03 0.18 -0.10 -0.14 -0.00 0.20 0.29 15 1 -0.24 0.12 0.01 -0.10 -0.12 0.05 0.04 -0.12 -0.31 16 6 0.05 -0.06 0.02 -0.05 0.04 0.04 0.00 0.00 0.03 17 1 0.00 0.28 0.17 0.00 -0.19 -0.24 0.00 0.04 0.01 18 1 -0.17 -0.15 -0.41 0.16 0.13 0.25 -0.01 -0.00 -0.04 19 1 -0.04 0.21 0.15 0.12 -0.00 0.08 0.02 0.06 0.07 20 1 0.31 -0.07 0.12 -0.16 0.04 -0.03 -0.05 0.04 -0.01 19 20 21 A A A Frequencies -- 982.2302 988.6403 1003.2893 Red. masses -- 1.4953 1.4616 1.7599 Frc consts -- 0.8500 0.8417 1.0437 IR Inten -- 1.2210 1.1710 3.2159 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.08 0.04 0.05 0.07 -0.03 0.00 -0.01 2 6 -0.01 -0.00 -0.05 -0.04 0.02 0.06 0.05 0.05 0.02 3 6 -0.05 0.03 0.04 0.04 -0.08 -0.06 -0.10 0.07 -0.09 4 6 0.01 -0.06 -0.04 0.01 0.06 -0.01 0.01 -0.11 0.11 5 6 0.03 0.04 0.01 -0.02 0.01 -0.03 0.06 0.01 -0.03 6 6 -0.04 -0.01 0.04 -0.02 -0.00 0.03 0.00 -0.03 -0.00 7 6 0.04 -0.06 -0.02 0.03 -0.04 -0.02 -0.02 -0.04 0.02 8 1 0.39 0.02 0.16 0.29 0.02 0.12 0.18 0.03 -0.01 9 1 -0.06 0.12 0.08 -0.04 0.09 0.06 -0.22 0.07 -0.06 10 1 -0.21 0.14 -0.01 -0.16 0.10 -0.01 0.05 0.07 -0.02 11 1 -0.33 0.18 0.03 -0.23 0.16 0.01 0.05 -0.03 -0.01 12 1 0.02 -0.11 -0.30 -0.06 0.07 0.13 0.32 0.14 -0.03 13 1 0.18 0.13 0.41 -0.05 -0.01 -0.18 0.17 -0.40 -0.07 14 1 -0.05 -0.11 -0.28 0.01 0.12 0.62 -0.10 0.43 0.09 15 1 0.00 0.13 0.23 -0.12 -0.23 -0.42 0.32 0.09 -0.23 16 6 -0.02 -0.02 -0.08 -0.01 -0.03 -0.06 -0.05 0.04 0.01 17 1 -0.02 -0.08 -0.09 -0.01 -0.02 -0.04 -0.00 -0.17 -0.18 18 1 0.01 -0.01 0.02 -0.03 -0.04 -0.07 0.12 0.11 0.22 19 1 -0.02 -0.10 -0.12 -0.03 -0.04 -0.08 0.08 -0.05 0.00 20 1 0.13 -0.03 0.07 0.09 0.00 0.07 -0.04 0.01 -0.01 22 23 24 A A A Frequencies -- 1034.2330 1101.0934 1108.0837 Red. masses -- 1.7804 1.6868 2.0343 Frc consts -- 1.1220 1.2049 1.4717 IR Inten -- 2.2968 4.5148 2.2190 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.13 0.01 0.08 -0.05 -0.01 -0.04 -0.03 0.17 2 6 -0.01 -0.02 0.02 -0.04 0.07 0.01 -0.03 0.02 -0.06 3 6 -0.06 -0.00 0.01 0.02 -0.04 0.01 0.05 0.00 -0.00 4 6 0.00 0.02 -0.01 -0.03 -0.02 0.02 -0.04 -0.04 0.02 5 6 0.01 -0.06 0.06 -0.03 0.05 -0.03 -0.00 0.03 0.06 6 6 0.11 -0.02 -0.04 0.12 -0.05 0.04 0.14 -0.01 -0.08 7 6 -0.10 -0.02 0.02 -0.05 0.06 -0.07 -0.08 -0.02 0.01 8 1 0.01 0.04 -0.11 -0.26 -0.03 0.05 -0.03 0.02 -0.08 9 1 -0.32 0.05 -0.13 0.23 -0.05 0.08 -0.25 0.03 -0.11 10 1 0.10 0.04 -0.04 -0.29 -0.08 0.01 0.03 0.04 -0.03 11 1 0.32 -0.04 -0.06 0.08 -0.01 0.04 0.37 0.28 -0.18 12 1 -0.10 -0.14 0.05 -0.21 -0.02 0.03 -0.11 -0.09 -0.05 13 1 -0.04 0.02 -0.04 0.11 -0.09 0.09 -0.17 0.03 -0.03 14 1 -0.06 -0.03 -0.04 0.01 -0.15 0.01 0.04 -0.01 0.13 15 1 -0.11 -0.05 0.05 -0.10 0.01 -0.06 0.06 0.10 0.01 16 6 -0.06 -0.07 -0.02 -0.08 0.05 -0.00 0.05 0.04 -0.10 17 1 -0.03 -0.02 -0.34 -0.02 -0.26 -0.29 0.01 -0.03 0.29 18 1 0.06 -0.02 -0.27 0.20 0.17 0.33 -0.11 -0.03 0.19 19 1 0.12 0.19 0.21 0.17 -0.10 0.01 -0.18 -0.28 -0.39 20 1 0.16 0.48 0.27 0.41 -0.24 0.05 -0.29 -0.09 -0.02 25 26 27 A A A Frequencies -- 1138.9906 1164.3380 1212.3250 Red. masses -- 1.9980 1.4652 1.1073 Frc consts -- 1.5271 1.1704 0.9589 IR Inten -- 0.7194 0.8426 1.2898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.06 -0.04 0.09 0.08 -0.00 0.03 0.00 2 6 -0.00 0.00 -0.01 0.02 -0.02 -0.01 0.03 0.03 -0.03 3 6 0.04 0.02 -0.01 0.00 0.02 -0.01 -0.01 -0.03 0.01 4 6 -0.01 -0.03 0.02 0.03 -0.00 0.00 0.02 -0.02 -0.00 5 6 -0.01 -0.00 -0.05 -0.01 0.03 -0.03 -0.05 0.01 -0.01 6 6 0.17 0.04 0.14 -0.03 -0.11 -0.00 -0.02 -0.01 -0.00 7 6 -0.07 -0.05 -0.11 0.01 0.06 0.00 0.01 0.01 0.01 8 1 0.15 -0.02 0.18 -0.25 -0.02 -0.03 -0.04 -0.00 -0.01 9 1 0.01 0.12 0.15 0.19 -0.10 -0.00 0.04 -0.02 -0.00 10 1 -0.55 0.11 -0.04 0.07 -0.14 0.03 0.04 -0.03 0.01 11 1 0.02 -0.17 0.21 -0.03 -0.26 0.04 -0.08 -0.15 0.05 12 1 -0.09 0.01 0.07 -0.29 -0.05 0.11 -0.30 -0.05 0.12 13 1 0.06 -0.03 0.11 0.43 -0.30 0.08 0.23 -0.15 0.07 14 1 0.05 0.21 -0.07 0.03 0.41 -0.12 -0.04 -0.48 0.25 15 1 0.01 0.02 0.02 -0.29 -0.14 0.06 0.56 0.29 -0.08 16 6 0.05 -0.05 0.04 0.03 -0.02 -0.05 0.00 -0.01 -0.01 17 1 0.01 0.18 0.13 0.00 0.06 0.10 0.00 0.02 -0.00 18 1 -0.08 -0.10 -0.22 -0.10 -0.07 -0.07 -0.01 -0.01 -0.03 19 1 -0.06 0.15 