Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/527700/Gau-22767.inp" -scrdir="/scratch/webmo-13362/527700/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22768. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 27-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) 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=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------- 2,4,4-trimethyl-2-pentene C8H16 in H2O (Product A) -------------------------------------------------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 9 B11 4 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 C 2 B13 1 A12 3 D11 0 H 14 B14 2 A13 1 D12 0 H 14 B15 2 A14 1 D13 0 H 14 B16 2 A15 1 D14 0 C 2 B17 1 A16 3 D15 0 H 18 B18 2 A17 1 D16 0 H 18 B19 2 A18 1 D17 0 H 18 B20 2 A19 1 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.54992 B2 1.52205 B3 1.34655 B4 1.51481 B5 1.11368 B6 1.11368 B7 1.11359 B8 1.50955 B9 1.11335 B10 1.11335 B11 1.10772 B12 1.10189 B13 1.54149 B14 1.11062 B15 1.11396 B16 1.11418 B17 1.54149 B18 1.11418 B19 1.11396 B20 1.11062 B21 1.11557 B22 1.11557 B23 1.1142 A1 108.39379 A2 130.26047 A3 120.33618 A4 110.17503 A5 110.17503 A6 113.43443 A7 126.8202 A8 109.85905 A9 109.85905 A10 115.21254 A11 114.09322 A12 106.99691 A13 113.34971 A14 111.10099 A15 111.02491 A16 106.99691 A17 111.02491 A18 111.10099 A19 113.34971 A20 111.63583 A21 111.63583 A22 111.55865 D1 -180. D2 180. D3 120.28802 D4 -120.28802 D5 0. D6 0. D7 120.68197 D8 -120.68197 D9 0. D10 0. D11 -120.07704 D12 -177.12729 D13 -57.42323 D14 62.24941 D15 120.07704 D16 -62.24941 D17 57.42323 D18 177.12729 D19 -60.3687 D20 60.3687 D21 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5499 estimate D2E/DX2 ! ! R2 R(1,22) 1.1156 estimate D2E/DX2 ! ! R3 R(1,23) 1.1156 estimate D2E/DX2 ! ! R4 R(1,24) 1.1142 estimate D2E/DX2 ! ! R5 R(2,3) 1.522 estimate D2E/DX2 ! ! R6 R(2,14) 1.5415 estimate D2E/DX2 ! ! R7 R(2,18) 1.5415 estimate D2E/DX2 ! ! R8 R(3,4) 1.3466 estimate D2E/DX2 ! ! R9 R(3,13) 1.1019 estimate D2E/DX2 ! ! R10 R(4,5) 1.5148 estimate D2E/DX2 ! ! R11 R(4,9) 1.5095 estimate D2E/DX2 ! ! R12 R(5,6) 1.1137 estimate D2E/DX2 ! ! R13 R(5,7) 1.1137 estimate D2E/DX2 ! ! R14 R(5,8) 1.1136 estimate D2E/DX2 ! ! R15 R(9,10) 1.1134 estimate D2E/DX2 ! ! R16 R(9,11) 1.1134 estimate D2E/DX2 ! ! R17 R(9,12) 1.1077 estimate D2E/DX2 ! ! R18 R(14,15) 1.1106 estimate D2E/DX2 ! ! R19 R(14,16) 1.114 estimate D2E/DX2 ! ! R20 R(14,17) 1.1142 estimate D2E/DX2 ! ! R21 R(18,19) 1.1142 estimate D2E/DX2 ! ! R22 R(18,20) 1.114 estimate D2E/DX2 ! ! R23 R(18,21) 1.1106 estimate D2E/DX2 ! ! A1 A(2,1,22) 111.6358 estimate D2E/DX2 ! ! A2 A(2,1,23) 111.6358 estimate D2E/DX2 ! ! A3 A(2,1,24) 111.5587 estimate D2E/DX2 ! ! A4 A(22,1,23) 107.799 estimate D2E/DX2 ! ! A5 A(22,1,24) 106.9747 estimate D2E/DX2 ! ! A6 A(23,1,24) 106.9747 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.3938 estimate D2E/DX2 ! ! A8 A(1,2,14) 106.9969 estimate D2E/DX2 ! ! A9 A(1,2,18) 106.9969 estimate D2E/DX2 ! ! A10 A(3,2,14) 111.2567 estimate D2E/DX2 ! ! A11 A(3,2,18) 111.2567 estimate D2E/DX2 ! ! A12 A(14,2,18) 111.6966 estimate D2E/DX2 ! ! A13 A(2,3,4) 130.2605 estimate D2E/DX2 ! ! A14 A(2,3,13) 114.0932 estimate D2E/DX2 ! ! A15 A(4,3,13) 115.6463 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.3362 estimate D2E/DX2 ! ! A17 A(3,4,9) 126.8202 estimate D2E/DX2 ! ! A18 A(5,4,9) 112.8436 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.175 estimate D2E/DX2 ! ! A20 A(4,5,7) 110.175 estimate D2E/DX2 ! ! A21 A(4,5,8) 113.4344 estimate D2E/DX2 ! ! A22 A(6,5,7) 108.2935 estimate D2E/DX2 ! ! A23 A(6,5,8) 107.289 estimate D2E/DX2 ! ! A24 A(7,5,8) 107.289 estimate D2E/DX2 ! ! A25 A(4,9,10) 109.859 estimate D2E/DX2 ! ! A26 A(4,9,11) 109.859 estimate D2E/DX2 ! ! A27 A(4,9,12) 115.2125 estimate D2E/DX2 ! ! A28 A(10,9,11) 107.9711 estimate D2E/DX2 ! ! A29 A(10,9,12) 106.8279 estimate D2E/DX2 ! ! A30 A(11,9,12) 106.8279 estimate D2E/DX2 ! ! A31 A(2,14,15) 113.3497 estimate D2E/DX2 ! ! A32 A(2,14,16) 111.101 estimate D2E/DX2 ! ! A33 A(2,14,17) 111.0249 estimate D2E/DX2 ! ! A34 A(15,14,16) 106.3644 estimate D2E/DX2 ! ! A35 A(15,14,17) 107.118 estimate D2E/DX2 ! ! A36 A(16,14,17) 107.5741 estimate D2E/DX2 ! ! A37 A(2,18,19) 111.0249 estimate D2E/DX2 ! ! A38 A(2,18,20) 111.101 estimate D2E/DX2 ! ! A39 A(2,18,21) 113.3497 estimate D2E/DX2 ! ! A40 A(19,18,20) 107.5741 estimate D2E/DX2 ! ! A41 A(19,18,21) 107.118 estimate D2E/DX2 ! ! A42 A(20,18,21) 106.3644 estimate D2E/DX2 ! ! D1 D(22,1,2,3) -60.3687 estimate D2E/DX2 ! ! D2 D(22,1,2,14) 179.5543 estimate D2E/DX2 ! ! D3 D(22,1,2,18) 59.7083 estimate D2E/DX2 ! ! D4 D(23,1,2,3) 60.3687 estimate D2E/DX2 ! ! D5 D(23,1,2,14) -59.7083 estimate D2E/DX2 ! ! D6 D(23,1,2,18) -179.5543 estimate D2E/DX2 ! ! D7 D(24,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(24,1,2,14) 59.923 estimate D2E/DX2 ! ! D9 D(24,1,2,18) -59.923 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,13) 0.0 estimate D2E/DX2 ! ! D12 D(14,2,3,4) -62.6188 estimate D2E/DX2 ! ! D13 D(14,2,3,13) 117.3812 estimate D2E/DX2 ! ! D14 D(18,2,3,4) 62.6188 estimate D2E/DX2 ! ! D15 D(18,2,3,13) -117.3812 estimate D2E/DX2 ! ! D16 D(1,2,14,15) -177.1273 estimate D2E/DX2 ! ! D17 D(1,2,14,16) -57.4232 estimate D2E/DX2 ! ! D18 D(1,2,14,17) 62.2494 estimate D2E/DX2 ! ! D19 D(3,2,14,15) 64.6463 estimate D2E/DX2 ! ! D20 D(3,2,14,16) -175.6496 estimate D2E/DX2 ! ! D21 D(3,2,14,17) -55.977 estimate D2E/DX2 ! ! D22 D(18,2,14,15) -60.3452 estimate D2E/DX2 ! ! D23 D(18,2,14,16) 59.3589 estimate D2E/DX2 ! ! D24 D(18,2,14,17) 179.0315 estimate D2E/DX2 ! ! D25 D(1,2,18,19) -62.2494 estimate D2E/DX2 ! ! D26 D(1,2,18,20) 57.4232 estimate D2E/DX2 ! ! D27 D(1,2,18,21) 177.1273 estimate D2E/DX2 ! ! D28 D(3,2,18,19) 55.977 estimate D2E/DX2 ! ! D29 D(3,2,18,20) 175.6496 estimate D2E/DX2 ! ! D30 D(3,2,18,21) -64.6463 estimate D2E/DX2 ! ! D31 D(14,2,18,19) -179.0315 estimate D2E/DX2 ! ! D32 D(14,2,18,20) -59.3589 estimate D2E/DX2 ! ! D33 D(14,2,18,21) 60.3452 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D35 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D36 D(13,3,4,5) 0.0 estimate D2E/DX2 ! ! D37 D(13,3,4,9) -180.0 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 120.288 estimate D2E/DX2 ! ! D39 D(3,4,5,7) -120.288 estimate D2E/DX2 ! ! D40 D(3,4,5,8) 0.0 estimate D2E/DX2 ! ! D41 D(9,4,5,6) -59.712 estimate D2E/DX2 ! ! D42 D(9,4,5,7) 59.712 estimate D2E/DX2 ! ! D43 D(9,4,5,8) 180.0 estimate D2E/DX2 ! ! D44 D(3,4,9,10) 120.682 estimate D2E/DX2 ! ! D45 D(3,4,9,11) -120.682 estimate D2E/DX2 ! ! D46 D(3,4,9,12) 0.0 estimate D2E/DX2 ! ! D47 D(5,4,9,10) -59.318 estimate D2E/DX2 ! ! D48 D(5,4,9,11) 59.318 estimate D2E/DX2 ! ! D49 D(5,4,9,12) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 124 maximum allowed number of steps= 144. 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 1.549924 3 6 0 1.444286 0.000000 2.030200 4 6 0 1.945807 0.000000 3.279873 5 6 0 3.444099 -0.000000 3.502979 6 1 0 3.746355 0.902657 4.081017 7 1 0 3.746355 -0.902657 4.081017 8 1 0 4.032626 -0.000000 2.557616 9 6 0 1.161273 -0.000000 4.569540 10 1 0 1.421206 -0.900555 5.170361 11 1 0 1.421206 0.900554 5.170361 12 1 0 0.059821 -0.000000 4.451818 13 1 0 2.188529 0.000000 1.217631 14 6 0 -0.738795 -1.275665 2.000532 15 1 0 -0.844792 -1.356722 3.103105 16 1 0 -1.770822 -1.310198 1.582634 17 1 0 -0.204865 -2.190230 1.654286 18 6 0 -0.738795 1.275665 2.000532 19 1 0 -0.204865 2.190230 1.654286 20 1 0 -1.770822 1.310198 1.582634 21 1 0 -0.844792 1.356722 3.103105 22 1 0 0.512696 0.901362 -0.411316 23 1 0 0.512696 -0.901362 -0.411316 24 1 0 -1.036257 0.000000 -0.409418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549924 0.000000 3 C 2.491520 1.522047 0.000000 4 C 3.813625 2.603630 1.346554 0.000000 5 C 4.912503 3.959324 2.483613 1.514812 0.000000 6 H 5.612902 4.610467 3.212502 2.167624 1.113677 7 H 5.612902 4.610467 3.212502 2.167624 1.113677 8 H 4.775298 4.156623 2.641528 2.208273 1.113587 9 C 4.714791 3.235218 2.555063 1.509548 2.519692 10 H 5.437229 3.992291 3.266824 2.158738 2.771869 11 H 5.437229 3.992291 3.266824 2.158738 2.771869 12 H 4.452220 2.902511 2.789440 2.220450 3.514773 13 H 2.504453 2.213612 1.101892 2.076477 2.607541 14 C 2.485009 1.541489 2.528644 3.235911 4.623988 15 H 3.490506 2.228619 2.869094 3.107955 4.516103 16 H 2.712409 2.203066 3.500550 4.290754 5.709619 17 H 2.752406 2.202264 2.767330 3.473475 4.640012 18 C 2.485009 1.541489 2.528644 3.235911 4.623988 19 H 2.752406 2.202264 2.767330 3.473475 4.640012 20 H 2.712409 2.203066 3.500550 4.290754 5.709619 21 H 3.490506 2.228619 2.869094 3.107955 4.516103 22 H 1.115568 2.218507 2.764293 4.060929 4.972654 23 H 1.115568 2.218507 2.764293 4.060929 4.972654 24 H 1.114205 2.216495 3.479200 4.743794 5.948146 6 7 8 9 10 6 H 0.000000 7 H 1.805314 0.000000 8 H 1.793737 1.793737 0.000000 9 C 2.781384 2.781384 3.506068 0.000000 10 H 3.137604 2.567682 3.802229 1.113350 0.000000 11 H 2.567682 3.137604 3.802229 1.113350 1.801109 12 H 3.813505 3.813505 4.401270 1.107725 1.783444 13 H 3.382394 3.382394 2.279529 3.505788 4.125997 14 C 5.402784 4.958238 4.970324 3.440549 3.854105 15 H 5.209582 4.716050 5.091902 2.831152 3.101029 16 H 6.448092 6.070194 6.028865 4.385819 4.819609 17 H 5.573788 4.812381 4.854837 3.893860 4.082910 18 C 4.958238 5.402784 4.970324 3.440549 4.410142 19 H 4.812381 5.573788 4.854837 3.893860 4.955788 20 H 6.070194 6.448092 6.028865 4.385819 5.286611 21 H 4.716050 5.209582 5.091902 2.831152 3.808358 22 H 5.535125 5.821692 4.692219 5.103140 5.935269 23 H 5.821692 5.535125 4.692219 5.103140 5.655131 24 H 6.622098 6.622098 5.873403 5.442349 6.163121 11 12 13 14 15 11 H 0.000000 12 H 1.783444 0.000000 13 H 4.125997 3.871868 0.000000 14 C 4.410142 2.876441 3.287777 0.000000 15 H 3.808358 2.116139 3.820569 1.110618 0.000000 16 H 5.286611 3.646929 4.186443 1.113962 1.780878 17 H 4.955788 3.562773 3.273547 1.114179 1.789782 18 C 3.854105 2.876441 3.287777 2.551331 2.855935 19 H 4.082910 3.562773 3.273547 3.523832 3.884514 20 H 4.819609 3.646929 4.186443 2.815388 3.206529 21 H 3.101029 2.116139 3.820569 2.855935 2.713444 22 H 5.655131 4.966651 2.504863 3.481766 4.392366 23 H 5.935269 4.966651 2.504863 2.742872 3.794903 24 H 6.163121 4.983273 3.611999 2.742931 3.770302 16 17 18 19 20 16 H 0.000000 17 H 1.797724 0.000000 18 C 2.815388 3.523832 0.000000 19 H 3.835407 4.380459 1.114179 0.000000 20 H 2.620396 3.835407 1.113962 1.797724 0.000000 21 H 3.206529 3.884514 1.110618 1.789782 1.780878 22 H 3.752505 3.786759 2.742872 2.538265 3.058994 23 H 3.058994 2.538265 3.481766 3.786759 3.752505 24 H 2.494890 3.122050 2.742931 3.122050 2.494890 21 22 23 24 21 H 0.000000 22 H 3.794903 0.000000 23 H 4.392366 1.802724 0.000000 24 H 3.770302 1.792125 1.792125 0.000000 Stoichiometry C8H16 Framework group CS[SG(C6H4),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781205 -2.371935 0.000000 2 6 0 -0.140443 -1.125809 0.000000 3 6 0 0.735158 0.119160 0.000000 4 6 0 0.395270 1.422111 0.000000 5 6 0 1.467216 2.492433 0.000000 6 1 0 1.366502 3.136904 -0.902657 7 1 0 1.366502 3.136904 0.902657 8 1 0 2.502538 2.082331 0.000000 9 6 0 -1.002378 1.992476 0.000000 10 1 0 -1.150666 2.630098 0.900555 11 1 0 -1.150666 2.630098 -0.900555 12 1 0 -1.817933 1.242860 0.000000 13 1 0 1.816710 -0.091581 0.000000 14 6 0 -1.002378 -1.202842 1.275665 15 1 0 -1.743234 -0.379413 1.356722 16 1 0 -1.583620 -2.152514 1.310198 17 1 0 -0.367211 -1.163724 2.190230 18 6 0 -1.002378 -1.202842 -1.275665 19 1 0 -0.367211 -1.163724 -2.190230 20 1 0 -1.583620 -2.152514 -1.310198 21 1 0 -1.743234 -0.379413 -1.356722 22 1 0 1.437994 -2.397760 -0.901362 23 1 0 1.437994 -2.397760 0.901362 24 1 0 0.191520 -3.317305 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0477291 1.2399444 1.1186308 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.6070375740 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.19D-03 NBF= 101 51 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 101 51 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. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=101886280. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1613. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1176 971. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1613. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1410 361. Error on total polarization charges = 0.01012 SCF Done: E(RB3LYP) = -314.475605160 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0113 ********************************************************************** 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') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19774 -10.18894 -10.18015 -10.17952 -10.17386 Alpha occ. eigenvalues -- -10.17361 -10.17361 -10.17117 -0.82233 -0.78070 Alpha occ. eigenvalues -- -0.68484 -0.67568 -0.66960 -0.66845 -0.55695 Alpha occ. eigenvalues -- -0.49970 -0.45361 -0.44857 -0.43142 -0.42600 Alpha occ. eigenvalues -- -0.40560 -0.38640 -0.38237 -0.37626 -0.37595 Alpha occ. eigenvalues -- -0.35888 -0.35464 -0.34590 -0.32937 -0.30920 Alpha occ. eigenvalues -- -0.30647 -0.22911 Alpha virt. eigenvalues -- 0.02728 0.08059 0.10930 0.12222 0.13231 Alpha virt. eigenvalues -- 0.14558 0.14702 0.15419 0.15655 0.15751 Alpha virt. eigenvalues -- 0.17731 0.18860 0.18929 0.19896 0.20471 Alpha virt. eigenvalues -- 0.21594 0.22203 0.23846 0.25196 0.26995 Alpha virt. eigenvalues -- 0.27150 0.28071 0.33338 0.43871 0.49438 Alpha virt. eigenvalues -- 0.50864 0.51103 0.52831 0.53935 0.55909 Alpha virt. eigenvalues -- 0.56762 0.57200 0.61985 0.63777 0.66488 Alpha virt. eigenvalues -- 0.67873 0.69865 0.71010 0.72454 0.74139 Alpha virt. eigenvalues -- 0.75834 0.77551 0.80569 0.82233 0.83085 Alpha virt. eigenvalues -- 0.84400 0.86989 0.87054 0.88033 0.89680 Alpha virt. eigenvalues -- 0.90328 0.90514 0.91143 0.91484 0.93238 Alpha virt. eigenvalues -- 0.94133 0.94219 0.94242 0.95639 0.96269 Alpha virt. eigenvalues -- 0.99251 1.00621 1.04238 1.05777 1.16611 Alpha virt. eigenvalues -- 1.17782 1.23290 1.35478 1.36954 1.37322 Alpha virt. eigenvalues -- 1.46136 1.50934 1.51108 1.53204 1.66366 Alpha virt. eigenvalues -- 1.73140 1.74215 1.76392 1.78658 1.82189 Alpha virt. eigenvalues -- 1.85120 1.85402 1.88331 1.93317 1.93449 Alpha virt. eigenvalues -- 1.95560 2.03972 2.06080 2.06589 2.08270 Alpha virt. eigenvalues -- 2.10799 2.12338 2.14243 2.20922 2.22086 Alpha virt. eigenvalues -- 2.23531 2.23578 2.24809 2.25251 2.29225 Alpha virt. eigenvalues -- 2.33204 2.39715 2.43054 2.46257 2.54705 Alpha virt. eigenvalues -- 2.57292 2.58410 2.68028 2.73402 2.77001 Alpha virt. eigenvalues -- 2.92510 3.07688 4.11242 4.18833 4.27666 Alpha virt. eigenvalues -- 4.28498 4.30102 4.33848 4.49706 4.71142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185977 0.373074 -0.039363 0.005126 -0.000200 0.000003 2 C 0.373074 4.755441 0.362528 -0.035789 0.006527 -0.000157 3 C -0.039363 0.362528 5.027728 0.696124 -0.018380 -0.001876 4 C 0.005126 -0.035789 0.696124 4.653312 0.357040 -0.033832 5 C -0.000200 0.006527 -0.018380 0.357040 5.188875 0.361371 6 H 0.000003 -0.000157 -0.001876 -0.033832 0.361371 0.581613 7 H 0.000003 -0.000157 -0.001876 -0.033832 0.361371 -0.034460 8 H -0.000009 0.000027 -0.004535 -0.028064 0.360986 -0.027696 9 C 0.000107 -0.011699 -0.051590 0.371909 -0.090841 -0.000626 10 H 0.000001 0.000165 0.000202 -0.031595 -0.002804 -0.000754 11 H 0.000001 0.000165 0.000202 -0.031595 -0.002804 0.004844 12 H -0.000031 0.003716 -0.005992 -0.023117 0.004928 -0.000037 13 H -0.009236 -0.062618 0.350713 -0.038338 -0.017193 0.000309 14 C -0.066797 0.384111 -0.053355 -0.006943 -0.000118 -0.000004 15 H 0.005671 -0.028166 -0.005092 0.002059 -0.000030 0.000001 16 H -0.005918 -0.030311 0.005441 0.000157 0.000003 0.000000 17 H -0.005205 -0.029774 -0.002211 0.000349 -0.000013 0.000001 18 C -0.066797 0.384111 -0.053355 -0.006943 -0.000118 0.000023 19 H -0.005205 -0.029774 -0.002211 0.000349 -0.000013 -0.000005 20 H -0.005918 -0.030311 0.005441 0.000157 0.000003 -0.000001 21 H 0.005671 -0.028166 -0.005092 0.002059 -0.000030 0.000002 22 H 0.362303 -0.028750 -0.004681 -0.000011 -0.000004 -0.000001 23 H 0.362303 -0.028750 -0.004681 -0.000011 -0.000004 0.000000 24 H 0.362641 -0.027370 0.004249 -0.000125 0.000002 -0.000000 7 8 9 10 11 12 1 C 0.000003 -0.000009 0.000107 0.000001 0.000001 -0.000031 2 C -0.000157 0.000027 -0.011699 0.000165 0.000165 0.003716 3 C -0.001876 -0.004535 -0.051590 0.000202 0.000202 -0.005992 4 C -0.033832 -0.028064 0.371909 -0.031595 -0.031595 -0.023117 5 C 0.361371 0.360986 -0.090841 -0.002804 -0.002804 0.004928 6 H -0.034460 -0.027696 -0.000626 -0.000754 0.004844 -0.000037 7 H 0.581613 -0.027696 -0.000626 0.004844 -0.000754 -0.000037 8 H -0.027696 0.562235 0.004883 -0.000027 -0.000027 -0.000159 9 C -0.000626 0.004883 5.212225 0.361445 0.361445 0.359855 10 H 0.004844 -0.000027 0.361445 0.574702 -0.032070 -0.029066 11 H -0.000754 -0.000027 0.361445 -0.032070 0.574702 -0.029066 12 H -0.000037 -0.000159 0.359855 -0.029066 -0.029066 0.551055 13 H 0.000309 0.008259 0.007645 -0.000181 -0.000181 -0.000014 14 C 0.000023 0.000004 -0.002334 0.000126 0.000087 -0.001673 15 H 0.000002 -0.000000 -0.000915 0.000330 0.000039 0.005061 16 H -0.000001 -0.000000 -0.000000 -0.000016 0.000001 0.000072 17 H -0.000005 -0.000000 0.000258 -0.000047 0.000000 -0.000061 18 C -0.000004 0.000004 -0.002334 0.000087 0.000126 -0.001673 19 H 0.000001 -0.000000 0.000258 0.000000 -0.000047 -0.000061 20 H 0.000000 -0.000000 -0.000000 0.000001 -0.000016 0.000072 21 H 0.000001 -0.000000 -0.000915 0.000039 0.000330 0.005061 22 H 0.000000 -0.000003 0.000003 0.000000 -0.000001 0.000000 23 H -0.000001 -0.000003 0.000003 -0.000001 0.000000 0.000000 24 H -0.000000 0.000000 0.000002 -0.000000 -0.000000 0.000004 13 14 15 16 17 18 1 C -0.009236 -0.066797 0.005671 -0.005918 -0.005205 -0.066797 2 C -0.062618 0.384111 -0.028166 -0.030311 -0.029774 0.384111 3 C 0.350713 -0.053355 -0.005092 0.005441 -0.002211 -0.053355 4 C -0.038338 -0.006943 0.002059 0.000157 0.000349 -0.006943 5 C -0.017193 -0.000118 -0.000030 0.000003 -0.000013 -0.000118 6 H 0.000309 -0.000004 0.000001 0.000000 0.000001 0.000023 7 H 0.000309 0.000023 0.000002 -0.000001 -0.000005 -0.000004 8 H 0.008259 0.000004 -0.000000 -0.000000 -0.000000 0.000004 9 C 0.007645 -0.002334 -0.000915 -0.000000 0.000258 -0.002334 10 H -0.000181 0.000126 0.000330 -0.000016 -0.000047 0.000087 11 H -0.000181 0.000087 0.000039 0.000001 0.000000 0.000126 12 H -0.000014 -0.001673 0.005061 0.000072 -0.000061 -0.001673 13 H 0.631348 0.004466 -0.000163 -0.000183 0.000546 0.004466 14 C 0.004466 5.159281 0.364051 0.359143 0.365468 -0.051565 15 H -0.000163 0.364051 0.576983 -0.031384 -0.029880 -0.004665 16 H -0.000183 0.359143 -0.031384 0.593718 -0.029631 -0.003836 17 H 0.000546 0.365468 -0.029880 -0.029631 0.581445 0.005259 18 C 0.004466 -0.051565 -0.004665 -0.003836 0.005259 5.159281 19 H 0.000546 0.005259 -0.000032 -0.000075 -0.000168 0.365468 20 H -0.000183 -0.003836 0.000037 0.002922 -0.000075 0.359143 21 H -0.000163 -0.004665 0.001839 0.000037 -0.000032 0.364051 22 H 0.003063 0.005608 -0.000184 -0.000018 -0.000034 -0.004292 23 H 0.003063 -0.004292 -0.000046 -0.000072 0.004355 0.005608 24 H 0.000203 -0.004737 -0.000044 0.004240 -0.000061 -0.004737 19 20 21 22 23 24 1 C -0.005205 -0.005918 0.005671 0.362303 0.362303 0.362641 2 C -0.029774 -0.030311 -0.028166 -0.028750 -0.028750 -0.027370 3 C -0.002211 0.005441 -0.005092 -0.004681 -0.004681 0.004249 4 C 0.000349 0.000157 0.002059 -0.000011 -0.000011 -0.000125 5 C -0.000013 0.000003 -0.000030 -0.000004 -0.000004 0.000002 6 H -0.000005 -0.000001 0.000002 -0.000001 0.000000 -0.000000 7 H 0.000001 0.000000 0.000001 0.000000 -0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 -0.000003 -0.000003 0.000000 9 C 0.000258 -0.000000 -0.000915 0.000003 0.000003 0.000002 10 H 0.000000 0.000001 0.000039 0.000000 -0.000001 -0.000000 11 H -0.000047 -0.000016 0.000330 -0.000001 0.000000 -0.000000 12 H -0.000061 0.000072 0.005061 0.000000 0.000000 0.000004 13 H 0.000546 -0.000183 -0.000163 0.003063 0.003063 0.000203 14 C 0.005259 -0.003836 -0.004665 0.005608 -0.004292 -0.004737 15 H -0.000032 0.000037 0.001839 -0.000184 -0.000046 -0.000044 16 H -0.000075 0.002922 0.000037 -0.000018 -0.000072 0.004240 17 H -0.000168 -0.000075 -0.000032 -0.000034 0.004355 -0.000061 18 C 0.365468 0.359143 0.364051 -0.004292 0.005608 -0.004737 19 H 0.581445 -0.029631 -0.029880 0.004355 -0.000034 -0.000061 20 H -0.029631 0.593718 -0.031384 -0.000072 -0.000018 0.004240 21 H -0.029880 -0.031384 0.576983 -0.000046 -0.000184 -0.000044 22 H 0.004355 -0.000072 -0.000046 0.583734 -0.029644 -0.030209 23 H -0.000034 -0.000018 -0.000184 -0.029644 0.583734 -0.030209 24 H -0.000061 0.004240 -0.000044 -0.030209 -0.030209 0.583194 Mulliken charges: 1 1 C -0.458203 2 C 0.101926 3 C -0.198340 4 C 0.181553 5 C -0.508555 6 H 0.151283 7 H 0.151283 8 H 0.151822 9 C -0.518160 10 H 0.154618 11 H 0.154618 12 H 0.161159 13 H 0.113513 14 C -0.447308 15 H 0.144527 16 H 0.135711 17 H 0.139518 18 C -0.447308 19 H 0.139518 20 H 0.135711 21 H 0.144527 22 H 0.138883 23 H 0.138883 24 H 0.138822 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041615 2 C 0.101926 3 C -0.084826 4 C 0.181553 5 C -0.054167 9 C -0.047766 14 C -0.027553 18 C -0.027553 Electronic spatial extent (au): = 1264.2090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2303 Y= 0.3710 Z= 0.0000 Tot= 0.4367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5435 YY= -51.5964 ZZ= -54.1102 XY= -0.1232 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2065 YY= 1.1536 ZZ= -1.3602 XY= -0.1232 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3794 YYY= 4.5783 ZZZ= 0.0000 XYY= -2.0971 XXY= 0.4569 XXZ= -0.0000 XZZ= 0.7913 YZZ= 1.7796 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -414.4191 YYYY= -1075.4240 ZZZZ= -258.4655 XXXY= -61.6791 XXXZ= 0.0000 YYYX= -55.1582 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -252.4306 XXZZ= -114.8175 YYZZ= -218.3397 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -24.7535 N-N= 3.926070375740D+02 E-N=-1.511119935475D+03 KE= 3.109572787315D+02 Symmetry A' KE= 2.619460884811D+02 Symmetry A" KE= 4.901119025046D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001279594 0.000000000 -0.013038284 2 6 -0.003116858 0.000000000 -0.007073873 3 6 0.009375361 -0.000000000 -0.000580036 4 6 0.000176657 0.000000000 -0.005410045 5 6 0.008723152 0.000000000 -0.002013249 6 1 -0.000883563 -0.009320571 -0.002454507 7 1 -0.000883563 0.009320571 -0.002454507 8 1 -0.008199412 -0.000000000 0.008426609 9 6 -0.008401291 -0.000000000 0.007641971 10 1 -0.000861713 0.008969706 -0.002691557 11 1 -0.000861713 -0.008969706 -0.002691557 12 1 0.011423387 -0.000000000 -0.001017248 13 1 -0.004360787 -0.000000000 0.004975752 14 6 -0.009216147 -0.011873175 0.005907557 15 1 0.002401602 0.001753893 -0.009768929 16 1 0.009435172 0.001001251 0.002359401 17 1 -0.004909655 0.009542517 0.002845799 18 6 -0.009216147 0.011873175 0.005907558 19 1 -0.004909655 -0.009542517 0.002845799 20 1 0.009435172 -0.001001251 0.002359401 21 1 0.002401602 -0.001753893 -0.009768929 22 1 -0.004131478 -0.009294095 0.004951312 23 1 -0.004131478 0.009294095 0.004951312 24 1 0.009431757 -0.000000000 0.005790250 ------------------------------------------------------------------- Cartesian Forces: Max 0.013038284 RMS 0.006216160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011485188 RMS 0.004034756 Search for a local minimum. Step number 1 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00474 0.00570 Eigenvalues --- 0.00640 0.01242 0.01417 0.02796 0.04464 Eigenvalues --- 0.05166 0.05166 0.05272 0.05293 0.05346 Eigenvalues --- 0.05390 0.05390 0.05651 0.06717 0.06890 Eigenvalues --- 0.07243 0.07325 0.14777 0.15102 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.25000 0.25000 0.27658 0.28387 Eigenvalues --- 0.28387 0.30170 0.30872 0.31396 0.32018 Eigenvalues --- 0.32018 0.32159 0.32162 0.32162 0.32184 Eigenvalues --- 0.32184 0.32214 0.32214 0.32223 0.32248 Eigenvalues --- 0.32248 0.32535 0.32535 0.32842 0.33474 Eigenvalues --- 0.55761 RFO step: Lambda=-6.23341383D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02905096 RMS(Int)= 0.00028382 Iteration 2 RMS(Cart)= 0.00034815 RMS(Int)= 0.00002679 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002679 ClnCor: largest displacement from symmetrization is 1.41D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92893 -0.00266 0.00000 -0.00939 -0.00939 2.91954 R2 2.10812 -0.01123 0.00000 -0.03442 -0.03442 2.07370 R3 2.10812 -0.01123 0.00000 -0.03442 -0.03442 2.07370 R4 2.10554 -0.01090 0.00000 -0.03324 -0.03324 2.07230 R5 2.87625 0.00553 0.00000 0.01796 0.01796 2.89421 R6 2.91299 0.00114 0.00000 0.00393 0.00393 2.91692 R7 2.91299 0.00114 0.00000 0.00393 0.00393 2.91692 R8 2.54462 -0.00239 0.00000 -0.00424 -0.00424 2.54038 R9 2.08227 -0.00661 0.00000 -0.01940 -0.01940 2.06288 R10 2.86258 -0.00101 0.00000 -0.00320 -0.00320 2.85938 R11 2.85263 0.00038 0.00000 0.00119 0.00119 2.85383 R12 2.10454 -0.00907 0.00000 -0.02762 -0.02762 2.07693 R13 2.10454 -0.00907 0.00000 -0.02762 -0.02762 2.07693 R14 2.10437 -0.01149 0.00000 -0.03497 -0.03497 2.06941 R15 2.10393 -0.00891 0.00000 -0.02710 -0.02710 2.07683 R16 2.10393 -0.00891 0.00000 -0.02710 -0.02710 2.07683 R17 2.09330 -0.01125 0.00000 -0.03362 -0.03362 2.05967 R18 2.09876 -0.01005 0.00000 -0.03032 -0.03032 2.06844 R19 2.10508 -0.00966 0.00000 -0.02944 -0.02944 2.07565 R20 2.10549 -0.01107 0.00000 -0.03377 -0.03377 2.07173 R21 2.10549 -0.01107 0.00000 -0.03377 -0.03377 2.07173 R22 2.10508 -0.00966 0.00000 -0.02944 -0.02944 2.07565 R23 2.09876 -0.01005 0.00000 -0.03032 -0.03032 2.06844 A1 1.94841 -0.00071 0.00000 -0.00529 -0.00532 1.94309 A2 1.94841 -0.00071 0.00000 -0.00529 -0.00532 1.94309 A3 1.94707 -0.00216 0.00000 -0.01101 -0.01102 1.93605 A4 1.88145 0.00034 0.00000 -0.00167 -0.00171 1.87974 A5 1.86706 0.00176 0.00000 0.01245 0.01244 1.87950 A6 1.86706 0.00176 0.00000 0.01245 0.01244 1.87950 A7 1.89183 -0.00233 0.00000 -0.01426 -0.01430 1.87753 A8 1.86745 0.00133 0.00000 0.00882 0.00888 1.87633 A9 1.86745 0.00133 0.00000 0.00882 0.00888 1.87633 A10 1.94180 0.00126 0.00000 0.00796 0.00800 1.94980 A11 1.94180 0.00126 0.00000 0.00796 0.00800 1.94980 A12 1.94947 -0.00285 0.00000 -0.01924 -0.01925 1.93022 A13 2.27347 0.00360 0.00000 0.01592 0.01592 2.28940 A14 1.99130 -0.00165 0.00000 -0.00706 -0.00706 1.98424 A15 2.01841 -0.00195 0.00000 -0.00886 -0.00886 2.00955 A16 2.10026 -0.00128 0.00000 -0.00500 -0.00500 2.09526 A17 2.21343 0.00117 0.00000 0.00456 0.00456 2.21799 A18 1.96949 0.00011 0.00000 0.00045 0.00045 1.96994 A19 1.92292 0.00285 0.00000 0.01574 0.01577 1.93869 A20 1.92292 0.00285 0.00000 0.01574 0.01577 1.93869 A21 1.97980 -0.00412 0.00000 -0.02192 -0.02183 1.95798 A22 1.89008 -0.00395 0.00000 -0.02948 -0.02950 1.86058 A23 1.87255 0.00110 0.00000 0.00930 0.00939 1.88193 A24 1.87255 0.00110 0.00000 0.00930 0.00939 1.88193 A25 1.91740 0.00180 0.00000 0.00906 0.00909 1.92650 A26 1.91740 0.00180 0.00000 0.00906 0.00909 1.92650 A27 2.01084 -0.00322 0.00000 -0.01566 -0.01561 1.99523 A28 1.88445 -0.00323 0.00000 -0.02709 -0.02708 1.85737 A29 1.86450 0.00134 0.00000 0.01156 0.01160 1.87610 A30 1.86450 0.00134 0.00000 0.01156 0.01160 1.87610 A31 1.97833 -0.00169 0.00000 -0.00909 -0.00911 1.96922 A32 1.93908 -0.00120 0.00000 -0.00646 -0.00648 1.93260 A33 1.93775 -0.00065 0.00000 -0.00576 -0.00579 1.93196 A34 1.85641 0.00197 0.00000 0.01521 0.01521 1.87162 A35 1.86956 0.00114 0.00000 0.00558 0.00555 1.87511 A36 1.87752 0.00072 0.00000 0.00217 0.00213 1.87966 A37 1.93775 -0.00065 0.00000 -0.00576 -0.00579 1.93196 A38 1.93908 -0.00120 0.00000 -0.00646 -0.00648 1.93260 A39 1.97833 -0.00169 0.00000 -0.00909 -0.00911 1.96922 A40 1.87752 0.00072 0.00000 0.00217 0.00213 1.87966 A41 1.86956 0.00114 0.00000 0.00558 0.00555 1.87511 A42 1.85641 0.00197 0.00000 0.01521 0.01521 1.87162 D1 -1.05363 0.00028 0.00000 0.00476 0.00475 -1.04888 D2 3.13381 -0.00069 0.00000 -0.00185 -0.00183 3.13198 D3 1.04211 0.00125 0.00000 0.01137 0.01133 1.05344 D4 1.05363 -0.00028 0.00000 -0.00476 -0.00475 1.04888 D5 -1.04211 -0.00125 0.00000 -0.01137 -0.01133 -1.05344 D6 -3.13381 0.00069 0.00000 0.00185 0.00183 -3.13198 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04585 -0.00097 0.00000 -0.00661 -0.00658 1.03927 D9 -1.04585 0.00097 0.00000 0.00661 0.00658 -1.03927 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -1.09290 0.00092 0.00000 0.00662 0.00660 -1.08630 D13 2.04869 0.00092 0.00000 0.00662 0.00660 2.05529 D14 1.09290 -0.00092 0.00000 -0.00662 -0.00660 1.08630 D15 -2.04869 -0.00092 0.00000 -0.00662 -0.00660 -2.05529 D16 -3.09145 -0.00100 0.00000 -0.01363 -0.01359 -3.10505 D17 -1.00222 -0.00049 0.00000 -0.00492 -0.00490 -1.00713 D18 1.08646 -0.00081 0.00000 -0.01029 -0.01026 1.07620 D19 1.12829 0.00031 0.00000 -0.00616 -0.00617 1.12212 D20 -3.06566 0.00082 0.00000 0.00255 0.00252 -3.06314 D21 -0.97698 0.00050 0.00000 -0.00282 -0.00283 -0.97982 D22 -1.05322 -0.00015 0.00000 -0.00816 -0.00816 -1.06138 D23 1.03601 0.00036 0.00000 0.00055 0.00054 1.03654 D24 3.12469 0.00004 0.00000 -0.00481 -0.00482 3.11987 D25 -1.08646 0.00081 0.00000 0.01029 0.01026 -1.07620 D26 1.00222 0.00049 0.00000 0.00492 0.00490 1.00713 D27 3.09145 0.00100 0.00000 0.01363 0.01359 3.10505 D28 0.97698 -0.00050 0.00000 0.00282 0.00283 0.97982 D29 3.06566 -0.00082 0.00000 -0.00255 -0.00252 3.06314 D30 -1.12829 -0.00031 0.00000 0.00616 0.00617 -1.12212 D31 -3.12469 -0.00004 0.00000 0.00481 0.00482 -3.11987 D32 -1.03601 -0.00036 0.00000 -0.00055 -0.00054 -1.03654 D33 1.05322 0.00015 0.00000 0.00816 0.00816 1.06138 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 2.09942 0.00066 0.00000 0.00834 0.00829 2.10771 D39 -2.09942 -0.00066 0.00000 -0.00834 -0.00829 -2.10771 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.04217 0.00066 0.00000 0.00834 0.00829 -1.03388 D42 1.04217 -0.00066 0.00000 -0.00834 -0.00829 1.03388 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 2.10630 0.00088 0.00000 0.01108 0.01107 2.11737 D45 -2.10630 -0.00088 0.00000 -0.01108 -0.01107 -2.11737 D46 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 -1.03529 0.00088 0.00000 0.01108 0.01107 -1.02422 D48 1.03529 -0.00088 0.00000 -0.01108 -0.01107 1.02422 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011485 0.000450 NO RMS Force 0.004035 0.000300 NO Maximum Displacement 0.085257 0.001800 NO RMS Displacement 0.028992 0.001200 NO Predicted change in Energy=-3.189941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023974 0.000000 0.002181 2 6 0 -0.011107 0.000000 1.546736 3 6 0 1.438082 -0.000000 2.042210 4 6 0 1.948133 -0.000000 3.286001 5 6 0 3.447425 -0.000000 3.490104 6 1 0 3.768335 0.881219 4.063172 7 1 0 3.768335 -0.881219 4.063172 8 1 0 3.993906 -0.000000 2.541122 9 6 0 1.178906 -0.000000 4.585590 10 1 0 1.444756 -0.880123 5.187692 11 1 0 1.444756 0.880123 5.187692 12 1 0 0.095563 -0.000000 4.465928 13 1 0 2.176474 0.000000 1.238203 14 6 0 -0.767583 -1.268985 1.993976 15 1 0 -0.875634 -1.338004 3.081013 16 1 0 -1.778252 -1.290801 1.564414 17 1 0 -0.243158 -2.171219 1.658046 18 6 0 -0.767583 1.268985 1.993976 19 1 0 -0.243158 2.171219 1.658046 20 1 0 -1.778252 1.290801 1.564414 21 1 0 -0.875634 1.338004 3.081013 22 1 0 0.542504 0.886093 -0.385314 23 1 0 0.542504 -0.886093 -0.385314 24 1 0 -0.991141 0.000000 -0.412668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544953 0.000000 3 C 2.482220 1.531550 0.000000 4 C 3.806029 2.619860 1.344310 0.000000 5 C 4.887292 3.967130 2.476662 1.513121 0.000000 6 H 5.593606 4.625276 3.207945 2.166490 1.099062 7 H 5.593606 4.625276 3.207945 2.166490 1.099062 8 H 4.712385 4.126613 2.604064 2.177161 1.095083 9 C 4.726681 3.263551 2.556552 1.510180 2.519181 10 H 5.448189 4.018795 3.266301 2.155095 2.768954 11 H 5.448189 4.018795 3.266301 2.155095 2.768954 12 H 4.464321 2.921140 2.770698 2.196416 3.491019 13 H 2.482137 2.209231 1.091627 2.060489 2.585802 14 C 2.490810 1.543568 2.545115 3.264164 4.649196 15 H 3.475450 2.211711 2.867516 3.131443 4.543836 16 H 2.711966 2.188442 3.498465 4.303019 5.716830 17 H 2.743618 2.186420 2.772786 3.488006 4.657363 18 C 2.490810 1.543568 2.545115 3.264164 4.649196 19 H 2.743618 2.186420 2.772786 3.488006 4.657363 20 H 2.711966 2.188442 3.498465 4.303019 5.716830 21 H 3.475450 2.211711 2.867516 3.131443 4.543836 22 H 1.097354 2.196466 2.734976 4.029827 4.923676 23 H 1.097354 2.196466 2.734976 4.029827 4.923676 24 H 1.096612 2.190829 3.453629 4.724350 5.910372 6 7 8 9 10 6 H 0.000000 7 H 1.762439 0.000000 8 H 1.773151 1.773151 0.000000 9 C 2.784710 2.784710 3.479091 0.000000 10 H 3.125043 2.581388 3.778507 1.099008 0.000000 11 H 2.581388 3.125043 3.778507 1.099008 1.760246 12 H 3.798423 3.798423 4.347638 1.089932 1.765187 13 H 3.360211 3.360211 2.236215 3.492870 4.111994 14 C 5.429504 5.000649 4.957971 3.480749 3.904547 15 H 5.239851 4.768620 5.078794 2.876655 3.167327 16 H 6.459573 6.097226 5.994825 4.420233 4.866681 17 H 5.585167 4.851887 4.842182 3.912413 4.119998 18 C 5.000649 5.429504 4.957971 3.480749 4.439926 19 H 4.851887 5.585167 4.842182 3.912413 4.961668 20 H 6.097226 6.459573 5.994825 4.420233 5.313082 21 H 4.768620 5.239851 5.078794 2.876655 3.839583 22 H 5.495001 5.772210 4.611004 5.089210 5.915402 23 H 5.772210 5.495001 4.611004 5.089210 5.645573 24 H 6.592594 6.592594 5.794443 5.449008 6.170271 11 12 13 14 15 11 H 0.000000 12 H 1.765187 0.000000 13 H 4.111994 3.840364 0.000000 14 C 4.439926 2.909620 3.293780 0.000000 15 H 3.839583 2.156726 3.808092 1.094572 0.000000 16 H 5.313082 3.687293 4.172821 1.098385 1.765508 17 H 4.961668 3.565547 3.277969 1.096310 1.766100 18 C 3.904547 2.909620 3.293780 2.537971 2.826609 19 H 4.119998 3.565547 3.277969 3.496123 3.839207 20 H 4.866681 3.687293 4.172821 2.785405 3.166292 21 H 3.167327 2.156726 3.808092 2.826609 2.676008 22 H 5.645573 4.951713 2.467960 3.467234 4.355817 23 H 5.915402 4.951713 2.467960 2.742983 3.772368 24 H 6.170271 4.998162 3.571996 2.729879 3.742914 16 17 18 19 20 16 H 0.000000 17 H 1.772122 0.000000 18 C 2.785405 3.496123 0.000000 19 H 3.788253 4.342438 1.096310 0.000000 20 H 2.581602 3.788253 1.098385 1.772122 0.000000 21 H 3.166292 3.839207 1.094572 1.766100 1.765508 22 H 3.731784 3.760285 2.742983 2.538530 3.057963 23 H 3.057963 2.538530 3.467234 3.760285 3.731784 24 H 2.488888 3.092172 2.729879 3.092172 2.488888 21 22 23 24 21 H 0.000000 22 H 3.772368 0.000000 23 H 4.355817 1.772186 0.000000 24 H 3.742914 1.771433 1.771433 0.000000 Stoichiometry C8H16 Framework group CS[SG(C6H4),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818583 -2.349126 0.000000 2 6 0 -0.137048 -1.135186 0.000000 3 6 0 0.724151 0.131297 -0.000000 4 6 0 0.385025 1.432129 -0.000000 5 6 0 1.461268 2.495724 -0.000000 6 1 0 1.373708 3.146665 -0.881219 7 1 0 1.373708 3.146665 0.881219 8 1 0 2.468137 2.065118 -0.000000 9 6 0 -1.010507 2.009307 -0.000000 10 1 0 -1.159527 2.650397 0.880123 11 1 0 -1.159527 2.650397 -0.880123 12 1 0 -1.804872 1.263026 -0.000000 13 1 0 1.797405 -0.068137 0.000000 14 6 0 -1.010507 -1.231879 1.268985 15 1 0 -1.749721 -0.427586 1.338004 16 1 0 -1.560653 -2.182307 1.290801 17 1 0 -0.389440 -1.185542 2.171219 18 6 0 -1.010507 -1.231879 -1.268985 19 1 0 -0.389440 -1.185542 -2.171219 20 1 0 -1.560653 -2.182307 -1.290801 21 1 0 -1.749721 -0.427586 -1.338004 22 1 0 1.465903 -2.347560 -0.886093 23 1 0 1.465903 -2.347560 0.886093 24 1 0 0.256046 -3.290461 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0481687 1.2371687 1.1115981 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.1331073106 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.16D-03 NBF= 101 51 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 101 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/527700/Gau-22768.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.000000 -0.000000 -0.003570 Ang= -0.41 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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 symmetry-blocked form, NReq=101886280. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7951152. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1619. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1599 531. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1619. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1477 579. Error on total polarization charges = 0.00999 SCF Done: E(RB3LYP) = -314.478853524 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179834 0.000000000 -0.001828402 2 6 0.000201522 0.000000000 -0.001939585 3 6 0.000567553 -0.000000000 0.001129140 4 6 0.000428185 -0.000000000 0.000350837 5 6 0.001059789 0.000000000 -0.001640051 6 1 -0.000052164 -0.000220061 0.000573220 7 1 -0.000052164 0.000220061 0.000573220 8 1 -0.000349357 0.000000000 -0.000099794 9 6 -0.001949784 0.000000000 0.000197910 10 1 0.000528609 0.000238866 0.000133786 11 1 0.000528609 -0.000238866 0.000133786 12 1 -0.000418274 0.000000000 -0.000960665 13 1 -0.000317191 0.000000000 -0.000249337 14 6 -0.001589444 -0.001943923 0.001468619 15 1 0.000661502 0.000791350 0.000161957 16 1 0.000531293 0.000626326 -0.000324151 17 1 0.000132427 0.000036546 -0.000193358 18 6 -0.001589444 0.001943923 0.001468619 19 1 0.000132427 -0.000036546 -0.000193358 20 1 0.000531293 -0.000626326 -0.000324151 21 1 0.000661502 -0.000791350 0.000161957 22 1 0.000129684 -0.000084325 0.000498075 23 1 0.000129684 0.000084325 0.000498075 24 1 -0.000086090 -0.000000000 0.000403650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949784 RMS 0.000755410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002532966 RMS 0.000552307 Search for a local minimum. Step number 2 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.25D-03 DEPred=-3.19D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 5.0454D-01 4.6314D-01 Trust test= 1.02D+00 RLast= 1.54D-01 DXMaxT set to 4.63D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00474 0.00570 Eigenvalues --- 0.00640 0.01242 0.01416 0.02796 0.04489 Eigenvalues --- 0.05236 0.05240 0.05245 0.05368 0.05419 Eigenvalues --- 0.05466 0.05471 0.05639 0.06738 0.06929 Eigenvalues --- 0.07099 0.07273 0.14512 0.14923 0.15373 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16183 Eigenvalues --- 0.22184 0.24729 0.25018 0.27681 0.28276 Eigenvalues --- 0.28387 0.30192 0.30850 0.31388 0.32018 Eigenvalues --- 0.32025 0.32132 0.32161 0.32162 0.32184 Eigenvalues --- 0.32188 0.32214 0.32219 0.32240 0.32248 Eigenvalues --- 0.32449 0.32535 0.32701 0.33432 0.34831 Eigenvalues --- 0.55723 RFO step: Lambda=-2.36809713D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.02907. Iteration 1 RMS(Cart)= 0.01815201 RMS(Int)= 0.00013555 Iteration 2 RMS(Cart)= 0.00016410 RMS(Int)= 0.00001604 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001604 ClnCor: largest displacement from symmetrization is 7.47D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91954 0.00044 -0.00027 0.00157 0.00129 2.92083 R2 2.07370 -0.00018 -0.00100 -0.00079 -0.00179 2.07191 R3 2.07370 -0.00018 -0.00100 -0.00079 -0.00179 2.07191 R4 2.07230 -0.00007 -0.00097 -0.00042 -0.00139 2.07091 R5 2.89421 0.00002 0.00052 0.00019 0.00071 2.89492 R6 2.91692 0.00086 0.00011 0.00312 0.00324 2.92016 R7 2.91692 0.00086 0.00011 0.00312 0.00324 2.92016 R8 2.54038 -0.00079 -0.00012 -0.00149 -0.00161 2.53877 R9 2.06288 -0.00003 -0.00056 -0.00021 -0.00077 2.06210 R10 2.85938 0.00052 -0.00009 0.00172 0.00163 2.86101 R11 2.85383 0.00024 0.00003 0.00079 0.00082 2.85465 R12 2.07693 0.00011 -0.00080 0.00018 -0.00062 2.07631 R13 2.07693 0.00011 -0.00080 0.00018 -0.00062 2.07631 R14 2.06941 -0.00009 -0.00102 -0.00048 -0.00149 2.06791 R15 2.07683 0.00001 -0.00079 -0.00012 -0.00091 2.07591 R16 2.07683 0.00001 -0.00079 -0.00012 -0.00091 2.07591 R17 2.05967 0.00052 -0.00098 0.00144 0.00046 2.06013 R18 2.06844 0.00005 -0.00088 -0.00003 -0.00091 2.06753 R19 2.07565 -0.00037 -0.00086 -0.00137 -0.00222 2.07343 R20 2.07173 0.00009 -0.00098 0.00010 -0.00088 2.07085 R21 2.07173 0.00009 -0.00098 0.00010 -0.00088 2.07085 R22 2.07565 -0.00037 -0.00086 -0.00137 -0.00222 2.07343 R23 2.06844 0.00005 -0.00088 -0.00003 -0.00091 2.06753 A1 1.94309 -0.00048 -0.00015 -0.00346 -0.00362 1.93947 A2 1.94309 -0.00048 -0.00015 -0.00346 -0.00362 1.93947 A3 1.93605 -0.00032 -0.00032 -0.00149 -0.00181 1.93424 A4 1.87974 0.00039 -0.00005 0.00133 0.00127 1.88101 A5 1.87950 0.00049 0.00036 0.00380 0.00416 1.88366 A6 1.87950 0.00049 0.00036 0.00380 0.00416 1.88366 A7 1.87753 -0.00012 -0.00042 0.00350 0.00311 1.88063 A8 1.87633 0.00051 0.00026 0.00813 0.00843 1.88475 A9 1.87633 0.00051 0.00026 0.00813 0.00843 1.88475 A10 1.94980 -0.00006 0.00023 -0.00492 -0.00476 1.94504 A11 1.94980 -0.00006 0.00023 -0.00492 -0.00476 1.94504 A12 1.93022 -0.00070 -0.00056 -0.00843 -0.00906 1.92116 A13 2.28940 -0.00158 0.00046 -0.00730 -0.00684 2.28256 A14 1.98424 0.00037 -0.00021 0.00098 0.00078 1.98502 A15 2.00955 0.00121 -0.00026 0.00632 0.00606 2.01561 A16 2.09526 0.00034 -0.00015 0.00136 0.00122 2.09648 A17 2.21799 -0.00253 0.00013 -0.01039 -0.01026 2.20773 A18 1.96994 0.00220 0.00001 0.00903 0.00904 1.97898 A19 1.93869 -0.00002 0.00046 -0.00077 -0.00031 1.93838 A20 1.93869 -0.00002 0.00046 -0.00077 -0.00031 1.93838 A21 1.95798 -0.00031 -0.00063 -0.00069 -0.00133 1.95665 A22 1.86058 -0.00041 -0.00086 -0.00543 -0.00630 1.85428 A23 1.88193 0.00039 0.00027 0.00384 0.00411 1.88604 A24 1.88193 0.00039 0.00027 0.00384 0.00411 1.88604 A25 1.92650 -0.00004 0.00026 -0.00065 -0.00038 1.92611 A26 1.92650 -0.00004 0.00026 -0.00065 -0.00038 1.92611 A27 1.99523 -0.00107 -0.00045 -0.00609 -0.00654 1.98869 A28 1.85737 -0.00024 -0.00079 -0.00338 -0.00417 1.85320 A29 1.87610 0.00074 0.00034 0.00557 0.00591 1.88202 A30 1.87610 0.00074 0.00034 0.00557 0.00591 1.88202 A31 1.96922 -0.00124 -0.00026 -0.00825 -0.00853 1.96069 A32 1.93260 -0.00084 -0.00019 -0.00549 -0.00569 1.92691 A33 1.93196 0.00014 -0.00017 0.00120 0.00103 1.93299 A34 1.87162 0.00106 0.00044 0.00624 0.00665 1.87828 A35 1.87511 0.00060 0.00016 0.00401 0.00417 1.87928 A36 1.87966 0.00041 0.00006 0.00315 0.00321 1.88287 A37 1.93196 0.00014 -0.00017 0.00120 0.00103 1.93299 A38 1.93260 -0.00084 -0.00019 -0.00549 -0.00569 1.92691 A39 1.96922 -0.00124 -0.00026 -0.00825 -0.00853 1.96069 A40 1.87966 0.00041 0.00006 0.00315 0.00321 1.88287 A41 1.87511 0.00060 0.00016 0.00401 0.00417 1.87928 A42 1.87162 0.00106 0.00044 0.00624 0.00665 1.87828 D1 -1.04888 0.00008 0.00014 0.00150 0.00164 -1.04725 D2 3.13198 -0.00006 -0.00005 0.00090 0.00086 3.13284 D3 1.05344 0.00022 0.00033 0.00210 0.00241 1.05585 D4 1.04888 -0.00008 -0.00014 -0.00150 -0.00164 1.04725 D5 -1.05344 -0.00022 -0.00033 -0.00210 -0.00241 -1.05585 D6 -3.13198 0.00006 0.00005 -0.00090 -0.00086 -3.13284 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.03927 -0.00014 -0.00019 -0.00060 -0.00078 1.03849 D9 -1.03927 0.00014 0.00019 0.00060 0.00078 -1.03849 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.08630 0.00051 0.00019 0.00927 0.00946 -1.07684 D13 2.05529 0.00051 0.00019 0.00927 0.00946 2.06475 D14 1.08630 -0.00051 -0.00019 -0.00927 -0.00946 1.07684 D15 -2.05529 -0.00051 -0.00019 -0.00927 -0.00946 -2.06475 D16 -3.10505 -0.00013 -0.00040 -0.01212 -0.01252 -3.11757 D17 -1.00713 -0.00021 -0.00014 -0.01364 -0.01377 -1.02089 D18 1.07620 -0.00015 -0.00030 -0.01248 -0.01277 1.06343 D19 1.12212 -0.00026 -0.00018 -0.01862 -0.01879 1.10334 D20 -3.06314 -0.00034 0.00007 -0.02013 -0.02003 -3.08317 D21 -0.97982 -0.00028 -0.00008 -0.01897 -0.01903 -0.99885 D22 -1.06138 0.00040 -0.00024 -0.00222 -0.00249 -1.06387 D23 1.03654 0.00032 0.00002 -0.00374 -0.00374 1.03281 D24 3.11987 0.00038 -0.00014 -0.00258 -0.00274 3.11713 D25 -1.07620 0.00015 0.00030 0.01248 0.01277 -1.06343 D26 1.00713 0.00021 0.00014 0.01364 0.01377 1.02089 D27 3.10505 0.00013 0.00040 0.01212 0.01252 3.11757 D28 0.97982 0.00028 0.00008 0.01897 0.01903 0.99885 D29 3.06314 0.00034 -0.00007 0.02013 0.02003 3.08317 D30 -1.12212 0.00026 0.00018 0.01862 0.01879 -1.10334 D31 -3.11987 -0.00038 0.00014 0.00258 0.00274 -3.11713 D32 -1.03654 -0.00032 -0.00002 0.00374 0.00374 -1.03281 D33 1.06138 -0.00040 0.00024 0.00222 0.00249 1.06387 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 2.10771 0.00027 0.00024 0.00390 0.00414 2.11185 D39 -2.10771 -0.00027 -0.00024 -0.00390 -0.00414 -2.11185 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.03388 0.00027 0.00024 0.00390 0.00414 -1.02974 D42 1.03388 -0.00027 -0.00024 -0.00390 -0.00414 1.02974 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 2.11737 0.00018 0.00032 0.00247 0.00279 2.12016 D45 -2.11737 -0.00018 -0.00032 -0.00247 -0.00279 -2.12016 D46 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 -1.02422 0.00018 0.00032 0.00247 0.00279 -1.02143 D48 1.02422 -0.00018 -0.00032 -0.00247 -0.00279 1.02143 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002533 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.079010 0.001800 NO RMS Displacement 0.018205 0.001200 NO Predicted change in Energy=-1.220738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022093 0.000000 -0.004529 2 6 0 -0.005162 0.000000 1.540868 3 6 0 1.445354 -0.000000 2.033610 4 6 0 1.949021 -0.000000 3.279082 5 6 0 3.447896 -0.000000 3.492428 6 1 0 3.764381 0.878885 4.070887 7 1 0 3.764381 -0.878885 4.070887 8 1 0 3.998490 -0.000000 2.546741 9 6 0 1.159993 -0.000000 4.567256 10 1 0 1.418956 -0.878364 5.174030 11 1 0 1.418956 0.878364 5.174030 12 1 0 0.079256 -0.000000 4.424117 13 1 0 2.182515 0.000000 1.229028 14 6 0 -0.759386 -1.266392 2.004860 15 1 0 -0.841728 -1.325654 3.094237 16 1 0 -1.776632 -1.277912 1.593828 17 1 0 -0.246961 -2.171654 1.660190 18 6 0 -0.759386 1.266392 2.004860 19 1 0 -0.246961 2.171654 1.660190 20 1 0 -1.776632 1.277912 1.593828 21 1 0 -0.841728 1.325654 3.094237 22 1 0 0.540305 0.885740 -0.390578 23 1 0 0.540305 -0.885740 -0.390578 24 1 0 -0.995173 0.000000 -0.412105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545638 0.000000 3 C 2.485897 1.531924 0.000000 4 C 3.807250 2.615381 1.343458 0.000000 5 C 4.895388 3.966382 2.477563 1.513982 0.000000 6 H 5.602336 4.624163 3.209489 2.166777 1.098734 7 H 5.602336 4.624163 3.209489 2.166777 1.098734 8 H 4.724480 4.128075 2.604190 2.176384 1.094293 9 C 4.711267 3.242932 2.549665 1.510615 2.527796 10 H 5.435092 3.999937 3.261052 2.154837 2.777752 11 H 5.435092 3.999937 3.261052 2.154837 2.777752 12 H 4.429015 2.884484 2.753316 2.192516 3.495107 13 H 2.487787 2.209790 1.091219 2.063309 2.593100 14 C 2.500420 1.545280 2.542726 3.250055 4.638731 15 H 3.479353 2.206843 2.848339 3.095126 4.507414 16 H 2.724557 2.184941 3.493946 4.284113 5.703808 17 H 2.749502 2.188330 2.778391 3.487009 4.661024 18 C 2.500420 1.545280 2.542726 3.250055 4.638731 19 H 2.749502 2.188330 2.778391 3.487009 4.661024 20 H 2.724557 2.184941 3.493946 4.284113 5.703808 21 H 3.479353 2.206843 2.848339 3.095126 4.507414 22 H 1.096409 2.193754 2.735021 4.029320 4.931162 23 H 1.096409 2.193754 2.735021 4.029320 4.931162 24 H 1.095878 2.189572 3.455097 4.721561 5.914916 6 7 8 9 10 6 H 0.000000 7 H 1.757770 0.000000 8 H 1.774899 1.774899 0.000000 9 C 2.793145 2.793145 3.484185 0.000000 10 H 3.131432 2.591899 3.785256 1.098526 0.000000 11 H 2.591899 3.131432 3.785256 1.098526 1.756728 12 H 3.804912 3.804912 4.345680 1.090174 1.768810 13 H 3.369110 3.369110 2.243688 3.491321 4.113100 14 C 5.416193 4.988296 4.953258 3.442912 3.865150 15 H 5.199046 4.729660 5.048249 2.816741 3.104239 16 H 6.441305 6.082587 5.991087 4.370137 4.815524 17 H 5.586422 4.855263 4.850352 3.891868 4.098165 18 C 4.988296 5.416193 4.953258 3.442912 4.403271 19 H 4.855263 5.586422 4.850352 3.891868 4.942162 20 H 6.082587 6.441305 5.991087 4.370137 5.261098 21 H 4.729660 5.199046 5.048249 2.816741 3.780731 22 H 5.504487 5.780418 4.622924 5.074315 5.903300 23 H 5.780418 5.504487 4.622924 5.074315 5.633556 24 H 6.597196 6.597196 5.804432 5.425751 6.148532 11 12 13 14 15 11 H 0.000000 12 H 1.768810 0.000000 13 H 4.113100 3.825218 0.000000 14 C 4.403271 2.856550 3.295519 0.000000 15 H 3.780731 2.091448 3.792415 1.094091 0.000000 16 H 5.261098 3.617723 4.176240 1.097210 1.768489 17 H 4.942162 3.530127 3.286995 1.095844 1.768037 18 C 3.865150 2.856550 3.295519 2.532785 2.812869 19 H 4.098165 3.530127 3.286995 3.493070 3.826409 20 H 4.815524 3.617723 4.176240 2.770780 3.147035 21 H 3.104239 2.091448 3.792415 2.812869 2.651309 22 H 5.633556 4.917153 2.470731 3.472606 4.352495 23 H 5.903300 4.917153 2.470731 2.751765 3.774583 24 H 6.148532 4.954134 3.576453 2.738806 3.751711 16 17 18 19 20 16 H 0.000000 17 H 1.772871 0.000000 18 C 2.770780 3.493070 0.000000 19 H 3.774096 4.343308 1.095844 0.000000 20 H 2.555823 3.774096 1.097210 1.772871 0.000000 21 H 3.147035 3.826409 1.094091 1.768037 1.768489 22 H 3.739980 3.764717 2.751765 2.545390 3.075688 23 H 3.075688 2.545390 3.472606 3.764717 3.739980 24 H 2.503498 3.093591 2.738806 3.093591 2.503498 21 22 23 24 21 H 0.000000 22 H 3.774583 0.000000 23 H 4.352495 1.771480 0.000000 24 H 3.751711 1.772764 1.772764 0.000000 Stoichiometry C8H16 Framework group CS[SG(C6H4),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816386 -2.355758 0.000000 2 6 0 -0.131919 -1.135220 0.000000 3 6 0 0.733613 0.128760 -0.000000 4 6 0 0.390048 1.427545 -0.000000 5 6 0 1.461787 2.496899 -0.000000 6 1 0 1.368294 3.149614 -0.878885 7 1 0 1.368294 3.149614 0.878885 8 1 0 2.469416 2.070097 -0.000000 9 6 0 -1.013742 1.985516 0.000000 10 1 0 -1.170248 2.626408 0.878364 11 1 0 -1.170248 2.626408 -0.878364 12 1 0 -1.792909 1.223034 0.000000 13 1 0 1.805969 -0.073258 -0.000000 14 6 0 -1.013742 -1.216029 1.266392 15 1 0 -1.732745 -0.393497 1.325654 16 1 0 -1.581487 -2.154859 1.277912 17 1 0 -0.396981 -1.184683 2.171654 18 6 0 -1.013742 -1.216029 -1.266392 19 1 0 -0.396981 -1.184683 -2.171654 20 1 0 -1.581487 -2.154859 -1.277912 21 1 0 -1.732745 -0.393497 -1.325654 22 1 0 1.462586 -2.354061 -0.885740 23 1 0 1.462586 -2.354061 0.885740 24 1 0 0.246552 -3.291834 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0471273 1.2449676 1.1162550 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.5809830873 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.15D-03 NBF= 101 51 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 101 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/527700/Gau-22768.