0.12 -0.10 -0.05 -0.12 -0.02 0.01 -0.01 20 1 -0.37 0.17 -0.10 0.02 0.06 0.10 -0.17 0.20 0.03 28 29 30 A A A Frequencies -- 1225.9013 1324.1599 1332.5407 Red. masses -- 1.2374 1.3157 1.4971 Frc consts -- 1.0957 1.3593 1.5662 IR Inten -- 1.7827 1.8094 3.1112 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.06 -0.10 0.02 -0.01 -0.01 0.12 -0.00 2 6 0.00 -0.01 -0.01 0.03 -0.02 0.02 0.03 -0.00 -0.00 3 6 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.01 0.00 -0.00 4 6 -0.03 0.01 0.00 0.01 0.01 -0.01 -0.02 -0.00 0.00 5 6 0.02 0.01 -0.04 0.00 -0.00 0.02 0.01 0.03 0.02 6 6 0.01 -0.08 0.03 -0.07 0.05 0.01 -0.03 -0.13 0.04 7 6 -0.00 0.04 -0.02 0.01 -0.03 -0.05 0.00 0.03 -0.04 8 1 -0.13 -0.02 0.02 0.15 -0.02 0.09 -0.06 -0.02 0.07 9 1 0.14 -0.05 0.03 0.07 0.05 0.09 0.14 -0.04 0.02 10 1 -0.07 -0.09 0.02 -0.14 0.06 -0.04 -0.08 -0.10 0.01 11 1 0.01 -0.49 0.15 0.62 -0.14 -0.03 0.38 0.51 -0.19 12 1 0.54 0.22 -0.19 -0.03 -0.02 0.02 0.15 0.05 -0.10 13 1 -0.34 0.23 -0.06 0.00 0.01 -0.02 -0.02 -0.02 -0.03 14 1 -0.03 -0.15 0.10 -0.02 -0.04 -0.00 -0.03 -0.15 0.09 15 1 0.07 0.02 0.01 0.15 0.02 -0.02 0.08 0.02 -0.02 16 6 0.00 0.01 -0.04 0.04 0.01 -0.02 -0.01 -0.06 0.03 17 1 -0.00 -0.03 0.00 0.02 0.03 0.09 -0.02 0.11 -0.09 18 1 -0.02 -0.00 0.02 -0.09 -0.04 0.02 0.02 -0.04 -0.16 19 1 -0.03 -0.06 -0.09 -0.10 -0.04 -0.11 -0.01 0.14 0.16 20 1 -0.08 0.20 0.12 0.57 -0.07 0.30 -0.14 -0.36 -0.39 31 32 33 A A A Frequencies -- 1354.4200 1375.3136 1410.2985 Red. masses -- 1.5292 1.3234 1.5284 Frc consts -- 1.6529 1.4749 1.7911 IR Inten -- 1.0481 2.8053 2.0289 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.07 0.04 -0.04 -0.07 -0.08 0.08 -0.01 -0.00 2 6 -0.00 0.01 -0.02 0.02 0.01 0.01 -0.11 -0.01 -0.01 3 6 0.02 0.04 -0.02 0.01 0.01 -0.00 0.02 -0.06 0.04 4 6 0.00 0.03 -0.02 -0.02 0.02 -0.01 0.05 -0.03 0.01 5 6 -0.05 -0.03 0.04 -0.03 -0.00 0.02 0.04 0.04 -0.03 6 6 -0.10 0.06 0.01 0.00 -0.09 0.06 -0.09 -0.03 0.04 7 6 0.01 -0.02 -0.04 0.01 0.02 -0.01 0.03 0.01 -0.02 8 1 0.11 -0.01 0.10 -0.08 -0.02 0.03 -0.07 -0.04 0.07 9 1 0.08 0.05 0.10 0.02 -0.02 -0.02 0.02 0.04 0.01 10 1 -0.08 0.03 -0.03 -0.04 -0.07 0.02 -0.07 -0.05 0.01 11 1 0.53 -0.15 -0.00 -0.07 0.54 -0.12 0.23 0.09 -0.04 12 1 0.14 0.03 -0.04 0.22 0.07 -0.10 -0.26 -0.06 0.09 13 1 0.33 -0.20 0.06 0.16 -0.10 0.02 -0.28 0.20 -0.09 14 1 0.01 -0.11 0.07 0.00 -0.10 0.03 0.06 0.49 -0.23 15 1 -0.30 -0.10 0.06 -0.07 -0.05 -0.00 0.35 0.20 -0.06 16 6 -0.03 0.02 0.00 0.03 0.02 -0.03 -0.03 -0.01 -0.04 17 1 -0.01 -0.13 -0.07 0.01 0.02 0.16 -0.04 0.04 0.15 18 1 0.04 0.05 0.01 -0.03 -0.00 0.12 0.12 0.06 0.17 19 1 0.09 -0.09 -0.02 -0.02 0.01 -0.05 0.14 0.09 0.10 20 1 -0.46 0.18 -0.10 0.03 0.57 0.39 -0.16 0.26 0.04 34 35 36 A A A Frequencies -- 1428.9142 1436.9897 1460.0624 Red. masses -- 1.2525 1.2753 1.6190 Frc consts -- 1.5067 1.5516 2.0335 IR Inten -- 3.8059 1.9403 0.8582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.00 0.00 -0.00 0.01 0.03 0.01 2 6 0.02 -0.01 0.00 -0.03 -0.00 0.00 -0.09 -0.01 -0.00 3 6 0.00 0.01 -0.00 0.02 -0.03 0.01 0.06 -0.10 0.05 4 6 -0.02 0.02 -0.01 -0.01 0.03 -0.01 -0.05 0.11 -0.05 5 6 -0.03 -0.02 0.02 -0.02 -0.01 0.01 -0.07 -0.06 0.05 6 6 0.02 0.02 -0.02 0.03 -0.00 -0.00 0.04 0.01 -0.02 7 6 0.02 -0.01 0.01 -0.14 0.01 -0.02 0.04 -0.00 0.02 8 1 -0.07 -0.02 -0.08 0.50 0.18 0.12 -0.16 -0.04 -0.12 9 1 -0.07 0.04 -0.02 0.44 -0.24 0.24 -0.14 0.03 -0.11 10 1 -0.07 0.08 0.00 0.52 -0.09 -0.12 -0.18 0.06 0.04 11 1 -0.01 -0.12 0.02 -0.04 0.01 0.00 -0.04 -0.02 -0.01 12 1 0.14 0.03 -0.04 0.11 0.03 -0.05 0.43 0.10 -0.16 13 1 0.15 -0.09 0.03 0.09 -0.04 0.02 0.38 -0.19 0.05 14 1 -0.00 -0.08 0.05 0.03 0.12 -0.06 0.10 0.33 -0.16 15 1 -0.03 -0.03 0.01 0.12 0.07 -0.02 0.38 0.21 -0.06 16 6 -0.03 -0.07 -0.11 -0.00 -0.01 -0.01 0.00 0.01 0.03 17 1 -0.10 0.25 0.43 -0.01 0.01 0.07 0.02 -0.01 -0.15 18 1 0.21 0.05 0.49 0.01 -0.00 0.06 -0.01 -0.00 -0.15 19 1 0.19 0.42 0.31 0.04 0.06 0.05 -0.07 -0.11 -0.08 20 1 0.05 -0.13 -0.05 0.02 -0.02 -0.00 0.09 -0.12 -0.05 37 38 39 A A A Frequencies -- 1522.4333 1525.8727 1530.1999 Red. masses -- 1.0481 1.0519 1.0474 Frc consts -- 1.4312 1.4429 1.4450 IR Inten -- 3.2357 6.3614 