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000549 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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 symmetry-blocked form, NReq=101886280. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7814988. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1604. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1430 582. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1590. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1110 1020. Error on total polarization charges = 0.00999 SCF Done: E(RB3LYP) = -314.478917983 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136054 -0.000000000 0.000636514 2 6 0.000576446 0.000000000 -0.000184012 3 6 -0.000123983 0.000000000 -0.000144312 4 6 0.000752077 -0.000000000 0.000520525 5 6 -0.000371762 0.000000000 -0.000317465 6 1 0.000034740 0.000321119 0.000223667 7 1 0.000034740 -0.000321119 0.000223667 8 1 0.000022555 0.000000000 -0.000280569 9 6 -0.000435261 0.000000000 0.000024951 10 1 0.000136705 -0.000286345 0.000202075 11 1 0.000136705 0.000286345 0.000202075 12 1 0.000526042 -0.000000000 0.000347123 13 1 0.000130497 0.000000000 -0.000265611 14 6 -0.000493393 -0.000428241 0.000072445 15 1 -0.000031499 -0.000045581 -0.000258499 16 1 -0.000275332 0.000018628 -0.000230965 17 1 0.000168198 -0.000273684 -0.000126144 18 6 -0.000493393 0.000428241 0.000072445 19 1 0.000168198 0.000273684 -0.000126144 20 1 -0.000275332 -0.000018628 -0.000230965 21 1 -0.000031499 0.000045581 -0.000258499 22 1 0.000159035 0.000341300 0.000002267 23 1 0.000159035 -0.000341300 0.000002267 24 1 -0.000337462 0.000000000 -0.000106837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752077 RMS 0.000267639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002755800 RMS 0.000483913 Search for a local minimum. Step number 3 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.45D-05 DEPred=-1.22D-04 R= 5.28D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 7.7890D-01 2.1254D-01 Trust test= 5.28D-01 RLast= 7.08D-02 DXMaxT set to 4.63D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00234 0.00474 0.00570 Eigenvalues --- 0.00640 0.01236 0.01419 0.02796 0.05145 Eigenvalues --- 0.05303 0.05303 0.05376 0.05399 0.05441 Eigenvalues --- 0.05497 0.05561 0.05590 0.06774 0.06796 Eigenvalues --- 0.06923 0.07261 0.12152 0.14898 0.15222 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16099 0.16144 Eigenvalues --- 0.23175 0.24627 0.27240 0.27715 0.28387 Eigenvalues --- 0.29553 0.30738 0.31288 0.31829 0.32018 Eigenvalues --- 0.32049 0.32140 0.32161 0.32162 0.32184 Eigenvalues --- 0.32188 0.32214 0.32229 0.32242 0.32248 Eigenvalues --- 0.32535 0.32643 0.33394 0.34715 0.38400 Eigenvalues --- 0.57566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.11910761D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76412 0.23588 Iteration 1 RMS(Cart)= 0.01170047 RMS(Int)= 0.00003195 Iteration 2 RMS(Cart)= 0.00004748 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 2.52D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92083 -0.00054 -0.00030 -0.00077 -0.00108 2.91975 R2 2.07191 0.00035 0.00042 0.00012 0.00054 2.07245 R3 2.07191 0.00035 0.00042 0.00012 0.00054 2.07245 R4 2.07091 0.00035 0.00033 0.00028 0.00061 2.07152 R5 2.89492 0.00104 -0.00017 0.00258 0.00241 2.89733 R6 2.92016 0.00074 -0.00076 0.00309 0.00232 2.92248 R7 2.92016 0.00074 -0.00076 0.00309 0.00232 2.92248 R8 2.53877 0.00137 0.00038 0.00103 0.00141 2.54018 R9 2.06210 0.00028 0.00018 0.00032 0.00050 2.06261 R10 2.86101 -0.00030 -0.00038 0.00002 -0.00037 2.86064 R11 2.85465 0.00047 -0.00019 0.00135 0.00115 2.85580 R12 2.07631 0.00038 0.00015 0.00064 0.00079 2.07709 R13 2.07631 0.00038 0.00015 0.00064 0.00079 2.07709 R14 2.06791 0.00026 0.00035 0.00004 0.00039 2.06830 R15 2.07591 0.00037 0.00021 0.00050 0.00071 2.07663 R16 2.07591 0.00037 0.00021 0.00050 0.00071 2.07663 R17 2.06013 -0.00057 -0.00011 -0.00089 -0.00100 2.05913 R18 2.06753 -0.00025 0.00021 -0.00081 -0.00059 2.06694 R19 2.07343 0.00034 0.00052 -0.00009 0.00043 2.07386 R20 2.07085 0.00034 0.00021 0.00047 0.00068 2.07152 R21 2.07085 0.00034 0.00021 0.00047 0.00068 2.07152 R22 2.07343 0.00034 0.00052 -0.00009 0.00043 2.07386 R23 2.06753 -0.00025 0.00021 -0.00081 -0.00059 2.06694 A1 1.93947 -0.00015 0.00085 -0.00212 -0.00127 1.93821 A2 1.93947 -0.00015 0.00085 -0.00212 -0.00127 1.93821 A3 1.93424 0.00002 0.00043 -0.00062 -0.00019 1.93404 A4 1.88101 0.00016 -0.00030 0.00119 0.00089 1.88190 A5 1.88366 0.00007 -0.00098 0.00197 0.00099 1.88465 A6 1.88366 0.00007 -0.00098 0.00197 0.00099 1.88465 A7 1.88063 -0.00029 -0.00073 -0.00229 -0.00302 1.87761 A8 1.88475 -0.00024 -0.00199 -0.00056 -0.00255 1.88220 A9 1.88475 -0.00024 -0.00199 -0.00056 -0.00255 1.88220 A10 1.94504 0.00031 0.00112 0.00228 0.00341 1.94845 A11 1.94504 0.00031 0.00112 0.00228 0.00341 1.94845 A12 1.92116 0.00010 0.00214 -0.00136 0.00078 1.92194 A13 2.28256 0.00276 0.00161 0.00570 0.00731 2.28987 A14 1.98502 -0.00146 -0.00018 -0.00429 -0.00448 1.98054 A15 2.01561 -0.00129 -0.00143 -0.00141 -0.00283 2.01277 A16 2.09648 -0.00118 -0.00029 -0.00270 -0.00299 2.09349 A17 2.20773 0.00196 0.00242 0.00116 0.00358 2.21131 A18 1.97898 -0.00078 -0.00213 0.00155 -0.00059 1.97839 A19 1.93838 -0.00007 0.00007 -0.00045 -0.00037 1.93800 A20 1.93838 -0.00007 0.00007 -0.00045 -0.00037 1.93800 A21 1.95665 -0.00013 0.00031 -0.00105 -0.00073 1.95591 A22 1.85428 0.00006 0.00148 -0.00222 -0.00074 1.85354 A23 1.88604 0.00011 -0.00097 0.00212 0.00115 1.88719 A24 1.88604 0.00011 -0.00097 0.00212 0.00115 1.88719 A25 1.92611 -0.00013 0.00009 -0.00086 -0.00077 1.92534 A26 1.92611 -0.00013 0.00009 -0.00086 -0.00077 1.92534 A27 1.98869 0.00045 0.00154 -0.00044 0.00110 1.98979 A28 1.85320 -0.00000 0.00098 -0.00218 -0.00120 1.85201 A29 1.88202 -0.00011 -0.00139 0.00216 0.00076 1.88278 A30 1.88202 -0.00011 -0.00139 0.00216 0.00076 1.88278 A31 1.96069 0.00015 0.00201 -0.00258 -0.00057 1.96012 A32 1.92691 -0.00013 0.00134 -0.00295 -0.00161 1.92530 A33 1.93299 -0.00004 -0.00024 0.00016 -0.00008 1.93291 A34 1.87828 0.00002 -0.00157 0.00293 0.00136 1.87964 A35 1.87928 -0.00003 -0.00098 0.00177 0.00078 1.88006 A36 1.88287 0.00003 -0.00076 0.00099 0.00024 1.88310 A37 1.93299 -0.00004 -0.00024 0.00016 -0.00008 1.93291 A38 1.92691 -0.00013 0.00134 -0.00295 -0.00161 1.92530 A39 1.96069 0.00015 0.00201 -0.00258 -0.00057 1.96012 A40 1.88287 0.00003 -0.00076 0.00099 0.00024 1.88310 A41 1.87928 -0.00003 -0.00098 0.00177 0.00078 1.88006 A42 1.87828 0.00002 -0.00157 0.00293 0.00136 1.87964 D1 -1.04725 0.00000 -0.00039 0.00067 0.00028 -1.04696 D2 3.13284 -0.00007 -0.00020 -0.00044 -0.00065 3.13219 D3 1.05585 0.00007 -0.00057 0.00178 0.00122 1.05707 D4 1.04725 -0.00000 0.00039 -0.00067 -0.00028 1.04696 D5 -1.05585 -0.00007 0.00057 -0.00178 -0.00122 -1.05707 D6 -3.13284 0.00007 0.00020 0.00044 0.00065 -3.13219 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.03849 -0.00007 0.00018 -0.00111 -0.00093 1.03756 D9 -1.03849 0.00007 -0.00018 0.00111 0.00093 -1.03756 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -1.07684 -0.00029 -0.00223 -0.00078 -0.00302 -1.07986 D13 2.06475 -0.00029 -0.00223 -0.00078 -0.00302 2.06173 D14 1.07684 0.00029 0.00223 0.00078 0.00302 1.07986 D15 -2.06475 0.00029 0.00223 0.00078 0.00302 -2.06173 D16 -3.11757 0.00004 0.00295 0.00039 0.00335 -3.11422 D17 -1.02089 0.00007 0.00325 0.00035 0.00359 -1.01730 D18 1.06343 -0.00000 0.00301 -0.00021 0.00280 1.06623 D19 1.10334 0.00036 0.00443 0.00222 0.00665 1.10998 D20 -3.08317 0.00040 0.00473 0.00217 0.00689 -3.07628 D21 -0.99885 0.00032 0.00449 0.00161 0.00610 -0.99275 D22 -1.06387 -0.00033 0.00059 -0.00136 -0.00076 -1.06463 D23 1.03281 -0.00030 0.00088 -0.00140 -0.00052 1.03229 D24 3.11713 -0.00038 0.00065 -0.00196 -0.00131 3.11581 D25 -1.06343 0.00000 -0.00301 0.00021 -0.00280 -1.06623 D26 1.02089 -0.00007 -0.00325 -0.00035 -0.00359 1.01730 D27 3.11757 -0.00004 -0.00295 -0.00039 -0.00335 3.11422 D28 0.99885 -0.00032 -0.00449 -0.00161 -0.00610 0.99275 D29 3.08317 -0.00040 -0.00473 -0.00217 -0.00689 3.07628 D30 -1.10334 -0.00036 -0.00443 -0.00222 -0.00665 -1.10998 D31 -3.11713 0.00038 -0.00065 0.00196 0.00131 -3.11581 D32 -1.03281 0.00030 -0.00088 0.00140 0.00052 -1.03229 D33 1.06387 0.00033 -0.00059 0.00136 0.00076 1.06463 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 2.11185 0.00000 -0.00098 0.00167 0.00070 2.11255 D39 -2.11185 -0.00000 0.00098 -0.00167 -0.00070 -2.11255 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 -1.02974 0.00000 -0.00098 0.00167 0.00070 -1.02904 D42 1.02974 -0.00000 0.00098 -0.00167 -0.00070 1.02904 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 2.12016 0.00008 -0.00066 0.00186 0.00120 2.12136 D45 -2.12016 -0.00008 0.00066 -0.00186 -0.00120 -2.12136 D46 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 -1.02143 0.00008 -0.00066 0.00186 0.00120 -1.02023 D48 1.02143 -0.00008 0.00066 -0.00186 -0.00120 1.02023 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002756 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.041468 0.001800 NO RMS Displacement 0.011699 0.001200 NO Predicted change in Energy=-4.063180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027713 0.000000 -0.001608 2 6 0 -0.009225 0.000000 1.543018 3 6 0 1.440889 -0.000000 2.040887 4 6 0 1.949894 -0.000000 3.284995 5 6 0 3.450043 -0.000000 3.487738 6 1 0 3.770248 0.878975 4.064802 7 1 0 3.770248 -0.878975 4.064802 8 1 0 3.993359 -0.000000 2.537614 9 6 0 1.170414 -0.000000 4.579681 10 1 0 1.435538 -0.878270 5.184609 11 1 0 1.435538 0.878270 5.184609 12 1 0 0.088992 -0.000000 4.446061 13 1 0 2.177241 0.000000 1.235203 14 6 0 -0.768658 -1.267746 1.998842 15 1 0 -0.861888 -1.327089 3.087022 16 1 0 -1.781415 -1.277723 1.576239 17 1 0 -0.252675 -2.172992 1.658324 18 6 0 -0.768658 1.267746 1.998842 19 1 0 -0.252675 2.172992 1.658324 20 1 0 -1.781415 1.277723 1.576239 21 1 0 -0.861888 1.327089 3.087022 22 1 0 0.548944 0.886258 -0.383189 23 1 0 0.548944 -0.886258 -0.383189 24 1 0 -0.987354 0.000000 -0.415487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545068 0.000000 3 C 2.483717 1.533200 0.000000 4 C 3.807431 2.621570 1.344206 0.000000 5 C 4.887522 3.968434 2.475899 1.513788 0.000000 6 H 5.595968 4.627786 3.208542 2.166654 1.099150 7 H 5.595968 4.627786 3.208542 2.166654 1.099150 8 H 4.708927 4.124305 2.600353 2.175851 1.094499 9 C 4.721649 3.257740 2.553161 1.511225 2.527657 10 H 5.445197 4.014957 3.264104 2.155100 2.776502 11 H 5.445197 4.014957 3.264104 2.155100 2.776502 12 H 4.448091 2.904704 2.759074 2.193406 3.495003 13 H 2.479954 2.208027 1.091485 2.062361 2.587265 14 C 2.498636 1.546510 2.547753 3.263724 4.649885 15 H 3.477383 2.207294 2.856282 3.115522 4.529293 16 H 2.719397 2.185026 3.497387 4.298266 5.714417 17 H 2.748797 2.189625 2.781440 3.495606 4.666773 18 C 2.498636 1.546510 2.547753 3.263724 4.649885 19 H 2.748797 2.189625 2.781440 3.495606 4.666773 20 H 2.719397 2.185026 3.497387 4.298266 5.714417 21 H 3.477383 2.207294 2.856282 3.115522 4.529293 22 H 1.096695 2.192551 2.730781 4.025381 4.917918 23 H 1.096695 2.192551 2.730781 4.025381 4.917918 24 H 1.096201 2.189173 3.454003 4.724509 5.909793 6 7 8 9 10 6 H 0.000000 7 H 1.757951 0.000000 8 H 1.776142 1.776142 0.000000 9 C 2.792281 2.792281 3.484114 0.000000 10 H 3.129337 2.589371 3.784229 1.098903 0.000000 11 H 2.589371 3.129337 3.784229 1.098903 1.756541 12 H 3.803893 3.803893 4.345831 1.089645 1.769180 13 H 3.364060 3.364060 2.234850 3.492740 4.113307 14 C 5.429390 5.002100 4.957243 3.468128 3.893493 15 H 5.222975 4.755371 5.063244 2.849465 3.143164 16 H 6.454863 6.096959 5.992064 4.400742 4.850637 17 H 5.593706 4.863078 4.850139 3.909143 4.118380 18 C 5.002100 5.429390 4.957243 3.468128 4.428654 19 H 4.863078 5.593706 4.850139 3.909143 4.959329 20 H 6.096959 6.454863 5.992064 4.400742 5.293149 21 H 4.755371 5.222975 5.063244 2.849465 3.813352 22 H 5.491947 5.768664 4.602232 5.079543 5.907621 23 H 5.768664 5.491947 4.602232 5.079543 5.637951 24 H 6.593964 6.593964 5.790363 5.441292 6.164644 11 12 13 14 15 11 H 0.000000 12 H 1.769180 0.000000 13 H 4.113307 3.830195 0.000000 14 C 4.428654 2.886456 3.296763 0.000000 15 H 3.813352 2.124224 3.798251 1.093778 0.000000 16 H 5.293149 3.656074 4.173708 1.097437 1.769303 17 H 4.959329 3.551071 3.287159 1.096203 1.768578 18 C 3.893493 2.886456 3.296763 2.535491 2.815315 19 H 4.118380 3.551071 3.287159 3.495836 3.829215 20 H 4.850637 3.656074 4.173708 2.771945 3.148498 21 H 3.143164 2.124224 3.798251 2.815315 2.654179 22 H 5.637951 4.931396 2.460894 3.471294 4.351060 23 H 5.907621 4.931396 2.460894 2.748759 3.771889 24 H 6.164644 4.979274 3.569235 2.735688 3.747596 16 17 18 19 20 16 H 0.000000 17 H 1.773497 0.000000 18 C 2.771945 3.495836 0.000000 19 H 3.775078 4.345984 1.096203 0.000000 20 H 2.555446 3.775078 1.097437 1.773497 0.000000 21 H 3.148498 3.829215 1.093778 1.768578 1.769303 22 H 3.735337 3.764224 2.748759 2.542844 3.069719 23 H 3.069719 2.542844 3.471294 3.764224 3.735337 24 H 2.496013 3.092303 2.735688 3.092303 2.496013 21 22 23 24 21 H 0.000000 22 H 3.771889 0.000000 23 H 4.351060 1.772516 0.000000 24 H 3.747596 1.773896 1.773896 0.000000 Stoichiometry C8H16 Framework group CS[SG(C6H4),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823713 -2.349350 0.000000 2 6 0 -0.133648 -1.136629 0.000000 3 6 0 0.726639 0.132469 0.000000 4 6 0 0.386268 1.432868 -0.000000 5 6 0 1.463835 2.496072 -0.000000 6 1 0 1.373203 3.149769 -0.878975 7 1 0 1.373203 3.149769 0.878975 8 1 0 2.468932 2.062819 -0.000000 9 6 0 -1.014611 1.999734 -0.000000 10 1 0 -1.166018 2.642622 0.878270 11 1 0 -1.166018 2.642622 -0.878270 12 1 0 -1.798931 1.243316 -0.000000 13 1 0 1.799304 -0.069352 0.000000 14 6 0 -1.014611 -1.228382 1.267746 15 1 0 -1.742798 -0.414397 1.327089 16 1 0 -1.570448 -2.174593 1.277723 17 1 0 -0.397546 -1.190679 2.172992 18 6 0 -1.014611 -1.228382 -1.267746 19 1 0 -0.397546 -1.190679 -2.172992 20 1 0 -1.570448 -2.174593 -1.277723 21 1 0 -1.742798 -0.414397 -1.327089 22 1 0 1.469639 -2.341327 -0.886258 23 1 0 1.469639 -2.341327 0.886258 24 1 0 0.260789 -3.289975 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0415385 1.2400706 1.1120728 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.1566409048 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.16D-03 NBF= 101 51 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 101 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/527700/Gau-22768.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000677 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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 symmetry-blocked form, NReq=101886280. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7912128. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1595. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1436 581. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 870 602. Error on total polarization charges = 0.00999 SCF Done: E(RB3LYP) = -314.478954065 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026236 -0.000000000 0.000258071 2 6 0.000380686 -0.000000000 -0.000011042 3 6 -0.000363189 -0.000000000 0.000115362 4 6 0.000068605 -0.000000000 0.000024905 5 6 -0.000175304 -0.000000000 0.000051013 6 1 0.000030366 0.000149647 0.000011446 7 1 0.000030366 -0.000149647 0.000011446 8 1 0.000060201 0.000000000 -0.000030760 9 6 0.000202201 0.000000000 -0.000189247 10 1 -0.000022094 -0.000144197 0.000021996 11 1 -0.000022094 0.000144197 0.000021996 12 1 -0.000165528 0.000000000 -0.000035332 13 1 0.000065662 0.000000000 -0.000088118 14 6 0.000077598 0.000190652 -0.000037700 15 1 -0.000040537 -0.000028609 0.000182577 16 1 -0.000128237 -0.000027728 -0.000028394 17 1 0.000065430 -0.000048487 -0.000022095 18 6 0.000077598 -0.000190652 -0.000037700 19 1 0.000065430 0.000048487 -0.000022095 20 1 -0.000128237 0.000027728 -0.000028394 21 1 -0.000040537 0.000028609 0.000182577 22 1 0.000031692 0.000127761 -0.000117385 23 1 0.000031692 -0.000127761 -0.000117385 24 1 -0.000075532 0.000000000 -0.000115742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380686 RMS 0.000111766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298933 RMS 0.000081768 Search for a local minimum. Step number 4 out of a maximum of 124 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= -3.61D-05 DEPred=-4.06D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 7.7890D-01 7.2244D-02 Trust test= 8.88D-01 RLast= 2.41D-02 DXMaxT set to 4.63D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00234 0.00474 0.00570 Eigenvalues --- 0.00640 0.01236 0.01419 0.02796 0.05143 Eigenvalues --- 0.05308 0.05310 0.05379 0.05443 0.05447 Eigenvalues --- 0.05508 0.05588 0.05599 0.06765 0.06927 Eigenvalues --- 0.07086 0.07331 0.12792 0.14883 0.15306 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.16077 0.16143 Eigenvalues --- 0.22992 0.24783 0.27259 0.27701 0.28387 Eigenvalues --- 0.29468 0.30871 0.31280 0.32018 0.32042 Eigenvalues --- 0.32078 0.32141 0.32161 0.32162 0.32184 Eigenvalues --- 0.32194 0.32214 0.32226 0.32242 0.32248 Eigenvalues --- 0.32535 0.32702 0.33016 0.33540 0.41145 Eigenvalues --- 0.58167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.81719276D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86081 0.02223 0.11696 Iteration 1 RMS(Cart)= 0.00130942 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000114 ClnCor: largest displacement from symmetrization is 8.72D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91975 0.00009 -0.00000 0.00020 0.00020 2.91995 R2 2.07245 0.00016 0.00013 0.00035 0.00049 2.07294 R3 2.07245 0.00016 0.00013 0.00035 0.00049 2.07294 R4 2.07152 0.00011 0.00008 0.00029 0.00036 2.07188 R5 2.89733 -0.00030 -0.00042 -0.00034 -0.00076 2.89657 R6 2.92248 -0.00003 -0.00070 0.00059 -0.00011 2.92237 R7 2.92248 -0.00003 -0.00070 0.00059 -0.00011 2.92237 R8 2.54018 -0.00011 -0.00001 -0.00005 -0.00006 2.54012 R9 2.06261 0.00011 0.00002 0.00029 0.00031 2.06292 R10 2.86064 -0.00005 -0.00014 -0.00004 -0.00018 2.86046 R11 2.85580 -0.00015 -0.00026 -0.00013 -0.00039 2.85541 R12 2.07709 0.00013 -0.00004 0.00043 0.00039 2.07749 R13 2.07709 0.00013 -0.00004 0.00043 0.00039 2.07749 R14 2.06830 0.00006 0.00012 0.00010 0.00022 2.06852 R15 2.07663 0.00012 0.00001 0.00036 0.00037 2.07699 R16 2.07663 0.00012 0.00001 0.00036 0.00037 2.07699 R17 2.05913 0.00017 0.00009 0.00030 0.00039 2.05952 R18 2.06694 0.00019 0.00019 0.00030 0.00049 2.06743 R19 2.07386 0.00013 0.00020 0.00022 0.00042 2.07427 R20 2.07152 0.00008 0.00001 0.00025 0.00026 2.07178 R21 2.07152 0.00008 0.00001 0.00025 0.00026 2.07178 R22 2.07386 0.00013 0.00020 0.00022 0.00042 2.07427 R23 2.06694 0.00019 0.00019 0.00030 0.00049 2.06743 A1 1.93821 0.00007 0.00060 -0.00014 0.00046 1.93867 A2 1.93821 0.00007 0.00060 -0.00014 0.00046 1.93867 A3 1.93404 0.00007 0.00024 0.00007 0.00031 1.93435 A4 1.88190 -0.00005 -0.00027 0.00021 -0.00006 1.88184 A5 1.88465 -0.00008 -0.00062 0.00001 -0.00062 1.88404 A6 1.88465 -0.00008 -0.00062 0.00001 -0.00062 1.88404 A7 1.87761 0.00005 0.00006 0.00058 0.00063 1.87824 A8 1.88220 0.00002 -0.00063 0.00068 0.00005 1.88225 A9 1.88220 0.00002 -0.00063 0.00068 0.00005 1.88225 A10 1.94845 -0.00002 0.00008 -0.00023 -0.00015 1.94830 A11 1.94845 -0.00002 0.00008 -0.00023 -0.00015 1.94830 A12 1.92194 -0.00004 0.00095 -0.00135 -0.00039 1.92154 A13 2.28987 -0.00024 -0.00022 -0.00025 -0.00046 2.28941 A14 1.98054 0.00011 0.00053 -0.00031 0.00022 1.98076 A15 2.01277 0.00013 -0.00031 0.00056 0.00024 2.01301 A16 2.09349 0.00022 0.00027 0.00032 0.00059 2.09408 A17 2.21131 -0.00030 0.00070 -0.00126 -0.00056 2.21075 A18 1.97839 0.00008 -0.00098 0.00094 -0.00003 1.97836 A19 1.93800 -0.00002 0.00009 -0.00013 -0.00005 1.93796 A20 1.93800 -0.00002 0.00009 -0.00013 -0.00005 1.93796 A21 1.95591 0.00004 0.00026 -0.00016 0.00010 1.95601 A22 1.85354 0.00007 0.00084 -0.00009 0.00075 1.85429 A23 1.88719 -0.00003 -0.00064 0.00027 -0.00037 1.88682 A24 1.88719 -0.00003 -0.00064 0.00027 -0.00037 1.88682 A25 1.92534 0.00000 0.00015 -0.00008 0.00007 1.92541 A26 1.92534 0.00000 0.00015 -0.00008 0.00007 1.92541 A27 1.98979 -0.00004 0.00061 -0.00077 -0.00016 1.98963 A28 1.85201 0.00007 0.00065 0.00016 0.00081 1.85282 A29 1.88278 -0.00001 -0.00080 0.00043 -0.00037 1.88241 A30 1.88278 -0.00001 -0.00080 0.00043 -0.00037 1.88241 A31 1.96012 0.00004 0.00108 -0.00067 0.00041 1.96054 A32 1.92530 0.00005 0.00089 -0.00046 0.00043 1.92573 A33 1.93291 -0.00006 -0.00011 -0.00024 -0.00035 1.93256 A34 1.87964 -0.00004 -0.00097 0.00067 -0.00030 1.87934 A35 1.88006 0.00000 -0.00060 0.00042 -0.00018 1.87988 A36 1.88310 0.00000 -0.00041 0.00036 -0.00005 1.88306 A37 1.93291 -0.00006 -0.00011 -0.00024 -0.00035 1.93256 A38 1.92530 0.00005 0.00089 -0.00046 0.00043 1.92573 A39 1.96012 0.00004 0.00108 -0.00067 0.00041 1.96054 A40 1.88310 0.00000 -0.00041 0.00036 -0.00005 1.88306 A41 1.88006 0.00000 -0.00060 0.00042 -0.00018 1.87988 A42 1.87964 -0.00004 -0.00097 0.00067 -0.00030 1.87934 D1 -1.04696 -0.00002 -0.00023 -0.00004 -0.00027 -1.04723 D2 3.13219 -0.00003 -0.00001 -0.00047 -0.00048 3.13171 D3 1.05707 -0.00000 -0.00045 0.00039 -0.00006 1.05701 D4 1.04696 0.00002 0.00023 0.00004 0.00027 1.04723 D5 -1.05707 0.00000 0.00045 -0.00039 0.00006 -1.05701 D6 -3.13219 0.00003 0.00001 0.00047 0.00048 -3.13171 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 1.03756 -0.00001 0.00022 -0.00043 -0.00021 1.03735 D9 -1.03756 0.00001 -0.00022 0.00043 0.00021 -1.03735 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.07986 0.00004 -0.00069 0.00105 0.00037 -1.07949 D13 2.06173 0.00004 -0.00069 0.00105 0.00037 2.06210 D14 1.07986 -0.00004 0.00069 -0.00105 -0.00037 1.07949 D15 -2.06173 -0.00004 0.00069 -0.00105 -0.00037 -2.06210 D16 -3.11422 0.00001 0.00100 0.00103 0.00203 -3.11219 D17 -1.01730 0.00002 0.00111 0.00111 0.00222 -1.01508 D18 1.06623 0.00003 0.00110 0.00112 0.00222 1.06845 D19 1.10998 -0.00005 0.00127 0.00004 0.00131 1.11130 D20 -3.07628 -0.00004 0.00138 0.00012 0.00151 -3.07477 D21 -0.99275 -0.00003 0.00138 0.00013 0.00151 -0.99125 D22 -1.06463 0.00003 0.00040 0.00150 0.00190 -1.06274 D23 1.03229 0.00003 0.00051 0.00158 0.00209 1.03438 D24 3.11581 0.00004 0.00050 0.00159 0.00209 3.11791 D25 -1.06623 -0.00003 -0.00110 -0.00112 -0.00222 -1.06845 D26 1.01730 -0.00002 -0.00111 -0.00111 -0.00222 1.01508 D27 3.11422 -0.00001 -0.00100 -0.00103 -0.00203 3.11219 D28 0.99275 0.00003 -0.00138 -0.00013 -0.00151 0.99125 D29 3.07628 0.00004 -0.00138 -0.00012 -0.00151 3.07477 D30 -1.10998 0.00005 -0.00127 -0.00004 -0.00131 -1.11130 D31 -3.11581 -0.00004 -0.00050 -0.00159 -0.00209 -3.11791 D32 -1.03229 -0.00003 -0.00051 -0.00158 -0.00209 -1.03438 D33 1.06463 -0.00003 -0.00040 -0.00150 -0.00190 1.06274 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 2.11255 -0.00003 -0.00058 0.00014 -0.00044 2.11211 D39 -2.11255 0.00003 0.00058 -0.00014 0.00044 -2.11211 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.02904 -0.00003 -0.00058 0.00014 -0.00044 -1.02948 D42 1.02904 0.00003 0.00058 -0.00014 0.00044 1.02948 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 2.12136 -0.00004 -0.00049 -0.00005 -0.00054 2.12082 D45 -2.12136 0.00004 0.00049 0.00005 0.00054 -2.12082 D46 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 -1.02023 -0.00004 -0.00049 -0.00005 -0.00054 -1.02077 D48 1.02023 0.00004 0.00049 0.00005 0.00054 1.02077 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.004248 0.001800 NO RMS Displacement 0.001310 0.001200 NO Predicted change in Energy=-1.406541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026904 0.000000 -0.001762 2 6 0 -0.008575 0.000000 1.543003 3 6 0 1.441313 -0.000000 2.040288 4 6 0 1.950117 -0.000000 3.284442 5 6 0 3.450021 -0.000000 3.488289 6 1 0 3.769861 0.879388 4.065323 7 1 0 3.769861 -0.879388 4.065323 8 1 0 3.994196 -0.000000 2.538524 9 6 0 1.169824 -0.000000 4.578398 10 1 0 1.434110 -0.878695 5.183431 11 1 0 1.434110 0.878695 5.183431 12 1 0 0.088315 -0.000000 4.443813 13 1 0 2.177703 0.000000 1.234415 14 6 0 -0.767800 -1.267526 1.999592 15 1 0 -0.862006 -1.326185 3.087987 16 1 0 -1.780482 -1.278850 1.576270 17 1 0 -0.250790 -2.172821 1.660328 18 6 0 -0.767800 1.267526 1.999592 19 1 0 -0.250790 2.172821 1.660328 20 1 0 -1.780482 1.278850 1.576270 21 1 0 -0.862006 1.326185 3.087987 22 1 0 0.547576 0.886448 -0.384402 23 1 0 0.547576 -0.886448 -0.384402 24 1 0 -0.988605 0.000000 -0.415068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545173 0.000000 3 C 2.484053 1.532798 0.000000 4 C 3.807609 2.620894 1.344173 0.000000 5 C 4.888578 3.968127 2.476210 1.513693 0.000000 6 H 5.596806 4.627311 3.208774 2.166695 1.099358 7 H 5.596806 4.627311 3.208774 2.166695 1.099358 8 H 4.710887 4.124710 2.601048 2.175925 1.094614 9 C 4.720608 3.256109 2.552589 1.511020 2.527378 10 H 5.444131 4.013248 3.263664 2.155116 2.776600 11 H 5.444131 4.013248 3.263664 2.155116 2.776600 12 H 4.445999 2.902428 2.758176 2.193273 3.494867 13 H 2.480740 2.207949 1.091651 2.062622 2.588193 14 C 2.498718 1.546453 2.547245 3.262597 4.648963 15 H 3.477855 2.207733 2.856872 3.115349 4.529083 16 H 2.718876 2.185456 3.497247 4.297753 5.713969 17 H 2.749693 2.189426 2.780060 3.493264 4.664611 18 C 2.498718 1.546453 2.547245 3.262597 4.648963 19 H 2.749693 2.189426 2.780060 3.493264 4.664611 20 H 2.718876 2.185456 3.497247 4.297753 5.713969 21 H 3.477855 2.207733 2.856872 3.115349 4.529083 22 H 1.096952 2.193168 2.731974 4.026579 4.920134 23 H 1.096952 2.193168 2.731974 4.026579 4.920134 24 H 1.096394 2.189635 3.454457 4.724666 5.910804 6 7 8 9 10 6 H 0.000000 7 H 1.758775 0.000000 8 H 1.776166 1.776166 0.000000 9 C 2.792269 2.792269 3.483987 0.000000 10 H 3.129977 2.589575 3.784399 1.099098 0.000000 11 H 2.589575 3.129977 3.784399 1.099098 1.757390 12 H 3.803992 3.803992 4.345806 1.089850 1.769266 13 H 3.364868 3.364868 2.236145 3.492570 4.113364 14 C 5.428338 5.000827 4.957184 3.465725 3.890556 15 H 5.222446 4.754894 5.063929 2.847530 3.140587 16 H 6.454432 6.096005 5.992353 4.399152 4.848230 17 H 5.591567 4.860310 4.848946 3.905692 4.114110 18 C 5.000827 5.428338 4.957184 3.465725 4.426229 19 H 4.860310 5.591567 4.848946 3.905692 4.956097 20 H 6.096005 6.454432 5.992353 4.399152 5.291523 21 H 4.754894 5.222446 5.063929 2.847530 3.811107 22 H 5.493927 5.770733 4.605266 5.079604 5.907829 23 H 5.770733 5.493927 4.605266 5.079604 5.637976 24 H 6.594713 6.594713 5.792409 5.439993 6.163185 11 12 13 14 15 11 H 0.000000 12 H 1.769266 0.000000 13 H 4.113364 3.829593 0.000000 14 C 4.426229 2.883361 3.296681 0.000000 15 H 3.811107 2.121354 3.799254 1.094038 0.000000 16 H 5.291523 3.653856 4.173674 1.097659 1.769499 17 H 4.956097 3.547384 3.286356 1.096340 1.768781 18 C 3.890556 2.883361 3.296681 2.535051 2.814394 19 H 4.114110 3.547384 3.286356 3.495481 3.828164 20 H 4.848230 3.653856 4.173674 2.772860 3.148824 21 H 3.140587 2.121354 3.799254 2.814394 2.652370 22 H 5.637976 4.930353 2.462453 3.471779 4.352029 23 H 5.907829 4.930353 2.462453 2.749339 3.773298 24 H 6.163185 4.976795 3.570196 2.736048 3.747825 16 17 18 19 20 16 H 0.000000 17 H 1.773756 0.000000 18 C 2.772860 3.495481 0.000000 19 H 3.776382 4.345643 1.096340 0.000000 20 H 2.557699 3.776382 1.097659 1.773756 0.000000 21 H 3.148824 3.828164 1.094038 1.768781 1.769499 22 H 3.735319 3.765295 2.749339 2.544222 3.068888 23 H 3.068888 2.544222 3.471779 3.765295 3.735319 24 H 2.495587 3.093993 2.736048 3.093993 2.495587 21 22 23 24 21 H 0.000000 22 H 3.773298 0.000000 23 H 4.352029 1.772897 0.000000 24 H 3.747825 1.773861 1.773861 0.000000 Stoichiometry C8H16 Framework group CS[SG(C6H4),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823079 -2.349984 -0.000000 2 6 0 -0.133223 -1.136294 -0.000000 3 6 0 0.727210 0.132219 0.000000 4 6 0 0.386626 1.432528 0.000000 5 6 0 1.463312 2.496488 0.000000 6 1 0 1.372394 3.149940 -0.879388 7 1 0 1.372394 3.149940 0.879388 8 1 0 2.468889 2.064058 0.000000 9 6 0 -1.014477 1.998294 0.000000 10 1 0 -1.166629 2.640759 0.878695 11 1 0 -1.166629 2.640759 -0.878695 12 1 0 -1.798272 1.241036 -0.000000 13 1 0 1.800023 -0.069709 0.000000 14 6 0 -1.014477 -1.227327 1.267526 15 1 0 -1.743589 -0.413771 1.326185 16 1 0 -1.569804 -2.174079 1.278850 17 1 0 -0.397345 -1.187993 2.172821 18 6 0 -1.014477 -1.227327 -1.267526 19 1 0 -0.397345 -1.187993 -2.172821 20 1 0 -1.569804 -2.174079 -1.278850 21 1 0 -1.743589 -0.413771 -1.326185 22 1 0 1.469196 -2.343129 -0.886448 23 1 0 1.469196 -2.343129 0.886448 24 1 0 0.259477 -3.290427 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0422867 1.2404393 1.1124190 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.1840452546 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.16D-03 NBF= 101 51 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 101 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/527700/Gau-22768.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=101886280. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7931628. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1609. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1584 153. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 1609. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1201 768. Error on total polarization charges = 0.00999 SCF Done: E(RB3LYP) = -314.478955497 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002599 -0.000000000 0.000062288 2 6 0.000108604 0.000000000 -0.000028475 3 6 -0.000102367 -0.000000000 0.000018734 4 6 0.000061122 -0.000000000 -0.000001685 5 6 -0.000027195 -0.000000000 0.000007074 6 1 -0.000001792 -0.000002102 -0.000008715 7 1 -0.000001792 0.000002102 -0.000008715 8 1 0.000007942 -0.000000000 0.000006681 9 6 0.000008201 0.000000000 -0.000009976 10 1 -0.000012885 0.000001681 -0.000003150 11 1 -0.000012885 -0.000001681 -0.000003150 12 1 -0.000006479 0.000000000 -0.000000539 13 1 0.000005235 0.000000000 -0.000007308 14 6 -0.000022366 -0.000023958 -0.000003861 15 1 -0.000000002 0.000003844 -0.000000539 16 1 0.000010014 0.000003390 0.000007393 17 1 -0.000003148 -0.000001409 0.000000752 18 6 -0.000022366 0.000023958 -0.000003861 19 1 -0.000003148 0.000001409 0.000000752 20 1 0.000010014 -0.000003390 0.000007393 21 1 -0.000000002 -0.000003844 -0.000000539 22 1 -0.000003654 -0.000002858 -0.000010764 23 1 -0.000003654 0.000002858 -0.000010764 24 1 0.000010006 0.000000000 -0.000009026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108604 RMS 0.000022297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077971 RMS 0.000012293 Search for a local minimum. Step number 5 out of a maximum of 124 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= -1.43D-06 DEPred=-1.41D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-03 DXNew= 7.7890D-01 2.6408D-02 Trust test= 1.02D+00 RLast= 8.80D-03 DXMaxT set to 4.63D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00243 0.00474 0.00570 Eigenvalues --- 0.00640 0.01236 0.01419 0.02796 0.05105 Eigenvalues --- 0.05306 0.05320 0.05375 0.05444 0.05469 Eigenvalues --- 0.05507 0.05582 0.05602 0.06768 0.06928 Eigenvalues --- 0.07049 0.07280 0.12710 0.14884 0.15257 Eigenvalues --- 0.15803 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.16134 0.16309 Eigenvalues --- 0.22537 0.24870 0.27048 0.27710 0.28387 Eigenvalues --- 0.28768 0.30655 0.31345 0.32005 0.32018 Eigenvalues --- 0.32048 0.32137 0.32161 0.32162 0.32184 Eigenvalues --- 0.32200 0.32214 0.32236 0.32248 0.32415 Eigenvalues --- 0.32535 0.32799 0.33406 0.34739 0.40511 Eigenvalues --- 0.57930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.75205256D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87644 0.09308 0.02720 0.00329 Iteration 1 RMS(Cart)= 0.00019746 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 5.25D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91995 -0.00003 0.00000 -0.00013 -0.00012 2.91983 R2 2.07294 -0.00000 -0.00007 0.00008 0.00001 2.07295 R3 2.07294 -0.00000 -0.00007 0.00008 0.00001 2.07295 R4 2.07188 -0.00000 -0.00006 0.00006 -0.00000 2.07188 R5 2.89657 -0.00008 0.00002 -0.00026 -0.00025 2.89632 R6 2.92237 0.00002 -0.00007 0.00017 0.00010 2.92247 R7 2.92237 0.00002 -0.00007 0.00017 0.00010 2.92247 R8 2.54012 -0.00002 -0.00003 0.00001 -0.00002 2.54010 R9 2.06292 0.00001 -0.00005 0.00009 0.00004 2.06296 R10 2.86046 -0.00002 0.00003 -0.00011 -0.00008 2.86039 R11 2.85541 -0.00001 0.00001 -0.00002 -0.00001 2.85540 R12 2.07749 -0.00001 -0.00007 0.00006 -0.00001 2.07748 R13 2.07749 -0.00001 -0.00007 0.00006 -0.00001 2.07748 R14 2.06852 -0.00000 -0.00003 0.00004 0.00001 2.06853 R15 2.07699 -0.00001 -0.00006 0.00006 -0.00001 2.07699 R16 2.07699 -0.00001 -0.00006 0.00006 -0.00001 2.07699 R17 2.05952 0.00001 -0.00002 0.00003 0.00001 2.05953 R18 2.06743 0.00000 -0.00004 0.00004 0.00000 2.06744 R19 2.07427 -0.00001 -0.00006 0.00003 -0.00002 2.07425 R20 2.07178 -0.00000 -0.00005 0.00006 0.00001 2.07179 R21 2.07178 -0.00000 -0.00005 0.00006 0.00001 2.07179 R22 2.07427 -0.00001 -0.00006 0.00003 -0.00002 2.07425 R23 2.06743 0.00000 -0.00004 0.00004 0.00000 2.06744 A1 1.93867 0.00001 -0.00001 0.00009 0.00008 1.93875 A2 1.93867 0.00001 -0.00001 0.00009 0.00008 1.93875 A3 1.93435 0.00001 -0.00003 0.00008 0.00005 1.93440 A4 1.88184 -0.00001 -0.00002 -0.00001 -0.00004 1.88181 A5 1.88404 -0.00001 0.00003 -0.00013 -0.00010 1.88394 A6 1.88404 -0.00001 0.00003 -0.00013 -0.00010 1.88394 A7 1.87824 0.00000 0.00000 0.00003 0.00003 1.87828 A8 1.88225 0.00000 0.00004 -0.00006 -0.00001 1.88224 A9 1.88225 0.00000 