5.8047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 -0.01 0.02 -0.00 -0.02 0.01 -0.00 2 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 4 6 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 6 6 0.00 -0.02 -0.00 0.02 0.00 -0.02 -0.00 0.01 0.01 7 6 -0.01 -0.03 -0.01 0.01 0.00 -0.03 0.00 0.02 0.03 8 1 -0.21 -0.08 -0.02 -0.15 -0.14 0.45 0.26 0.14 -0.19 9 1 0.06 0.23 0.33 -0.20 0.30 0.11 0.04 -0.35 -0.35 10 1 0.20 0.30 -0.12 0.21 -0.23 -0.01 -0.28 -0.17 0.11 11 1 -0.02 0.03 -0.01 -0.06 -0.01 -0.01 0.03 -0.00 0.01 12 1 0.01 0.00 -0.01 0.03 0.00 -0.01 -0.01 -0.00 0.01 13 1 -0.00 -0.00 -0.00 0.03 -0.02 0.01 -0.00 0.00 0.00 14 1 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.02 0.01 15 1 -0.00 -0.01 -0.00 0.02 0.01 -0.00 0.00 -0.01 0.00 16 6 -0.04 -0.01 0.02 -0.01 0.03 -0.02 -0.04 0.01 -0.00 17 1 -0.07 0.35 0.12 0.00 -0.38 0.30 -0.05 -0.06 0.33 18 1 0.46 0.21 -0.26 -0.22 -0.08 -0.19 0.15 0.09 -0.32 19 1 0.18 -0.36 -0.12 0.39 -0.03 0.13 0.43 -0.27 0.02 20 1 0.03 0.02 0.05 0.04 -0.06 -0.03 0.03 -0.01 0.01 40 41 42 A A A Frequencies -- 1541.5685 1653.1952 1719.9675 Red. masses -- 1.0522 7.6989 5.5665 Frc consts -- 1.4732 12.3973 9.7023 IR Inten -- 0.3275 1.2024 0.7413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.01 -0.05 0.00 -0.04 -0.02 0.02 2 6 0.00 0.00 -0.00 0.24 0.28 -0.10 0.22 0.22 -0.09 3 6 -0.00 -0.00 0.00 -0.11 -0.34 0.15 -0.18 -0.25 0.11 4 6 0.00 -0.00 0.00 -0.37 0.15 -0.02 0.32 -0.04 -0.03 5 6 0.00 0.01 -0.00 0.38 -0.03 -0.06 -0.31 0.01 0.06 6 6 -0.00 -0.03 0.01 -0.05 0.01 0.02 0.05 0.01 -0.01 7 6 -0.00 -0.04 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 8 1 -0.12 0.04 -0.47 0.07 0.02 0.01 -0.00 -0.00 0.00 9 1 0.22 -0.03 0.22 -0.01 -0.02 -0.01 0.00 0.00 -0.00 10 1 -0.04 0.55 -0.10 0.01 -0.01 0.00 -0.02 -0.00 -0.00 11 1 0.01 0.04 -0.01 0.04 -0.05 0.01 -0.01 0.02 0.00 12 1 -0.01 0.00 -0.00 -0.13 -0.23 0.18 0.15 0.20 -0.17 13 1 -0.02 0.01 -0.00 0.05 -0.16 0.11 -0.19 0.34 -0.18 14 1 -0.00 0.01 -0.00 -0.12 0.12 -0.07 -0.18 0.35 -0.17 15 1 0.01 0.01 -0.00 -0.30 0.06 -0.07 -0.31 0.02 -0.05 16 6 0.01 0.03 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 17 1 0.03 -0.39 0.13 -0.01 0.04 0.01 -0.01 0.02 0.02 18 1 -0.31 -0.12 -0.06 0.03 0.01 0.06 0.02 0.00 -0.01 19 1 0.18 0.08 0.11 -0.00 0.02 0.01 0.02 -0.01 0.00 20 1 -0.02 0.01 -0.02 -0.29 0.12 -0.03 -0.14 -0.04 -0.06 43 44 45 A A A Frequencies -- 2952.5860 3029.8558 3044.8571 Red. masses -- 1.0813 1.0840 1.0356 Frc consts -- 5.5541 5.8628 5.6567 IR Inten -- 30.2199 30.4712 26.4704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.03 0.04 -0.06 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.01 -0.02 -0.08 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 0.00 8 1 0.01 -0.03 -0.00 0.01 -0.05 -0.01 -0.16 0.53 0.11 9 1 0.01 0.02 -0.01 0.03 0.05 -0.04 -0.30 -0.35 0.32 10 1 -0.01 -0.01 -0.04 0.00 0.00 0.03 -0.09 -0.11 -0.48 11 1 0.12 0.27 0.95 0.01 0.03 0.09 0.00 0.00 0.01 12 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 -0.02 0.04 -0.01 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 17 1 0.00 0.00 0.00 0.06 0.00 0.01 0.21 0.02 0.02 18 1 -0.00 0.00 -0.00 -0.03 0.05 -0.00 -0.08 0.17 -0.00 19 1 -0.00 -0.00 0.01 0.02 0.03 -0.05 -0.06 -0.08 0.12 20 1 0.04 0.05 -0.07 -0.41 -0.50 0.74 -0.03 -0.04 0.05 46 47 48 A A A Frequencies -- 3050.2889 3107.0118 3112.0808 Red. masses -- 1.0350 1.1024 1.1024 Frc consts -- 5.6736 6.2703 6.2904 IR Inten -- 29.6979 32.4171 26.9615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.02 0.00 0.00 -0.01 -0.09 -0.00 0.01 0.02 -0.04 8 1 0.06 -0.19 -0.04 -0.23 0.70 0.14 0.02 -0.06 -0.02 9 1 0.10 0.12 -0.11 0.31 0.35 -0.34 -0.20 -0.24 0.21 10 1 0.02 0.03 0.14 0.04 0.02 0.20 0.06 0.07 0.31 11 1 -0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.02 12 1 -0.01 0.01 -0.00 0.01 -0.02 0.01 -0.00 0.01 -0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.03 -0.04 0.02 -0.01 0.00 0.06 -0.05 0.01 17 1 0.54 0.05 0.04 -0.17 -0.02 -0.01 -0.53 -0.06 -0.05 18 1 -0.24 0.52 -0.01 -0.06 0.15 -0.00 -0.26 0.60 0.00 19 1 -0.18 -0.27 0.40 -0.00 -0.01 0.01 0.06 0.06 -0.11 20 1 0.02 0.03 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 3118.5668 3125.9042 3160.3808 Red. masses -- 1.1016 1.1028 1.0839 Frc consts -- 6.3121 6.3490 6.3784 IR Inten -- 31.0854 26.8285 4.5152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 0.01 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.02 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 0.02 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 0.01 -0.01 -0.08 -0.00 0.01 0.01 0.00 -0.00 0.00 8 1 -0.07 0.22 0.03 0.02 -0.07 -0.01 -0.01 0.02 0.00 9 1 -0.22 -0.26 0.21 0.01 0.01 -0.01 0.00 0.00 -0.00 10 1 0.14 0.16 0.72 -0.02 -0.03 -0.13 -0.00 -0.00 -0.01 11 1 0.01 0.01 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.27 0.51 -0.25 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.27 -0.31 0.24 14 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.42 -0.02 0.02 15 1 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.19 0.37 -0.16 16 6 -0.02 0.03 -0.02 0.06 0.05 -0.05 -0.00 -0.00 0.00 17 1 0.22 0.03 0.02 -0.53 -0.04 -0.06 0.01 0.00 0.00 18 1 0.14 -0.32 -0.00 0.10 -0.17 -0.01 -0.00 0.01 0.00 19 1 -0.08 -0.10 0.17 -0.27 -0.40 0.63 0.00 0.00 -0.01 20 1 -0.01 -0.02 0.03 -0.04 -0.05 0.07 0.01 0.01 -0.01 52 53 54 A A A Frequencies -- 3165.3325 3181.9090 3193.6760 Red. masses -- 1.0862 1.0960 1.0980 Frc consts -- 6.4120 6.5380 6.5985 IR Inten -- 3.5416 53.0905 31.8561 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 0.02 -0.05 0.02 -0.02 0.04 -0.02 -0.01 0.03 -0.01 3 6 -0.03 0.00 -0.00 -0.05 -0.00 -0.00 -0.06 0.00 -0.00 4 6 -0.01 -0.01 0.01 0.03 0.03 -0.02 -0.03 -0.04 0.03 5 6 -0.02 0.04 -0.02 -0.02 0.03 -0.01 0.02 -0.02 0.01 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.01 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.25 -0.46 0.23 0.18 -0.34 0.16 -0.14 0.25 -0.12 13 1 0.13 0.15 -0.11 -0.32 -0.36 0.27 0.37 0.42 -0.32 14 1 0.41 -0.02 0.02 0.52 -0.02 0.03 0.61 -0.03 0.03 15 1 -0.28 0.55 -0.24 0.21 -0.41 0.18 0.14 -0.27 0.12 16 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 18 1 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 19 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 20 1 0.02 0.02 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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: 108.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 624.714397 871.701057 1238.503937 X 0.999895 -0.014511 -0.000503 Y 0.014513 0.999886 0.004271 Z 0.000441 -0.004278 0.999991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13865 0.09936 0.06993 Rotational constants (GHZ): 2.88891 2.07037 1.45719 Zero-point vibrational energy 471045.7 (Joules/Mol) 112.58261 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 162.76 282.47 345.27 362.64 428.66 (Kelvin) 469.82 562.87 662.42 712.18 834.90 926.65 1018.01 1081.38 1145.19 1212.41 1335.76 1351.11 1400.00 1413.21 1422.43 1443.51 1488.03 1584.23 1594.29 1638.75 1675.22 1744.27 1763.80 1905.17 1917.23 1948.71 1978.77 2029.10 2055.89 2067.51 2100.70 2190.44 2195.39 2201.62 2217.97 2378.58 2474.65 4248.11 4359.29 4380.87 4388.69 4470.30 4477.59 4486.92 4497.48 4547.08 4554.21 4578.06 4594.99 Zero-point correction= 0.179412 (Hartree/Particle) Thermal correction to Energy= 0.187263 Thermal correction to Enthalpy= 0.188207 Thermal correction to Gibbs Free Energy= 0.147814 Sum of electronic and zero-point Energies= -311.866306 Sum of electronic and thermal Energies= -311.858455 Sum of electronic and thermal Enthalpies= -311.857511 Sum of electronic and thermal Free Energies= -311.897904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.509 30.945 85.014 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.950 Rotational 0.889 2.981 28.002 Vibrational 115.732 24.983 17.062 Vibration 1 0.607 1.939 3.215 Vibration 2 0.636 1.845 2.167 Vibration 3 0.657 1.779 1.803 Vibration 4 0.664 1.759 1.716 Vibration 5 0.691 1.678 1.428 Vibration 6 0.710 1.622 1.277 Vibration 7 0.759 1.489 0.996 Vibration 8 0.818 1.338 0.765 Vibration 9 0.851 1.261 0.671 Vibration 10 0.937 1.074 0.485 Q Log10(Q) Ln(Q) Total Bot 0.102365D-67 -67.989847 -156.552407 Total V=0 0.341811D+15 14.533786 33.465279 Vib (Bot) 0.788277D-81 -81.103321 -186.747298 Vib (Bot) 1 0.180933D+01 0.257519 0.592959 Vib (Bot) 2 0.101704D+01 0.007339 0.016900 Vib (Bot) 3 0.817100D+00 -0.087725 -0.201994 Vib (Bot) 4 0.773600D+00 -0.111484 -0.256701 Vib (Bot) 5 0.639056D+00 -0.194461 -0.447763 Vib (Bot) 6 0.573410D+00 -0.241535 -0.556154 Vib (Bot) 7 0.458512D+00 -0.338650 -0.779769 Vib (Bot) 8 0.369303D+00 -0.432617 -0.996137 Vib (Bot) 9 0.333509D+00 -0.476893 -1.098086 Vib (Bot) 10 0.262522D+00 -0.580835 -1.337422 Vib (V=0) 0.263215D+02 1.420311 3.270388 Vib (V=0) 1 0.237715D+01 0.376057 0.865902 Vib (V=0) 2 0.163330D+01 0.213067 0.490605 Vib (V=0) 3 0.145794D+01 0.163740 0.377026 Vib (V=0) 4 0.142112D+01 0.152630 0.351443 Vib (V=0) 5 0.131141D+01 0.117740 0.271106 Vib (V=0) 6 0.126079D+01 0.100642 0.231737 Vib (V=0) 7 0.117840D+01 0.071294 0.164162 Vib (V=0) 8 0.112160D+01 0.049837 0.114755 Vib (V=0) 9 0.110102D+01 0.041796 0.096239 Vib (V=0) 10 0.106473D+01 0.027239 0.062719 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441729D+08 7.645156 17.603621 Rotational 0.293981D+06 5.468319 12.591269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014139 -0.000007306 0.000011255 2 6 -0.000068233 -0.000013258 0.000018444 3 6 0.000057963 0.000007361 0.000000190 4 6 -0.000033322 0.000012825 0.000066922 5 6 0.000041788 -0.000022030 -0.000035476 6 6 0.000027583 -0.000006961 0.000015120 7 6 -0.000000519 0.000003725 -0.000044331 8 1 -0.000004947 0.000002158 0.000013387 9 1 0.000007754 0.000003847 0.000004249 10 1 -0.000006231 -0.000017616 0.000005133 11 1 -0.000009028 0.000016617 -0.000003987 12 1 -0.000013842 0.000000672 0.000006308 13 1 0.000008289 -0.000002356 -0.000023772 14 1 -0.000023348 -0.000001411 -0.000007243 15 1 0.000015225 0.000002649 -0.000007577 16 6 -0.000016910 0.000020617 -0.000021768 17 1 0.000006664 0.000000316 0.000010918 18 1 0.000014493 -0.000007146 0.000002277 19 1 -0.000006160 -0.000003043 -0.000001610 20 1 0.000016918 0.000010339 -0.000008438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068233 RMS 0.000020886 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036747 RMS 0.000009518 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 --- 0.00278 0.00335 0.00455 0.00830 0.01219 Eigenvalues --- 0.01693 0.01817 0.02565 0.02650 0.03503 Eigenvalues --- 0.04111 0.04345 0.04518 0.04652 0.04762 Eigenvalues --- 0.04829 0.04917 0.05347 0.05932 0.09862 Eigenvalues --- 0.10950 0.11069 0.12275 0.12299 0.12492 Eigenvalues --- 0.12652 0.13222 0.14344 0.15193 0.15586 Eigenvalues --- 0.16648 0.18232 0.18564 0.18852 0.24707 Eigenvalues --- 0.26190 0.27242 0.28396 0.29535 0.31516 Eigenvalues --- 0.32408 0.32999 0.33558 0.33657 0.33804 Eigenvalues --- 0.33964 0.34617 0.34756 0.35509 0.35563 Eigenvalues --- 0.35831 0.35861 0.56061 0.57142 Angle between quadratic step and forces= 63.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024055 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86890 0.00001 0.00000 0.00003 0.00003 2.86893 R2 2.93467 0.00002 0.00000 0.00005 0.00005 2.93472 R3 2.91869 0.00001 0.00000 0.00005 0.00005 2.91874 R4 2.07638 -0.00002 0.00000 -0.00005 -0.00005 2.07634 R5 2.53951 0.00003 0.00000 0.00008 0.00008 2.53959 R6 2.05721 -0.00002 0.00000 -0.00006 -0.00006 2.05716 R7 2.76971 -0.00001 0.00000 -0.00006 -0.00006 2.76964 R8 2.05581 -0.00001 0.00000 -0.00001 -0.00001 2.05579 R9 2.53808 0.00004 0.00000 0.00009 0.00009 2.53817 R10 2.05565 -0.00001 0.00000 -0.00002 -0.00002 2.05563 R11 2.86487 0.00001 0.00000 -0.00002 -0.00002 2.86485 R12 2.05752 -0.00001 0.00000 -0.00005 -0.00005 2.05747 R13 2.90040 0.00002 0.00000 0.00008 0.00008 2.90047 R14 2.08895 -0.00002 0.00000 -0.00004 -0.00004 2.08891 R15 2.07219 -0.00001 0.00000 -0.00003 -0.00003 2.07216 R16 2.07198 -0.00001 0.00000 -0.00003 -0.00003 2.07195 R17 2.07022 -0.00002 0.00000 -0.00006 -0.00006 2.07017 R18 2.07041 -0.00001 0.00000 -0.00004 -0.00004 2.07038 R19 2.07124 -0.00001 0.00000 -0.00004 -0.00004 2.07121 R20 2.06998 -0.00001 0.00000 -0.00002 -0.00002 2.06996 A1 1.91753 0.00000 0.00000 -0.00005 -0.00005 1.91748 A2 1.90316 -0.00000 0.00000 0.00002 0.00002 1.90318 A3 1.89953 0.00000 0.00000 0.00013 0.00013 1.89966 A4 1.99887 0.00001 0.00000 0.00006 0.00006 1.99893 A5 1.86727 -0.00001 