0.00004 -0.00006 -0.00001 1.88224 A10 1.94830 0.00000 -0.00007 0.00011 0.00004 1.94834 A11 1.94830 0.00000 -0.00007 0.00011 0.00004 1.94834 A12 1.92154 -0.00001 0.00005 -0.00014 -0.00009 1.92146 A13 2.28941 -0.00000 -0.00014 0.00020 0.00006 2.28947 A14 1.98076 -0.00000 0.00011 -0.00015 -0.00005 1.98072 A15 2.01301 0.00000 0.00004 -0.00005 -0.00001 2.01300 A16 2.09408 0.00002 0.00001 0.00007 0.00008 2.09416 A17 2.21075 -0.00006 -0.00001 -0.00019 -0.00020 2.21055 A18 1.97836 0.00003 -0.00001 0.00013 0.00012 1.97848 A19 1.93796 -0.00000 0.00002 -0.00002 -0.00000 1.93796 A20 1.93796 -0.00000 0.00002 -0.00002 -0.00000 1.93796 A21 1.95601 0.00001 0.00001 0.00004 0.00005 1.95607 A22 1.85429 0.00000 -0.00005 0.00012 0.00007 1.85436 A23 1.88682 -0.00001 -0.00000 -0.00006 -0.00006 1.88676 A24 1.88682 -0.00001 -0.00000 -0.00006 -0.00006 1.88676 A25 1.92541 0.00001 0.00002 0.00004 0.00006 1.92547 A26 1.92541 0.00001 0.00002 0.00004 0.00006 1.92547 A27 1.98963 -0.00001 0.00001 -0.00006 -0.00005 1.98958 A28 1.85282 0.00000 -0.00005 0.00012 0.00007 1.85290 A29 1.88241 -0.00001 0.00000 -0.00007 -0.00007 1.88234 A30 1.88241 -0.00001 0.00000 -0.00007 -0.00007 1.88234 A31 1.96054 -0.00001 -0.00001 -0.00004 -0.00004 1.96049 A32 1.92573 -0.00000 0.00001 -0.00003 -0.00001 1.92572 A33 1.93256 0.00001 0.00004 0.00002 0.00006 1.93262 A34 1.87934 0.00000 -0.00003 -0.00001 -0.00003 1.87931 A35 1.87988 0.00000 -0.00002 0.00003 0.00001 1.87989 A36 1.88306 -0.00000 -0.00001 0.00003 0.00002 1.88308 A37 1.93256 0.00001 0.00004 0.00002 0.00006 1.93262 A38 1.92573 -0.00000 0.00001 -0.00003 -0.00001 1.92572 A39 1.96054 -0.00001 -0.00001 -0.00004 -0.00004 1.96049 A40 1.88306 -0.00000 -0.00001 0.00003 0.00002 1.88308 A41 1.87988 0.00000 -0.00002 0.00003 0.00001 1.87989 A42 1.87934 0.00000 -0.00003 -0.00001 -0.00003 1.87931 D1 -1.04723 -0.00000 0.00002 -0.00005 -0.00003 -1.04726 D2 3.13171 -0.00000 0.00008 -0.00017 -0.00009 3.13162 D3 1.05701 0.00000 -0.00004 0.00006 0.00003 1.05703 D4 1.04723 0.00000 -0.00002 0.00005 0.00003 1.04726 D5 -1.05701 -0.00000 0.00004 -0.00006 -0.00003 -1.05703 D6 -3.13171 0.00000 -0.00008 0.00017 0.00009 -3.13162 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 1.03735 -0.00000 0.00006 -0.00011 -0.00006 1.03729 D9 -1.03735 0.00000 -0.00006 0.00011 0.00006 -1.03729 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -1.07949 0.00000 0.00002 0.00001 0.00003 -1.07947 D13 2.06210 0.00000 0.00002 0.00001 0.00003 2.06213 D14 1.07949 -0.00000 -0.00002 -0.00001 -0.00003 1.07947 D15 -2.06210 -0.00000 -0.00002 -0.00001 -0.00003 -2.06213 D16 -3.11219 0.00000 -0.00031 0.00006 -0.00025 -3.11245 D17 -1.01508 -0.00000 -0.00034 0.00001 -0.00033 -1.01541 D18 1.06845 0.00000 -0.00032 0.00004 -0.00028 1.06817 D19 1.11130 -0.00000 -0.00030 -0.00001 -0.00031 1.11099 D20 -3.07477 -0.00001 -0.00033 -0.00006 -0.00039 -3.07516 D21 -0.99125 -0.00000 -0.00031 -0.00003 -0.00034 -0.99158 D22 -1.06274 0.00000 -0.00020 -0.00012 -0.00032 -1.06306 D23 1.03438 -0.00000 -0.00023 -0.00017 -0.00040 1.03398 D24 3.11791 0.00000 -0.00021 -0.00014 -0.00035 3.11756 D25 -1.06845 -0.00000 0.00032 -0.00004 0.00028 -1.06817 D26 1.01508 0.00000 0.00034 -0.00001 0.00033 1.01541 D27 3.11219 -0.00000 0.00031 -0.00006 0.00025 3.11245 D28 0.99125 0.00000 0.00031 0.00003 0.00034 0.99158 D29 3.07477 0.00001 0.00033 0.00006 0.00039 3.07516 D30 -1.11130 0.00000 0.00030 0.00001 0.00031 -1.11099 D31 -3.11791 -0.00000 0.00021 0.00014 0.00035 -3.11756 D32 -1.03438 0.00000 0.00023 0.00017 0.00040 -1.03398 D33 1.06274 -0.00000 0.00020 0.00012 0.00032 1.06306 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 2.11211 -0.00000 0.00002 -0.00006 -0.00004 2.11207 D39 -2.11211 0.00000 -0.00002 0.00006 0.00004 -2.11207 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.02948 -0.00000 0.00002 -0.00006 -0.00004 -1.02952 D42 1.02948 0.00000 -0.00002 0.00006 0.00004 1.02952 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 2.12082 -0.00001 0.00002 -0.00010 -0.00008 2.12074 D45 -2.12082 0.00001 -0.00002 0.00010 0.00008 -2.12074 D46 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D47 -1.02077 -0.00001 0.00002 -0.00010 -0.00008 -1.02085 D48 1.02077 0.00001 -0.00002 0.00010 0.00008 1.02085 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-3.859737D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5452 -DE/DX = 0.0 ! ! R2 R(1,22) 1.097 -DE/DX = 0.0 ! ! R3 R(1,23) 1.097 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5328 -DE/DX = -0.0001 ! ! R6 R(2,14) 1.5465 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5465 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3442 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5137 -DE/DX = 0.0 ! ! R11 R(4,9) 1.511 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0994 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0994 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0946 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0991 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0991 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0899 -DE/DX = 0.0 ! ! R18 R(14,15) 1.094 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0977 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0963 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0963 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0977 -DE/DX = 0.0 ! ! R23 R(18,21) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,22) 111.0774 -DE/DX = 0.0 ! ! A2 A(2,1,23) 111.0774 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.8303 -DE/DX = 0.0 ! ! A4 A(22,1,23) 107.8217 -DE/DX = 0.0 ! ! A5 A(22,1,24) 107.9473 -DE/DX = 0.0 ! ! A6 A(23,1,24) 107.9473 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6153 -DE/DX = 0.0 ! ! A8 A(1,2,14) 107.8451 -DE/DX = 0.0 ! ! A9 A(1,2,18) 107.8451 -DE/DX = 0.0 ! ! A10 A(3,2,14) 111.6295 -DE/DX = 0.0 ! ! A11 A(3,2,18) 111.6295 -DE/DX = 0.0 ! ! A12 A(14,2,18) 110.0964 -DE/DX = 0.0 ! ! A13 A(2,3,4) 131.1734 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.4894 -DE/DX = 0.0 ! ! A15 A(4,3,13) 115.3372 -DE/DX = 0.0 ! ! A16 A(3,4,5) 119.9819 -DE/DX = 0.0 ! ! A17 A(3,4,9) 126.6664 -DE/DX = -0.0001 ! ! A18 A(5,4,9) 113.3518 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.0369 -DE/DX = 0.0 ! ! A20 A(4,5,7) 111.0369 -DE/DX = 0.0 ! ! A21 A(4,5,8) 112.0714 -DE/DX = 0.0 ! ! A22 A(6,5,7) 106.243 -DE/DX = 0.0 ! ! A23 A(6,5,8) 108.1069 -DE/DX = 0.0 ! ! A24 A(7,5,8) 108.1069 -DE/DX = 0.0 ! ! A25 A(4,9,10) 110.318 -DE/DX = 0.0 ! ! A26 A(4,9,11) 110.318 -DE/DX = 0.0 ! ! A27 A(4,9,12) 113.9977 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.1589 -DE/DX = 0.0 ! ! A29 A(10,9,12) 107.8542 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.8542 -DE/DX = 0.0 ! ! A31 A(2,14,15) 112.3304 -DE/DX = 0.0 ! ! A32 A(2,14,16) 110.3363 -DE/DX = 0.0 ! ! A33 A(2,14,17) 110.7275 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.6784 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7093 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.8911 -DE/DX = 0.0 ! ! A37 A(2,18,19) 110.7275 -DE/DX = 0.0 ! ! A38 A(2,18,20) 110.3363 -DE/DX = 0.0 ! ! A39 A(2,18,21) 112.3304 -DE/DX = 0.0 ! ! A40 A(19,18,20) 107.8911 -DE/DX = 0.0 ! ! A41 A(19,18,21) 107.7093 -DE/DX = 0.0 ! ! A42 A(20,18,21) 107.6784 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) -60.002 -DE/DX = 0.0 ! ! D2 D(22,1,2,14) 179.4339 -DE/DX = 0.0 ! ! D3 D(22,1,2,18) 60.5621 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) 60.002 -DE/DX = 0.0 ! ! D5 D(23,1,2,14) -60.5621 -DE/DX = 0.0 ! ! D6 D(23,1,2,18) -179.4339 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(24,1,2,14) 59.4359 -DE/DX = 0.0 ! ! D9 D(24,1,2,18) -59.4359 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 0.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -61.8504 -DE/DX = 0.0 ! ! D13 D(14,2,3,13) 118.1496 -DE/DX = 0.0 ! ! D14 D(18,2,3,4) 61.8504 -DE/DX = 0.0 ! ! D15 D(18,2,3,13) -118.1496 -DE/DX = 0.0 ! ! D16 D(1,2,14,15) -178.3155 -DE/DX = 0.0 ! ! D17 D(1,2,14,16) -58.1597 -DE/DX = 0.0 ! ! D18 D(1,2,14,17) 61.2175 -DE/DX = 0.0 ! ! D19 D(3,2,14,15) 63.6726 -DE/DX = 0.0 ! ! D20 D(3,2,14,16) -176.1716 -DE/DX = 0.0 ! ! D21 D(3,2,14,17) -56.7944 -DE/DX = 0.0 ! ! D22 D(18,2,14,15) -60.8902 -DE/DX = 0.0 ! ! D23 D(18,2,14,16) 59.2656 -DE/DX = 0.0 ! ! D24 D(18,2,14,17) 178.6428 -DE/DX = 0.0 ! ! D25 D(1,2,18,19) -61.2175 -DE/DX = 0.0 ! ! D26 D(1,2,18,20) 58.1597 -DE/DX = 0.0 ! ! D27 D(1,2,18,21) 178.3155 -DE/DX = 0.0 ! ! D28 D(3,2,18,19) 56.7944 -DE/DX = 0.0 ! ! D29 D(3,2,18,20) 176.1716 -DE/DX = 0.0 ! ! D30 D(3,2,18,21) -63.6726 -DE/DX = 0.0 ! ! D31 D(14,2,18,19) -178.6428 -DE/DX = 0.0 ! ! D32 D(14,2,18,20) -59.2656 -DE/DX = 0.0 ! ! D33 D(14,2,18,21) 60.8902 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D35 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,4,5) 0.0 -DE/DX = 0.0 ! ! D37 D(13,3,4,9) 180.0 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 121.0151 -DE/DX = 0.0 ! ! D39 D(3,4,5,7) -121.0151 -DE/DX = 0.0 ! ! D40 D(3,4,5,8) 0.0 -DE/DX = 0.0 ! ! D41 D(9,4,5,6) -58.9849 -DE/DX = 0.0 ! ! D42 D(9,4,5,7) 58.9849 -DE/DX = 0.0 ! ! D43 D(9,4,5,8) 180.0 -DE/DX = 0.0 ! ! D44 D(3,4,9,10) 121.514 -DE/DX = 0.0 ! ! D45 D(3,4,9,11) -121.514 -DE/DX = 0.0 ! ! D46 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! ! D47 D(5,4,9,10) -58.486 -DE/DX = 0.0 ! ! D48 D(5,4,9,11) 58.486 -DE/DX = 0.0 ! ! D49 D(5,4,9,12) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026904 0.000000 -0.001762 2 6 0 -0.008575 0.000000 1.543003 3 6 0 1.441313 -0.000000 2.040288 4 6 0 1.950117 -0.000000 3.284442 5 6 0 3.450021 -0.000000 3.488289 6 1 0 3.769861 0.879388 4.065323 7 1 0 3.769861 -0.879388 4.065323 8 1 0 3.994196 -0.000000 2.538524 9 6 0 1.169824 -0.000000 4.578398 10 1 0 1.434110 -0.878695 5.183431 11 1 0 1.434110 0.878695 5.183431 12 1 0 0.088315 -0.000000 4.443813 13 1 0 2.177703 0.000000 1.234415 14 6 0 -0.767800 -1.267526 1.999592 15 1 0 -0.862006 -1.326185 3.087987 16 1 0 -1.780482 -1.278850 1.576270 17 1 0 -0.250790 -2.172821 1.660328 18 6 0 -0.767800 1.267526 1.999592 19 1 0 -0.250790 2.172821 1.660328 20 1 0 -1.780482 1.278850 1.576270 21 1 0 -0.862006 1.326185 3.087987 22 1 0 0.547576 0.886448 -0.384402 23 1 0 0.547576 -0.886448 -0.384402 24 1 0 -0.988605 0.000000 -0.415068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545173 0.000000 3 C 2.484053 1.532798 0.000000 4 C 3.807609 2.620894 1.344173 0.000000 5 C 4.888578 3.968127 2.476210 1.513693 0.000000 6 H 5.596806 4.627311 3.208774 2.166695 1.099358 7 H 5.596806 4.627311 3.208774 2.166695 1.099358 8 H 4.710887 4.124710 2.601048 2.175925 1.094614 9 C 4.720608 3.256109 2.552589 1.511020 2.527378 10 H 5.444131 4.013248 3.263664 2.155116 2.776600 11 H 5.444131 4.013248 3.263664 2.155116 2.776600 12 H 4.445999 2.902428 2.758176 2.193273 3.494867 13 H 2.480740 2.207949 1.091651 2.062622 2.588193 14 C 2.498718 1.546453 2.547245 3.262597 4.648963 15 H 3.477855 2.207733 2.856872 3.115349 4.529083 16 H 2.718876 2.185456 3.497247 4.297753 5.713969 17 H 2.749693 2.189426 2.780060 3.493264 4.664611 18 C 2.498718 1.546453 2.547245 3.262597 4.648963 19 H 2.749693 2.189426 2.780060 3.493264 4.664611 20 H 2.718876 2.185456 3.497247 4.297753 5.713969 21 H 3.477855 2.207733 2.856872 3.115349 4.529083 22 H 1.096952 2.193168 2.731974 4.026579 4.920134 23 H 1.096952 2.193168 2.731974 4.026579 4.920134 24 H 1.096394 2.189635 3.454457 4.724666 5.910804 6 7 8 9 10 6 H 0.000000 7 H 1.758775 0.000000 8 H 1.776166 1.776166 0.000000 9 C 2.792269 2.792269 3.483987 0.000000 10 H 3.129977 2.589575 3.784399 1.099098 0.000000 11 H 2.589575 3.129977 3.784399 1.099098 1.757390 12 H 3.803992 3.803992 4.345806 1.089850 1.769266 13 H 3.364868 3.364868 2.236145 3.492570 4.113364 14 C 5.428338 5.000827 4.957184 3.465725 3.890556 15 H 5.222446 4.754894 5.063929 2.847530 3.140587 16 H 6.454432 6.096005 5.992353 4.399152 4.848230 17 H 5.591567 4.860310 4.848946 3.905692 4.114110 18 C 5.000827 5.428338 4.957184 3.465725 4.426229 19 H 4.860310 5.591567 4.848946 3.905692 4.956097 20 H 6.096005 6.454432 5.992353 4.399152 5.291523 21 H 4.754894 5.222446 5.063929 2.847530 3.811107 22 H 5.493927 5.770733 4.605266 5.079604 5.907829 23 H 5.770733 5.493927 4.605266 5.079604 5.637976 24 H 6.594713 6.594713 5.792409 5.439993 6.163185 11 12 13 14 15 11 H 0.000000 12 H 1.769266 0.000000 13 H 4.113364 3.829593 0.000000 14 C 4.426229 2.883361 3.296681 0.000000 15 H 3.811107 2.121354 3.799254 1.094038 0.000000 16 H 5.291523 3.653856 4.173674 1.097659 1.769499 17 H 4.956097 3.547384 3.286356 1.096340 1.768781 18 C 3.890556 2.883361 3.296681 2.535051 2.814394 19 H 4.114110 3.547384 3.286356 3.495481 3.828164 20 H 4.848230 3.653856 4.173674 2.772860 3.148824 21 H 3.140587 2.121354 3.799254 2.814394 2.652370 22 H 5.637976 4.930353 2.462453 3.471779 4.352029 23 H 5.907829 4.930353 2.462453 2.749339 3.773298 24 H 6.163185 4.976795 3.570196 2.736048 3.747825 16 17 18 19 20 16 H 0.000000 17 H 1.773756 0.000000 18 C 2.772860 3.495481 0.000000 19 H 3.776382 4.345643 1.096340 0.000000 20 H 2.557699 3.776382 1.097659 1.773756 0.000000 21 H 3.148824 3.828164 1.094038 1.768781 1.769499 22 H 3.735319 3.765295 2.749339 2.544222 3.068888 23 H 3.068888 2.544222 3.471779 3.765295 3.735319 24 H 2.495587 3.093993 2.736048 3.093993 2.495587 21 22 23 24 21 H 0.000000 22 H 3.773298 0.000000 23 H 4.352029 1.772897 0.000000 24 H 3.747825 1.773861 1.773861 0.000000 Stoichiometry C8H16 Framework group CS[SG(C6H4),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823079 -2.349984 -0.000000 2 6 0 -0.133223 -1.136294 0.000000 3 6 0 0.727210 0.132219 -0.000000 4 6 0 0.386626 1.432528 -0.000000 5 6 0 1.463312 2.496488 -0.000000 6 1 0 1.372394 3.149940 -0.879388 7 1 0 1.372394 3.149940 0.879388 8 1 0 2.468889 2.064058 -0.000000 9 6 0 -1.014477 1.998294 0.000000 10 1 0 -1.166629 2.640759 0.878695 11 1 0 -1.166629 2.640759 -0.878695 12 1 0 -1.798272 1.241036 0.000000 13 1 0 1.800023 -0.069709 -0.000000 14 6 0 -1.014477 -1.227327 1.267526 15 1 0 -1.743589 -0.413771 1.326185 16 1 0 -1.569804 -2.174079 1.278850 17 1 0 -0.397345 -1.187993 2.172821 18 6 0 -1.014477 -1.227327 -1.267526 19 1 0 -0.397345 -1.187993 -2.172821 20 1 0 -1.569804 -2.174079 -1.278850 21 1 0 -1.743589 -0.413771 -1.326185 22 1 0 1.469196 -2.343129 -0.886448 23 1 0 1.469196 -2.343129 0.886448 24 1 0 0.259477 -3.290427 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0422867 1.2404393 1.1124190 ********************************************************************** 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') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19622 -10.18771 -10.17527 -10.17418 -10.16931 Alpha occ. eigenvalues -- -10.16821 -10.16820 -10.16779 -0.82139 -0.78176 Alpha occ. eigenvalues -- -0.68884 -0.67780 -0.67485 -0.66970 -0.55758 Alpha occ. eigenvalues -- -0.50061 -0.45580 -0.45029 -0.43140 -0.42515 Alpha occ. eigenvalues -- -0.40950 -0.39188 -0.38346 -0.38092 -0.37697 Alpha occ. eigenvalues -- -0.36244 -0.35868 -0.34670 -0.32663 -0.31089 Alpha occ. eigenvalues -- -0.30537 -0.22886 Alpha virt. eigenvalues -- 0.02881 0.08327 0.11301 0.12679 0.13597 Alpha virt. eigenvalues -- 0.15000 0.15271 0.15906 0.16213 0.16222 Alpha virt. eigenvalues -- 0.18127 0.19409 0.19491 0.20569 0.21056 Alpha virt. eigenvalues -- 0.21725 0.22793 0.23910 0.25286 0.26725 Alpha virt. eigenvalues -- 0.27345 0.28559 0.33280 0.44171 0.49263 Alpha virt. eigenvalues -- 0.50242 0.51085 0.52437 0.53767 0.56118 Alpha virt. eigenvalues -- 0.56379 0.57025 0.62419 0.63747 0.66131 Alpha virt. eigenvalues -- 0.67732 0.69723 0.71448 0.72882 0.74289 Alpha virt. eigenvalues -- 0.75858 0.77426 0.80438 0.81907 0.83468 Alpha virt. eigenvalues -- 0.85036 0.87904 0.88003 0.88637 0.90789 Alpha virt. eigenvalues -- 0.91074 0.91538 0.91559 0.92360 0.92791 Alpha virt. eigenvalues -- 0.95075 0.95326 0.95339 0.96971 0.97597 Alpha virt. eigenvalues -- 1.01036 1.02062 1.04846 1.07007 1.16257 Alpha virt. eigenvalues -- 1.18691 1.23764 1.35867 1.37463 1.38003 Alpha virt. eigenvalues -- 1.46260 1.50971 1.52127 1.52237 1.65885 Alpha virt. eigenvalues -- 1.73112 1.74374 1.76039 1.78113 1.83763 Alpha virt. eigenvalues -- 1.85203 1.85736 1.88550 1.93089 1.93646 Alpha virt. eigenvalues -- 1.95854 2.04453 2.05830 2.07592 2.09541 Alpha virt. eigenvalues -- 2.12441 2.12897 2.14862 2.23142 2.23365 Alpha virt. eigenvalues -- 2.25052 2.25948 2.26784 2.27295 2.30860 Alpha virt. eigenvalues -- 2.33955 2.41696 2.43712 2.46485 2.54653 Alpha virt. eigenvalues -- 2.57841 2.58353 2.68513 2.73602 2.75915 Alpha virt. eigenvalues -- 2.92588 3.07908 4.11735 4.19208 4.27852 Alpha virt. eigenvalues -- 4.29184 4.30694 4.34894 4.50094 4.71164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.173378 0.376712 -0.040014 0.005219 -0.000204 0.000003 2 C 