0.00000 -0.00010 -0.00010 1.86717 A6 1.87472 -0.00000 0.00000 -0.00007 -0.00007 1.87465 A7 2.11450 -0.00001 0.00000 -0.00012 -0.00012 2.11438 A8 2.05925 0.00001 0.00000 0.00010 0.00010 2.05934 A9 2.10494 0.00000 0.00000 0.00001 0.00001 2.10494 A10 2.10446 0.00001 0.00000 0.00006 0.00006 2.10452 A11 2.10691 -0.00003 0.00000 -0.00022 -0.00022 2.10669 A12 2.07145 0.00002 0.00000 0.00016 0.00016 2.07161 A13 2.09792 0.00000 0.00000 0.00002 0.00002 2.09793 A14 2.07300 0.00003 0.00000 0.00022 0.00022 2.07323 A15 2.11225 -0.00003 0.00000 -0.00024 -0.00024 2.11201 A16 2.10342 -0.00001 0.00000 -0.00008 -0.00008 2.10334 A17 2.11071 0.00000 0.00000 0.00003 0.00003 2.11073 A18 2.06725 0.00000 0.00000 0.00006 0.00006 2.06731 A19 1.94295 0.00000 0.00000 0.00002 0.00002 1.94297 A20 1.98567 -0.00000 0.00000 0.00000 0.00000 1.98567 A21 1.84171 -0.00001 0.00000 -0.00017 -0.00017 1.84155 A22 1.96206 0.00000 0.00000 0.00015 0.00015 1.96221 A23 1.85150 0.00000 0.00000 0.00004 0.00004 1.85154 A24 1.86888 -0.00000 0.00000 -0.00007 -0.00007 1.86880 A25 1.92719 -0.00001 0.00000 -0.00010 -0.00010 1.92709 A26 1.94261 0.00000 0.00000 -0.00003 -0.00003 1.94258 A27 1.95197 0.00000 0.00000 0.00002 0.00002 1.95199 A28 1.87925 0.00001 0.00000 0.00005 0.00005 1.87930 A29 1.87577 0.00001 0.00000 0.00006 0.00006 1.87582 A30 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A31 1.95016 0.00000 0.00000 0.00002 0.00002 1.95018 A32 1.92466 -0.00001 0.00000 -0.00006 -0.00006 1.92460 A33 1.93504 0.00000 0.00000 -0.00001 -0.00001 1.93503 A34 1.87815 0.00001 0.00000 0.00009 0.00009 1.87824 A35 1.89250 -0.00000 0.00000 -0.00000 -0.00000 1.89250 A36 1.88099 -0.00000 0.00000 -0.00004 -0.00004 1.88095 D1 0.56424 0.00000 0.00000 0.00031 0.00031 0.56455 D2 -2.67853 0.00000 0.00000 0.00008 0.00008 -2.67845 D3 -1.63967 -0.00000 0.00000 0.00024 0.00024 -1.63943 D4 1.40075 -0.00001 0.00000 0.00001 0.00001 1.40076 D5 2.60344 0.00000 0.00000 0.00023 0.00023 2.60367 D6 -0.63933 -0.00000 0.00000 0.00001 0.00001 -0.63932 D7 -0.78961 -0.00000 0.00000 -0.00022 -0.00022 -0.78983 D8 -3.02819 -0.00001 0.00000 -0.00044 -0.00044 -3.02864 D9 1.21139 -0.00000 0.00000 -0.00025 -0.00025 1.21114 D10 1.35901 0.00000 0.00000 -0.00018 -0.00018 1.35883 D11 -0.87957 -0.00001 0.00000 -0.00040 -0.00040 -0.87998 D12 -2.92318 0.00000 0.00000 -0.00021 -0.00021 -2.92339 D13 -2.84892 -0.00000 0.00000 -0.00029 -0.00029 -2.84921 D14 1.19569 -0.00001 0.00000 -0.00052 -0.00052 1.19517 D15 -0.84791 -0.00000 0.00000 -0.00033 -0.00033 -0.84824 D16 -3.03013 0.00000 0.00000 0.00006 0.00006 -3.03007 D17 -0.94209 0.00001 0.00000 0.00015 0.00015 -0.94194 D18 1.13976 0.00000 0.00000 0.00005 0.00005 1.13981 D19 1.09671 -0.00000 0.00000 0.00006 0.00006 1.09677 D20 -3.09843 -0.00000 0.00000 0.00014 0.00014 -3.09829 D21 -1.01658 -0.00001 0.00000 0.00005 0.00005 -1.01653 D22 -0.97435 0.00000 0.00000 0.00019 0.00019 -0.97416 D23 1.11369 0.00001 0.00000 0.00028 0.00028 1.11397 D24 -3.08765 0.00000 0.00000 0.00019 0.00019 -3.08746 D25 -0.04696 -0.00001 0.00000 -0.00022 -0.00022 -0.04718 D26 3.06521 -0.00000 0.00000 -0.00008 -0.00008 3.06513 D27 -3.08475 -0.00000 0.00000 0.00001 0.00001 -3.08474 D28 0.02743 0.00000 0.00000 0.00015 0.00015 0.02758 D29 -0.24229 0.00000 0.00000 -0.00004 -0.00004 -0.24232 D30 2.90472 0.00000 0.00000 -0.00000 -0.00000 2.90472 D31 2.92814 -0.00000 0.00000 -0.00017 -0.00017 2.92797 D32 -0.20804 -0.00000 0.00000 -0.00014 -0.00014 -0.20818 D33 -0.05724 0.00001 0.00000 0.00016 0.00016 -0.05707 D34 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D35 3.07882 0.00001 0.00000 0.00013 0.00013 3.07895 D36 0.00283 0.00000 0.00000 -0.00003 -0.00003 0.00280 D37 0.58293 -0.00001 0.00000 -0.00003 -0.00003 0.58290 D38 2.83411 -0.00000 0.00000 0.00011 0.00011 2.83422 D39 -1.41199 -0.00000 0.00000 0.00013 0.00013 -1.41186 D40 -2.62265 -0.00000 0.00000 0.00012 0.00012 -2.62253 D41 -0.37147 0.00000 0.00000 0.00026 0.00026 -0.37121 D42 1.66561 0.00000 0.00000 0.00028 0.00028 1.66589 D43 -3.01960 0.00001 0.00000 -0.00009 -0.00009 -3.01969 D44 -0.93341 0.00001 0.00000 -0.00011 -0.00011 -0.93352 D45 1.17567 0.00001 0.00000 -0.00011 -0.00011 1.17556 D46 1.03484 -0.00000 0.00000 -0.00026 -0.00026 1.03458 D47 3.12102 -0.00000 0.00000 -0.00027 -0.00027 3.12075 D48 -1.05308 -0.00000 0.00000 -0.00028 -0.00028 -1.05336 D49 -0.99183 -0.00000 0.00000 -0.00034 -0.00034 -0.99218 D50 1.09436 -0.00001 0.00000 -0.00036 -0.00036 1.09399 D51 -3.07975 -0.00000 0.00000 -0.00036 -0.00036 -3.08011 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-3.632762D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5182 -DE/DX = 0.0 ! ! R2 R(1,6) 1.553 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5445 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3439 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0886 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4657 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3431 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.516 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5348 -DE/DX = 0.0 ! ! R14 R(6,11) 1.1054 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0966 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0964 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0955 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0956 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0961 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8664 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.0428 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.8349 -DE/DX = 0.0 ! ! A4 A(6,1,16) 114.5267 -DE/DX = 0.0 ! ! A5 A(6,1,20) 106.9867 -DE/DX = 0.0 ! ! A6 A(16,1,20) 107.4136 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1522 -DE/DX = 0.0 ! ! A8 A(1,2,15) 117.9862 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.6041 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5765 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.7169 -DE/DX = 0.0 ! ! A12 A(4,3,14) 118.6856 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2018 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.7744 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.0231 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5169 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.9347 -DE/DX = 0.0 ! ! A18 A(6,5,12) 118.4448 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.3227 -DE/DX = 0.0 ! ! A20 A(1,6,7) 113.7705 -DE/DX = 0.0 ! ! A21 A(1,6,11) 105.5224 -DE/DX = 0.0 ! ! A22 A(5,6,7) 112.4177 -DE/DX = 0.0 ! ! A23 A(5,6,11) 106.083 -DE/DX = 0.0 ! ! A24 A(7,6,11) 107.0787 -DE/DX = 0.0 ! ! A25 A(6,7,8) 110.4201 -DE/DX = 0.0 ! ! A26 A(6,7,9) 111.3034 -DE/DX = 0.0 ! ! A27 A(6,7,10) 111.8397 -DE/DX = 0.0 ! ! A28 A(8,7,9) 107.673 -DE/DX = 0.0 ! ! A29 A(8,7,10) 107.4734 -DE/DX = 0.0 ! ! A30 A(9,7,10) 107.9508 -DE/DX = 0.0 ! ! A31 A(1,16,17) 111.7359 -DE/DX = 0.0 ! ! A32 A(1,16,18) 110.2749 -DE/DX = 0.0 ! ! A33 A(1,16,19) 110.8696 -DE/DX = 0.0 ! ! A34 A(17,16,18) 107.6103 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.4323 -DE/DX = 0.0 ! ! A36 A(18,16,19) 107.7729 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.3285 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -153.4683 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -93.9462 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 80.2569 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 149.1662 -DE/DX = 0.0 ! ! D6 D(20,1,2,15) -36.6307 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -45.2415 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -173.5026 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 69.4076 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) 77.8653 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) -50.3958 -DE/DX = 0.0 ! ! D12 D(16,1,6,11) -167.4856 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -163.2309 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 68.508 -DE/DX = 0.0 ! ! D15 D(20,1,6,11) -48.5818 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) -173.6137 -DE/DX = 0.0 ! ! D17 D(2,1,16,18) -53.9779 -DE/DX = 0.0 ! ! D18 D(2,1,16,19) 65.3032 -DE/DX = 0.0 ! ! D19 D(6,1,16,17) 62.8371 -DE/DX = 0.0 ! ! D20 D(6,1,16,18) -177.527 -DE/DX = 0.0 ! ! D21 D(6,1,16,19) -58.246 -DE/DX = 0.0 ! ! D22 D(20,1,16,17) -55.8262 -DE/DX = 0.0 ! ! D23 D(20,1,16,18) 63.8096 -DE/DX = 0.0 ! ! D24 D(20,1,16,19) -176.9093 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -2.6909 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) 175.6235 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) -176.7429 -DE/DX = 0.0 ! ! D28 D(15,2,3,14) 1.5714 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -13.882 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 166.4282 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 167.7699 -DE/DX = 0.0 ! ! D32 D(14,3,4,13) -11.9199 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) -3.2794 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) -179.5208 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.4033 -DE/DX = 0.0 ! ! D36 D(13,4,5,12) 0.1619 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 33.3996 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 162.3828 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -80.9009 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -150.2669 -DE/DX = 0.0 ! ! D41 D(12,5,6,7) -21.2837 -DE/DX = 0.0 ! ! D42 D(12,5,6,11) 95.4326 -DE/DX = 0.0 ! ! D43 D(1,6,7,8) -173.0102 -DE/DX = 0.0 ! ! D44 D(1,6,7,9) -53.4804 -DE/DX = 0.0 ! ! D45 D(1,6,7,10) 67.3611 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 59.2917 -DE/DX = 0.0 ! ! D47 D(5,6,7,9) 178.8215 -DE/DX = 0.0 ! ! D48 D(5,6,7,10) -60.337 -DE/DX = 0.0 ! ! D49 D(11,6,7,8) -56.8278 -DE/DX = 0.0 ! ! D50 D(11,6,7,9) 62.7019 -DE/DX = 0.0 ! ! D51 D(11,6,7,10) -176.4565 -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 0.120491D+00 0.306257D+00 0.102156D+01 x -0.621741D-01 -0.158031D+00 -0.527134D+00 y -0.166876D-01 -0.424157D-01 -0.141484D+00 z -0.101853D+00 -0.258883D+00 -0.863542D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.786831D+02 0.116596D+02 0.129731D+02 aniso 0.348153D+02 0.515909D+01 0.574026D+01 xx 0.863236D+02 0.127918D+02 0.142328D+02 yx -0.525651D+01 -0.778934D+00 -0.866681D+00 yy 0.571381D+02 0.846699D+01 0.942079D+01 zx 0.588035D+00 0.871378D-01 0.969539D-01 zy 0.425507D+01 0.630537D+00 0.701567D+00 zz 0.925877D+02 0.137201D+02 0.152656D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02635416 -0.06900590 -0.01975033 6 -1.55383524 0.43150078 -2.36135428 6 -0.46790523 0.76239622 -4.63300400 6 2.28981166 0.75812023 -4.89039152 6 3.76438832 0.95207097 -2.83373451 6 2.60321221 1.31785554 -0.24040242 6 4.45652983 0.68866734 1.90007159 1 6.13960224 1.89109254 1.77590932 1 3.59506212 1.00234139 3.75818840 1 5.09139377 -1.27997900 1.81526310 1 2.15763361 3.35300342 -0.08767134 1 5.81512463 0.96594937 -3.00010298 1 3.10795524 0.60537733 -6.77002258 1 -1.61639467 0.98701311 -6.32322852 1 -3.60104559 0.33487147 -2.18323857 6 0.23291710 -2.95118230 0.39154198 1 1.17732948 -3.40512583 2.17721727 1 -1.65315804 -3.80551389 0.44531405 1 1.28658764 -3.84257357 -1.15118728 1 -0.95089822 0.72577320 1.63090654 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.120491D+00 0.306257D+00 0.102156D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.120491D+00 0.306257D+00 0.102156D+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 0.786831D+02 0.116596D+02 0.129731D+02 aniso 0.348153D+02 0.515909D+01 0.574026D+01 xx 0.879469D+02 0.130324D+02 0.145005D+02 yx 0.510089D+01 0.755874D+00 0.841023D+00 yy 0.571046D+02 0.846204D+01 0.941528D+01 zx 0.326832D+01 0.484316D+00 0.538874D+00 zy -0.397287D+01 -0.588718D+00 -0.655037D+00 zz 0.909978D+02 0.134845D+02 0.150035D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-47\Freq\RB3LYP\6-31G(d)\C8H12\AVANAARTSEN\09-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C8H12\\0,1\C,0.0159125297,0.0370441615,-0.0034189199\C,-0.049976 977,-0.0210602013,1.5121962262\C,1.0688316235,-0.0501095207,2.25608014 87\C,2.3877790965,-0.0855231769,1.6178814606\C,2.4978845149,-0.3680418 723,0.3094639179\C,1.2714422936,-0.7258613998,-0.5067092605\C,1.513293 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OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 17 minutes 2.7 seconds. Elapsed time: 0 days 0 hours 17 minutes 1.8 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 15:12:47 2019.