0.376712 4.763614 0.361555 -0.034742 0.006560 -0.000150 3 C -0.040014 0.361555 5.028042 0.697469 -0.017902 -0.001867 4 C 0.005219 -0.034742 0.697469 4.647424 0.359720 -0.032382 5 C -0.000204 0.006560 -0.017902 0.359720 5.185278 0.363117 6 H 0.000003 -0.000150 -0.001867 -0.032382 0.363117 0.580254 7 H 0.000003 -0.000150 -0.001867 -0.032382 0.363117 -0.038367 8 H -0.000010 0.000003 -0.005102 -0.029370 0.362925 -0.027170 9 C 0.000104 -0.011702 -0.052051 0.375611 -0.090781 -0.000667 10 H 0.000001 0.000167 0.000209 -0.030535 -0.002740 -0.000812 11 H 0.000001 0.000167 0.000209 -0.030535 -0.002740 0.004725 12 H -0.000038 0.004047 -0.006298 -0.024070 0.005189 -0.000039 13 H -0.009278 -0.063507 0.350410 -0.038897 -0.018412 0.000328 14 C -0.065494 0.386321 -0.052018 -0.006516 -0.000117 -0.000004 15 H 0.005768 -0.028694 -0.005302 0.002137 -0.000031 0.000001 16 H -0.005723 -0.030416 0.005437 0.000147 0.000003 0.000000 17 H -0.005043 -0.030172 -0.002010 0.000357 -0.000012 0.000001 18 C -0.065494 0.386321 -0.052018 -0.006516 -0.000117 0.000021 19 H -0.005043 -0.030172 -0.002010 0.000357 -0.000012 -0.000005 20 H -0.005723 -0.030416 0.005437 0.000147 0.000003 -0.000000 21 H 0.005768 -0.028694 -0.005302 0.002137 -0.000031 0.000002 22 H 0.365624 -0.029017 -0.005064 0.000007 -0.000004 -0.000001 23 H 0.365624 -0.029017 -0.005064 0.000007 -0.000004 0.000000 24 H 0.364799 -0.028629 0.004528 -0.000136 0.000002 -0.000000 7 8 9 10 11 12 1 C 0.000003 -0.000010 0.000104 0.000001 0.000001 -0.000038 2 C -0.000150 0.000003 -0.011702 0.000167 0.000167 0.004047 3 C -0.001867 -0.005102 -0.052051 0.000209 0.000209 -0.006298 4 C -0.032382 -0.029370 0.375611 -0.030535 -0.030535 -0.024070 5 C 0.363117 0.362925 -0.090781 -0.002740 -0.002740 0.005189 6 H -0.038367 -0.027170 -0.000667 -0.000812 0.004725 -0.000039 7 H 0.580254 -0.027170 -0.000667 0.004725 -0.000812 -0.000039 8 H -0.027170 0.557519 0.005209 -0.000032 -0.000032 -0.000179 9 C -0.000667 0.005209 5.204833 0.363603 0.363603 0.361667 10 H 0.004725 -0.000032 0.363603 0.572557 -0.035545 -0.028422 11 H -0.000812 -0.000032 0.363603 -0.035545 0.572557 -0.028422 12 H -0.000039 -0.000179 0.361667 -0.028422 -0.028422 0.546444 13 H 0.000328 0.009108 0.007925 -0.000184 -0.000184 -0.000023 14 C 0.000021 0.000004 -0.002189 0.000099 0.000076 -0.001551 15 H 0.000002 -0.000000 -0.000725 0.000290 0.000025 0.005102 16 H -0.000000 -0.000000 -0.000002 -0.000014 0.000001 0.000063 17 H -0.000005 -0.000000 0.000239 -0.000045 0.000001 -0.000069 18 C -0.000004 0.000004 -0.002189 0.000076 0.000099 -0.001551 19 H 0.000001 -0.000000 0.000239 0.000001 -0.000045 -0.000069 20 H 0.000000 -0.000000 -0.000002 0.000001 -0.000014 0.000063 21 H 0.000001 -0.000000 -0.000725 0.000025 0.000290 0.005102 22 H 0.000000 -0.000004 0.000003 0.000000 -0.000001 0.000000 23 H -0.000001 -0.000004 0.000003 -0.000001 0.000000 0.000000 24 H -0.000000 0.000000 0.000002 -0.000000 -0.000000 0.000004 13 14 15 16 17 18 1 C -0.009278 -0.065494 0.005768 -0.005723 -0.005043 -0.065494 2 C -0.063507 0.386321 -0.028694 -0.030416 -0.030172 0.386321 3 C 0.350410 -0.052018 -0.005302 0.005437 -0.002010 -0.052018 4 C -0.038897 -0.006516 0.002137 0.000147 0.000357 -0.006516 5 C -0.018412 -0.000117 -0.000031 0.000003 -0.000012 -0.000117 6 H 0.000328 -0.000004 0.000001 0.000000 0.000001 0.000021 7 H 0.000328 0.000021 0.000002 -0.000000 -0.000005 -0.000004 8 H 0.009108 0.000004 -0.000000 -0.000000 -0.000000 0.000004 9 C 0.007925 -0.002189 -0.000725 -0.000002 0.000239 -0.002189 10 H -0.000184 0.000099 0.000290 -0.000014 -0.000045 0.000076 11 H -0.000184 0.000076 0.000025 0.000001 0.000001 0.000099 12 H -0.000023 -0.001551 0.005102 0.000063 -0.000069 -0.001551 13 H 0.634021 0.004430 -0.000166 -0.000191 0.000518 0.004430 14 C 0.004430 5.151580 0.366892 0.361841 0.367279 -0.054780 15 H -0.000166 0.366892 0.571884 -0.030613 -0.030046 -0.004934 16 H -0.000191 0.361841 -0.030613 0.588289 -0.030203 -0.004367 17 H 0.000518 0.367279 -0.030046 -0.030203 0.578537 0.005585 18 C 0.004430 -0.054780 -0.004934 -0.004367 0.005585 5.151580 19 H 0.000518 0.005585 -0.000031 -0.000072 -0.000186 0.367279 20 H -0.000191 -0.004367 0.000028 0.003286 -0.000072 0.361841 21 H -0.000166 -0.004934 0.002019 0.000028 -0.000031 0.366892 22 H 0.003159 0.005787 -0.000197 -0.000043 -0.000046 -0.004584 23 H 0.003159 -0.004584 -0.000047 -0.000097 0.004405 0.005787 24 H 0.000243 -0.004670 -0.000048 0.004302 -0.000083 -0.004670 19 20 21 22 23 24 1 C -0.005043 -0.005723 0.005768 0.365624 0.365624 0.364799 2 C -0.030172 -0.030416 -0.028694 -0.029017 -0.029017 -0.028629 3 C -0.002010 0.005437 -0.005302 -0.005064 -0.005064 0.004528 4 C 0.000357 0.000147 0.002137 0.000007 0.000007 -0.000136 5 C -0.000012 0.000003 -0.000031 -0.000004 -0.000004 0.000002 6 H -0.000005 -0.000000 0.000002 -0.000001 0.000000 -0.000000 7 H 0.000001 0.000000 0.000001 0.000000 -0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 -0.000004 -0.000004 0.000000 9 C 0.000239 -0.000002 -0.000725 0.000003 0.000003 0.000002 10 H 0.000001 0.000001 0.000025 0.000000 -0.000001 -0.000000 11 H -0.000045 -0.000014 0.000290 -0.000001 0.000000 -0.000000 12 H -0.000069 0.000063 0.005102 0.000000 0.000000 0.000004 13 H 0.000518 -0.000191 -0.000166 0.003159 0.003159 0.000243 14 C 0.005585 -0.004367 -0.004934 0.005787 -0.004584 -0.004670 15 H -0.000031 0.000028 0.002019 -0.000197 -0.000047 -0.000048 16 H -0.000072 0.003286 0.000028 -0.000043 -0.000097 0.004302 17 H -0.000186 -0.000072 -0.000031 -0.000046 0.004405 -0.000083 18 C 0.367279 0.361841 0.366892 -0.004584 0.005787 -0.004670 19 H 0.578537 -0.030203 -0.030046 0.004405 -0.000046 -0.000083 20 H -0.030203 0.588289 -0.030613 -0.000097 -0.000043 0.004302 21 H -0.030046 -0.030613 0.571884 -0.000047 -0.000197 -0.000048 22 H 0.004405 -0.000097 -0.000047 0.578672 -0.030932 -0.029888 23 H -0.000046 -0.000043 -0.000197 -0.030932 0.578672 -0.029888 24 H -0.000083 0.004302 -0.000048 -0.029888 -0.029888 0.579422 Mulliken charges: 1 1 C -0.460942 2 C 0.090015 3 C -0.199407 4 C 0.175342 5 C -0.512808 6 H 0.153012 7 H 0.153012 8 H 0.154301 9 C -0.521340 10 H 0.156574 11 H 0.156574 12 H 0.163088 13 H 0.112622 14 C -0.448691 15 H 0.146687 16 H 0.138342 17 H 0.141103 18 C -0.448691 19 H 0.141103 20 H 0.138342 21 H 0.146687 22 H 0.142269 23 H 0.142269 24 H 0.140539 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035865 2 C 0.090015 3 C -0.086785 4 C 0.175342 5 C -0.052484 9 C -0.045104 14 C -0.022560 18 C -0.022560 Electronic spatial extent (au): = 1264.5123 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2272 Y= 0.3681 Z= 0.0000 Tot= 0.4326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3906 YY= -51.0310 ZZ= -54.0963 XY= -0.1353 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1153 YY= 1.4750 ZZ= -1.5903 XY= -0.1353 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3867 YYY= 5.7438 ZZZ= 0.0000 XYY= -2.2864 XXY= 0.4339 XXZ= 0.0000 XZZ= 0.8503 YZZ= 1.4533 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.5492 YYYY= -1065.1234 ZZZZ= -252.9270 XXXY= -61.2105 XXXZ= -0.0000 YYYX= -53.5406 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -252.1204 XXZZ= -114.3770 YYZZ= -217.7714 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -24.5175 N-N= 3.931840452546D+02 E-N=-1.512521234717D+03 KE= 3.112641597627D+02 Symmetry A' KE= 2.621176880086D+02 Symmetry A" KE= 4.914647175407D+01 B after Tr= 0.004254 -0.000000 0.000016 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 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 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,D8,0 H,9,B11,4,A10,3,D9,0 H,3,B12,2,A11,1,D10,0 C,2,B13,1,A12,3,D11,0 H,14,B14,2,A13,1,D12,0 H,14,B15,2,A14,1,D13,0 H,14,B16,2,A15,1,D14,0 C,2,B17,1,A16,3,D15,0 H,18,B18,2,A17,1,D16,0 H,18,B19,2,A18,1,D17,0 H,18,B20,2,A19,1,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.54517259 B2=1.53279759 B3=1.34417344 B4=1.51369263 B5=1.09935834 B6=1.09935834 B7=1.09461425 B8=1.51101957 B9=1.09909805 B10=1.09909805 B11=1.08985033 B12=1.09165087 B13=1.54645306 B14=1.09403778 B15=1.09765873 B16=1.09633955 B17=1.54645306 B18=1.09633955 B19=1.09765873 B20=1.09403778 B21=1.09695227 B22=1.09695227 B23=1.09639415 A1=107.61531081 A2=131.17340709 A3=119.9818571 A4=111.0368608 A5=111.0368608 A6=112.07136799 A7=126.66639157 A8=110.31797081 A9=110.31797081 A10=113.99767598 A11=113.48940581 A12=107.84505847 A13=112.33043327 A14=110.33627302 A15=110.7274513 A16=107.84505847 A17=110.7274513 A18=110.33627302 A19=112.33043327 A20=111.07735991 A21=111.07735991 A22=110.83034246 D1=180. D2=180. D3=121.01511247 D4=-121.01511247 D5=0. D6=0. D7=121.51400722 D8=-121.51400722 D9=0. D10=0. D11=-120.56410076 D12=-178.31550115 D13=-58.15968489 D14=61.21754877 D15=120.56410076 D16=-61.21754877 D17=58.15968489 D18=178.31550115 D19=-60.00204102 D20=60.00204102 D21=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C8H16\ZDANOVSKAIA\27-Sep-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity\\2,4,4-trimethyl-2-pentene C8H16 in H2O (Product A)\\0,1\C,0.0269 039492,0.0000000113,-0.0017619899\C,-0.0085752317,0.0000000002,1.54300 32212\C,1.4413131783,-0.0000000047,2.0402879116\C,1.9501174527,-0.0000 000141,3.2844424254\C,3.450021377,-0.0000000168,3.4882894319\H,3.76986 1485,0.8793877146,4.0653234739\H,3.7698614835,-0.8793877571,4.06532346 12\H,3.9941956947,-0.0000000105,2.5385238499\C,1.1698239025,-0.0000000 227,4.5783984207\H,1.434109998,-0.8786950001,5.1834310748\H,1.43410999 95,0.8786949455,5.1834310875\H,0.0883154233,-0.0000000208,4.4438132903 \H,2.1777031947,0.0000000005,1.2344148719\C,-0.7678002571,-1.267525572 5,1.9995920246\H,-0.8620061991,-1.3261852051,3.087986695\H,-1.78048247 56,-1.278849624,1.5762704328\H,-0.250789752,-2.1728214699,1.6603282808 \C,-0.7678002549,1.2675255676,1.9995920428\H,-0.2507897483,2.172821469 ,1.6603283121\H,-1.7804824733,1.278849627,1.5762704512\H,-0.8620061967 ,1.3261851847,3.0879867141\H,0.5475762986,0.8864484676,-0.3844024387\H ,0.547576297,-0.8864484404,-0.3844024514\H,-0.9886048119,0.0000000152, -0.4150682889\\Version=ES64L-G16RevC.01\State=1-A'\HF=-314.4789555\RMS D=8.082e-09\RMSF=2.230e-05\Dipole=0.0155256,0.,0.1694851\Quadrupole=0. 3538933,-1.1823558,0.8284625,0.,0.4574678,0.\PG=CS [SG(C6H4),X(C2H12)] \\@ The archive entry for this job was punched. LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 16 minutes 20.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 26.6 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 27 14:50:36 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/527700/Gau-22768.chk" -------------------------------------------------- 2,4,4-trimethyl-2-pentene C8H16 in H2O (Product A) -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0269039492,0.0000000113,-0.0017619899 C,0,-0.0085752317,0.0000000002,1.5430032212 C,0,1.4413131783,-0.0000000047,2.0402879116 C,0,1.9501174527,-0.0000000141,3.2844424254 C,0,3.450021377,-0.0000000168,3.4882894319 H,0,3.769861485,0.8793877146,4.0653234739 H,0,3.7698614835,-0.8793877571,4.0653234612 H,0,3.9941956947,-0.0000000105,2.5385238499 C,0,1.1698239025,-0.0000000227,4.5783984207 H,0,1.434109998,-0.8786950001,5.1834310748 H,0,1.4341099995,0.8786949455,5.1834310875 H,0,0.0883154233,-0.0000000208,4.4438132903 H,0,2.1777031947,0.0000000005,1.2344148719 C,0,-0.7678002571,-1.2675255725,1.9995920246 H,0,-0.8620061991,-1.3261852051,3.087986695 H,0,-1.7804824756,-1.278849624,1.5762704328 H,0,-0.250789752,-2.1728214699,1.6603282808 C,0,-0.7678002549,1.2675255676,1.9995920428 H,0,-0.2507897483,2.172821469,1.6603283121 H,0,-1.7804824733,1.278849627,1.5762704512 H,0,-0.8620061967,1.3261851847,3.0879867141 H,0,0.5475762986,0.8864484676,-0.3844024387 H,0,0.547576297,-0.8864484404,-0.3844024514 H,0,-0.9886048119,0.0000000152,-0.4150682889 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5452 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.097 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.097 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5328 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5465 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.5465 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3442 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5137 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.511 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0994 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0946 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0991 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0991 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.094 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0977 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.0963 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0963 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0977 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.094 calculate D2E/DX2 analytically ! ! A1 A(2,1,22) 111.0774 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 111.0774 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 110.8303 calculate D2E/DX2 analytically ! ! A4 A(22,1,23) 107.8217 calculate D2E/DX2 analytically ! ! A5 A(22,1,24) 107.9473 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 107.9473 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.6153 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 107.8451 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 107.8451 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 111.6295 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 111.6295 calculate D2E/DX2 analytically ! ! A12 A(14,2,18) 110.0964 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 131.1734 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 113.4894 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 115.3372 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 119.9819 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 126.6664 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 113.3518 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.0369 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 111.0369 calculate D2E/DX2 analytically ! ! A21 A(4,5,8) 112.0714 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 106.243 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 108.1069 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 108.1069 calculate D2E/DX2 analytically ! ! A25 A(4,9,10) 110.318 calculate D2E/DX2 analytically ! ! A26 A(4,9,11) 110.318 calculate D2E/DX2 analytically ! ! A27 A(4,9,12) 113.9977 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.1589 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 107.8542 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 107.8542 calculate D2E/DX2 analytically ! ! A31 A(2,14,15) 112.3304 calculate D2E/DX2 analytically ! ! A32 A(2,14,16) 110.3363 calculate D2E/DX2 analytically ! ! A33 A(2,14,17) 110.7275 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.6784 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 107.7093 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 107.8911 calculate D2E/DX2 analytically ! ! A37 A(2,18,19) 110.7275 calculate D2E/DX2 analytically ! ! A38 A(2,18,20) 110.3363 calculate D2E/DX2 analytically ! ! A39 A(2,18,21) 112.3304 calculate D2E/DX2 analytically ! ! A40 A(19,18,20) 107.8911 calculate D2E/DX2 analytically ! ! A41 A(19,18,21) 107.7093 calculate D2E/DX2 analytically ! ! A42 A(20,18,21) 107.6784 calculate D2E/DX2 analytically ! ! D1 D(22,1,2,3) -60.002 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,14) 179.4339 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,18) 60.5621 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,3) 60.002 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,14) -60.5621 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,18) -179.4339 calculate D2E/DX2 analytically ! ! D7 D(24,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D8 D(24,1,2,14) 59.4359 calculate D2E/DX2 analytically ! ! D9 D(24,1,2,18) -59.4359 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,4) -61.8504 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,13) 118.1496 calculate D2E/DX2 analytically ! ! D14 D(18,2,3,4) 61.8504 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,13) -118.1496 calculate D2E/DX2 analytically ! ! D16 D(1,2,14,15) -178.3155 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,16) -58.1597 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,17) 61.2175 calculate D2E/DX2 analytically ! ! D19 D(3,2,14,15) 63.6726 calculate D2E/DX2 analytically ! ! D20 D(3,2,14,16) -176.1716 calculate D2E/DX2 analytically ! ! D21 D(3,2,14,17) -56.7944 calculate D2E/DX2 analytically ! ! D22 D(18,2,14,15) -60.8902 calculate D2E/DX2 analytically ! ! D23 D(18,2,14,16) 59.2656 calculate D2E/DX2 analytically ! ! D24 D(18,2,14,17) 178.6428 calculate D2E/DX2 analytically ! ! D25 D(1,2,18,19) -61.2175 calculate D2E/DX2 analytically ! ! D26 D(1,2,18,20) 58.1597 calculate D2E/DX2 analytically ! ! D27 D(1,2,18,21) 178.3155 calculate D2E/DX2 analytically ! ! D28 D(3,2,18,19) 56.7944 calculate D2E/DX2 analytically ! ! D29 D(3,2,18,20) 176.1716 calculate D2E/DX2 analytically ! ! D30 D(3,2,18,21) -63.6726 calculate D2E/DX2 analytically ! ! D31 D(14,2,18,19) -178.6428 calculate D2E/DX2 analytically ! ! D32 D(14,2,18,20) -59.2656 calculate D2E/DX2 analytically ! ! D33 D(14,2,18,21) 60.8902 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 121.0151 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,7) -121.0151 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D41 D(9,4,5,6) -58.9849 calculate D2E/DX2 analytically ! ! D42 D(9,4,5,7) 58.9849 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D44 D(3,4,9,10) 121.514 calculate D2E/DX2 analytically ! ! D45 D(3,4,9,11) -121.514 calculate D2E/DX2 analytically ! ! D46 D(3,4,9,12) 0.0 calculate D2E/DX2 analytically ! ! D47 D(5,4,9,10) -58.486 calculate D2E/DX2 analytically ! ! D48 D(5,4,9,11) 58.486 calculate D2E/DX2 analytically ! ! D49 D(5,4,9,12) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026904 0.000000 -0.001762 2 6 0 -0.008575 0.000000 1.543003 3 6 0 1.441313 -0.000000 2.040288 4 6 0 1.950117 -0.000000 3.284442 5 6 0 3.450021 -0.000000 3.488289 6 1 0 3.769861 0.879388 4.065323 7 1 0 3.769861 -0.879388 4.065323 8 1 0 3.994196 -0.000000 2.538524 9 6 0 1.169824 -0.000000 4.578398 10 1 0 1.434110 -0.878695 5.183431 11 1 0 1.434110 0.878695 5.183431 12 1 0 0.088315 -0.000000 4.443813 13 1 0 2.177703 0.000000 1.234415 14 6 0 -0.767800 -1.267526 1.999592 15 1 0 -0.862006 -1.326185 3.087987 16 1 0 -1.780482 -1.278850 1.576270 17 1 0 -0.250790 -2.172821 1.660328 18 6 0 -0.767800 1.267526 1.999592 19 1 0 -0.250790 2.172821 1.660328 20 1 0 -1.780482 1.278850 1.576270 21 1 0 -0.862006 1.326185 3.087987 22 1 0 0.547576 0.886448 -0.384402 23 1 0 0.547576 -0.886448 -0.384402 24 1 0 -0.988605 0.000000 -0.415068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545173 0.000000 3 C 2.484053 1.532798 0.000000 4 C 3.807609 2.620894 1.344173 0.000000 5 C 4.888578 3.968127 2.476210 1.513693 0.000000 6 H 5.596806 4.627311 3.208774 2.166695 1.099358 7 H 5.596806 4.627311 3.208774 2.166695 1.099358 8 H 4.710887 4.124710 2.601048 2.175925 1.094614 9 C 4.720608 3.256109 2.552589 1.511020 2.527378 10 H 5.444131 4.013248 3.263664 2.155116 2.776600 11 H 5.444131 4.013248 3.263664 2.155116 2.776600 12 H 4.445999 2.902428 2.758176 2.193273 3.494867 13 H 2.480740 2.207949 1.091651 2.062622 2.588193 14 C 2.498718 1.546453 2.547245 3.262597 4.648963 15 H 3.477855 2.207733 2.856872 3.115349 4.529083 16 H 2.718876 2.185456 3.497247 4.297753 5.713969 17 H 2.749693 2.189426 2.780060 3.493264 4.664611 18 C 2.498718 1.546453 2.547245 3.262597 4.648963 19 H 2.749693 2.189426 2.780060 3.493264 4.664611 20 H 2.718876 2.185456 3.497247 4.297753 5.713969 21 H 3.477855 2.207733 2.856872 3.115349 4.529083 22 H 1.096952 2.193168 2.731974 4.026579 4.920134 23 H 1.096952 2.193168 2.731974 4.026579 4.920134 24 H 1.096394 2.189635 3.454457 4.724666 5.910804 6 7 8 9 10 6 H 0.000000 7 H 1.758775 0.000000 8 H 1.776166 1.776166 0.000000 9 C 2.792269 2.792269 3.483987 0.000000 10 H 3.129977 2.589575 3.784399 1.099098 0.000000 11 H 2.589575 3.129977 3.784399 1.099098 1.757390 12 H 3.803992 3.803992 4.345806 1.089850 1.769266 13 H 3.364868 3.364868 2.236145 3.492570 4.113364 14 C 5.428338 5.000827 4.957184 3.465725 3.890556 15 H 5.222446 4.754894 5.063929 2.847530 3.140587 16 H 6.454432 6.096005 5.992353 4.399152 4.848230 17 H 5.591567 4.860310 4.848946 3.905692 4.114110 18 C 5.000827 5.428338 4.957184 3.465725 4.426229 19 H 4.860310 5.591567 4.848946 3.905692 4.956097 20 H 6.096005 6.454432 5.992353 4.399152 5.291523 21 H 4.754894 5.222446 5.063929 2.847530 3.811107 22 H 5.493927 5.770733 4.605266 5.079604 5.907829 23 H 5.770733 5.493927 4.605266 5.079604 5.637976 24 H 6.594713 6.594713 5.792409 5.439993 6.163185 11 12 13 14 15 11 H 0.000000 12 H 1.769266 0.000000 13 H 4.113364 3.829593 0.000000 14 C 4.426229 2.883361 3.296681 0.000000 15 H 3.811107 2.121354 3.799254 1.094038 0.000000 16 H 5.291523 3.653856 4.173674 1.097659 1.769499 17 H 4.956097 3.547384 3.286356 1.096340 1.768781 18 C 3.890556 2.883361 3.296681 2.535051 2.814394 19 H 4.114110 3.547384 3.286356 3.495481 3.828164 20 H 4.848230 3.653856 4.173674 2.772860 3.148824 21 H 3.140587 2.121354 3.799254 2.814394 2.652370 22 H 5.637976 4.930353 2.462453 3.471779 4.352029 23 H 5.907829 4.930353 2.462453 2.749339 3.773298 24 H 6.163185 4.976795 3.570196 2.736048 3.747825 16 17 18 19 20 16 H 0.000000 17 H 1.773756 0.000000 18 C 2.772860 3.495481 0.000000 19 H 3.776382 4.345643 1.096340 0.000000 20 H 2.557699 3.776382 1.097659 1.773756 0.000000 21 H 3.148824 3.828164 1.094038 1.768781 1.769499 22 H 3.735319 3.765295 2.749339 2.544222 3.068888 23 H 3.068888 2.544222 3.471779 3.765295 3.735319 24 H 2.495587 3.093993 2.736048 3.093993 2.495587 21 22 23 24 21 H 0.000000 22 H 3.773298 0.000000 23 H 4.352029 1.772897 0.000000 24 H 3.747825 1.773861 1.773861 0.000000 Stoichiometry C8H16 Framework group CS[SG(C6H4),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823079 -2.349984 -0.000000 2 6 0 -0.133223 -1.136294 0.000000 3 6 0 0.727210 0.132219 -0.000000 4 6 0 0.386626 1.432528 -0.000000 5 6 0 1.463312 2.496488 -0.000000 6 1 0 1.372394 3.149940 -0.879388 7 1 0 1.372394 3.149940 0.879388 8 1 0 2.468889 2.064058 -0.000000 9 6 0 -1.014477 1.998294 0.000000 10 1 0 -1.166629 2.640759 0.878695 11 1 0 -1.166629 2.640759 -0.878695 12 1 0 -1.798272 1.241036 0.000000 13 1 0 1.800023 -0.069709 -0.000000 14 6 0 -1.014477 -1.227327 1.267526 15 1 0 -1.743589 -0.413771 1.326185 16 1 0 -1.569804 -2.174079 1.278850 17 1 0 -0.397345 -1.187993 2.172821 18 6 0 -1.014477 -1.227327 -1.267526 19 1 0 -0.397345 -1.187993 -2.172821 20 1 0 -1.569804 -2.174079 -1.278850 21 1 0 -1.743589 -0.413771 -1.326185 22 1 0 1.469196 -2.343129 -0.886448 23 1 0 1.469196 -2.343129 0.886448 24 1 0 0.259477 -3.290427 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0422867 1.2404393 1.1124190 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.1840452546 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 2.16D-03 NBF= 101 51 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 101 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/527700/Gau-22768.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=101886280. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7931628. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1609. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1584 153. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 1609. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1201 768. Error on total polarization charges = 0.00999 SCF Done: E(RB3LYP) = -314.478955497 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 152 NOA= 32 NOB= 32 NVA= 120 NVB= 120 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=101896077. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 7.11D-15 1.85D-09 XBig12= 8.51D+01 6.40D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.11D-15 1.85D-09 XBig12= 7.55D+00 7.08D-01. 54 vectors produced by pass 2 Test12= 7.11D-15 1.85D-09 XBig12= 6.69D-02 4.95D-02. 54 vectors produced by pass 3 Test12= 7.11D-15 1.85D-09 XBig12= 1.69D-04 1.59D-03. 54 vectors produced by pass 4 Test12= 7.11D-15 1.85D-09 XBig12= 2.73D-07 4.95D-05. 26 vectors produced by pass 5 Test12= 7.11D-15 1.85D-09 XBig12= 1.73D-10 1.57D-06. 3 vectors produced by pass 6 Test12= 7.11D-15 1.85D-09 XBig12= 1.45D-13 5.68D-08. 1 vectors produced by pass 7 Test12= 7.11D-15 1.85D-09 XBig12= 1.44D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.07D-15 Solved reduced A of dimension 300 with 54 vectors. Isotropic polarizability for W= 0.000000 110.81 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') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19622 -10.18771 -10.17527 -10.17418 -10.16931 Alpha occ. eigenvalues -- -10.16821 -10.16820 -10.16779 -0.82139 -0.78176 Alpha occ. eigenvalues -- -0.68884 -0.67780 -0.67485 -0.66970 -0.55758 Alpha occ. eigenvalues -- -0.50061 -0.45580 -0.45029 -0.43140 -0.42515 Alpha occ. eigenvalues -- -0.40950 -0.39188 -0.38346 -0.38092 -0.37697 Alpha occ. eigenvalues -- -0.36244 -0.35868 -0.34670 -0.32663 -0.31089 Alpha occ. eigenvalues -- -0.30537 -0.22886 Alpha virt. eigenvalues -- 0.02881 0.08327 0.11301 0.12679 0.13597 Alpha virt. eigenvalues -- 0.15000 0.15271 0.15906 0.16213 0.16222 Alpha virt. eigenvalues -- 0.18127 0.19409 0.19491 0.20569 0.21056 Alpha virt. eigenvalues -- 0.21725 0.22793 0.23910 0.25286 0.26725 Alpha virt. eigenvalues -- 0.27345 0.28559 0.33280 0.44171 0.49263 Alpha virt. eigenvalues -- 0.50242 0.51085 0.52437 0.53767 0.56118 Alpha virt. eigenvalues -- 0.56379 0.57025 0.62419 0.63747 0.66131 Alpha virt. eigenvalues -- 0.67732 0.69723 0.71448 0.72882 0.74289 Alpha virt. eigenvalues -- 0.75858 0.77426 0.80438 0.81907 0.83468 Alpha virt. eigenvalues -- 0.85036 0.87904 0.88003 0.88637 0.90789 Alpha virt. eigenvalues -- 0.91074 0.91538 0.91559 0.92360 0.92791 Alpha virt. eigenvalues -- 0.95075 0.95326 0.95339 0.96971 0.97597 Alpha virt. eigenvalues -- 1.01036 1.02062 1.04846 1.07007 1.16257 Alpha virt. eigenvalues -- 1.18691 1.23764 1.35867 1.37463 1.38003 Alpha virt. eigenvalues -- 1.46260 1.50971 1.52127 1.52237 1.65885 Alpha virt. eigenvalues -- 1.73112 1.74374 1.76039 1.78113 1.83763 Alpha virt. eigenvalues -- 1.85203 1.85736 1.88550 1.93089 1.93646 Alpha virt. eigenvalues -- 1.95854 2.04453 2.05830 2.07592 2.09541 Alpha virt. eigenvalues -- 2.12441 2.12897 2.14862 2.23142 2.23365 Alpha virt. eigenvalues -- 2.25052 2.25948 2.26784 2.27295 2.30860 Alpha virt. eigenvalues -- 2.33955 2.41696 2.43712 2.46485 2.54653 Alpha virt. eigenvalues -- 2.57841 2.58353 2.68513 2.73602 2.75915 Alpha virt. eigenvalues -- 2.92588 3.07908 4.11735 4.19208 4.27852 Alpha virt. eigenvalues -- 4.29184 4.30694 4.34894 4.50094 4.71164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.173378 0.376712 -0.040014 0.005219 -0.000204 0.000003 2 C 0.376712 4.763613 0.361555 -0.034742 0.006560 -0.000150 3 C -0.040014 0.361555 5.028042 0.697469 -0.017902 -0.001867 4 C 0.005219 -0.034742 0.697469 4.647424 0.359720 -0.032382 5 C -0.000204 0.006560 -0.017902 0.359720 5.185278 0.363117 6 H 0.000003 -0.000150 -0.001867 -0.032382 0.363117 0.580254 7 H 0.000003 -0.000150 -0.001867 -0.032382 0.363117 -0.038367 8 H -0.000010 0.000003 -0.005102 -0.029370 0.362925 -0.027170 9 C 0.000104 -0.011702 -0.052051 0.375611 -0.090781 -0.000667 10 H 0.000001 0.000167 0.000209 -0.030535 -0.002740 -0.000812 11 H 0.000001 0.000167 0.000209 -0.030535 -0.002740 0.004725 12 H -0.000038 0.004047 -0.006298 -0.024070 0.005189 -0.000039 13 H -0.009278 -0.063507 0.350410 -0.038897 -0.018412 0.000328 14 C -0.065494 0.386321 -0.052018 -0.006516 -0.000117 -0.000004 15 H 0.005768 -0.028694 -0.005302 0.002137 -0.000031 0.000001 16 H -0.005723 -0.030416 0.005437 0.000147 0.000003 0.000000 17 H -0.005043 -0.030172 -0.002010 0.000357 -0.000012 0.000001 18 C -0.065494 0.386321 -0.052018 -0.006516 -0.000117 0.000021 19 H -0.005043 -0.030172 -0.002010 0.000357 -0.000012 -0.000005 20 H -0.005723 -0.030416 0.005437 0.000147 0.000003 -0.000000 21 H 0.005768 -0.028694 -0.005302 0.002137 -0.000031 0.000002 22 H 0.365624 -0.029017 -0.005064 0.000007 -0.000004 -0.000001 23 H 0.365624 -0.029017 -0.005064 0.000007 -0.000004 0.000000 24 H 0.364799 -0.028629 0.004528 -0.000136 0.000002 -0.000000 7 8 9 10 11 12 1 C 0.000003 -0.000010 0.000104 0.000001 0.000001 -0.000038 2 C -0.000150 0.000003 -0.011702 0.000167 0.000167 0.004047 3 C -0.001867 -0.005102 -0.052051 0.000209 0.000209 -0.006298 4 C -0.032382 -0.029370 0.375611 -0.030535 -0.030535 -0.024070 5 C 0.363117 0.362925 -0.090781 -0.002740 -0.002740 0.005189 6 H -0.038367 -0.027170 -0.000667 -0.000812 0.004725 -0.000039 7 H 0.580254 -0.027170 -0.000667 0.004725 -0.000812 -0.000039 8 H -0.027170 0.557519 0.005209 -0.000032 -0.000032 -0.000179 9 C -0.000667 0.005209 5.204833 0.363603 0.363603 0.361667 10 H 0.004725 -0.000032 0.363603 0.572557 -0.035545 -0.028422 11 H -0.000812 -0.000032 0.363603 -0.035545 0.572557 -0.028422 12 H -0.000039 -0.000179 0.361667 -0.028422 -0.028422 0.546444 13 H 0.000328 0.009108 0.007925 -0.000184 -0.000184 -0.000023 14 C 0.000021 0.000004 -0.002189 0.000099 0.000076 -0.001551 15 H 0.000002 -0.000000 -0.000725 0.000290 0.000025 0.005102 16 H -0.000000 -0.000000 -0.000002 -0.000014 0.000001 0.000063 17 H -0.000005 -0.000000 0.000239 -0.000045 0.000001 -0.000069 18 C -0.000004 0.000004 -0.002189 0.000076 0.000099 -0.001551 19 H 0.000001 -0.000000 0.000239 0.000001 -0.000045 -0.000069 20 H 0.000000 -0.000000 -0.000002 0.000001 -0.000014 0.000063 21 H 0.000001 -0.000000 -0.000725 0.000025 0.000290 0.005102 22 H 0.000000 -0.000004 0.000003 0.000000 -0.000001 0.000000 23 H -0.000001 -0.000004 0.000003 -0.000001 0.000000 0.000000 24 H -0.000000 0.000000 0.000002 -0.000000 -0.000000 0.000004 13 14 15 16 17 18 1 C -0.009278 -0.065494 0.005768 -0.005723 -0.005043 -0.065494 2 C -0.063507 0.386321 -0.028694 -0.030416 -0.030172 0.386321 3 C 0.350410 -0.052018 -0.005302 0.005437 -0.002010 -0.052018 4 C -0.038897 -0.006516 0.002137 0.000147 0.000357 -0.006516 5 C -0.018412 -0.000117 -0.000031 0.000003 -0.000012 -0.000117 6 H 0.000328 -0.000004 0.000001 0.000000 0.000001 0.000021 7 H 0.000328 0.000021 0.000002 -0.000000 -0.000005 -0.000004 8 H 0.009108 0.000004 -0.000000 -0.000000 -0.000000 0.000004 9 C 0.007925 -0.002189 -0.000725 -0.000002 0.000239 -0.002189 10 H -0.000184 0.000099 0.000290 -0.000014 -0.000045 0.000076 11 H -0.000184 0.000076 0.000025 0.000001 0.000001 0.000099 12 H -0.000023 -0.001551 0.005102 0.000063 -0.000069 -0.001551 13 H 0.634021 0.004430 -0.000166 -0.000191 0.000518 0.004430 14 C 0.004430 5.151580 0.366892 0.361841 0.367279 -0.054780 15 H -0.000166 0.366892 0.571884 -0.030613 -0.030046 -0.004934 16 H -0.000191 0.361841 -0.030613 0.588289 -0.030203 -0.004367 17 H 0.000518 0.367279 -0.030046 -0.030203 0.578537 0.005585 18 C 0.004430 -0.054780 -0.004934 -0.004367 0.005585 5.151580 19 H 0.000518 0.005585 -0.000031 -0.000072 -0.000186 0.367279 20 H -0.000191 -0.004367 0.000028 0.003286 -0.000072 0.361841 21 H -0.000166 -0.004934 0.002019 0.000028 -0.000031 0.366892 22 H 0.003159 0.005787 -0.000197 -0.000043 -0.000046 -0.004584 23 H 0.003159 -0.004584 -0.000047 -0.000097 0.004405 0.005787 24 H 0.000243 -0.004670 -0.000048 0.004302 -0.000083 -0.004670 19 20 21 22 23 24 1 C -0.005043 -0.005723 0.005768 0.365624 0.365624 0.364799 2 C -0.030172 -0.030416 -0.028694 -0.029017 -0.029017 -0.028629 3 C -0.002010 0.005437 -0.005302 -0.005064 -0.005064 0.004528 4 C 0.000357 0.000147 0.002137 0.000007 0.000007 -0.000136 5 C -0.000012 0.000003 -0.000031 -0.000004 -0.000004 0.000002 6 H -0.000005 -0.000000 0.000002 -0.000001 0.000000 -0.000000 7 H 0.000001 0.000000 0.000001 0.000000 -0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 -0.000004 -0.000004 0.000000 9 C 0.000239 -0.000002 -0.000725 0.000003 0.000003 0.000002 10 H 0.000001 0.000001 0.000025 0.000000 -0.000001 -0.000000 11 H -0.000045 -0.000014 0.000290 -0.000001 0.000000 -0.000000 12 H -0.000069 0.000063 0.005102 0.000000 0.000000 0.000004 13 H 0.000518 -0.000191 -0.000166 0.003159 0.003159 0.000243 14 C 0.005585 -0.004367 -0.004934 0.005787 -0.004584 -0.004670 15 H -0.000031 0.000028 0.002019 -0.000197 -0.000047 -0.000048 16 H -0.000072 0.003286 0.000028 -0.000043 -0.000097 0.004302 17 H -0.000186 -0.000072 -0.000031 -0.000046 0.004405 -0.000083 18 C 0.367279 0.361841 0.366892 -0.004584 0.005787 -0.004670 19 H 0.578537 -0.030203 -0.030046 0.004405 -0.000046 -0.000083 20 H -0.030203 0.588289 -0.030613 -0.000097 -0.000043 0.004302 21 H -0.030046 -0.030613 0.571884 -0.000047 -0.000197 -0.000048 22 H 0.004405 -0.000097 -0.000047 0.578672 -0.030932 -0.029888 23 H -0.000046 -0.000043 -0.000197 -0.030932 0.578672 -0.029888 24 H -0.000083 0.004302 -0.000048 -0.029888 -0.029888 0.579422 Mulliken charges: 1 1 C -0.460942 2 C 0.090016 3 C -0.199408 4 C 0.175342 5 C -0.512808 6 H 0.153012 7 H 0.153012 8 H 0.154301 9 C -0.521340 10 H 0.156574 11 H 0.156574 12 H 0.163088 13 H 0.112622 14 C -0.448691 15 H 0.146686 16 H 0.138342 17 H 0.141103 18 C -0.448691 19 H 0.141103 20 H 0.138342 21 H 0.146686 22 H 0.142269 23 H 0.142269 24 H 0.140539 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035865 2 C 0.090016 3 C -0.086785 4 C 0.175342 5 C -0.052484 9 C -0.045104 14 C -0.022560 18 C -0.022560 APT charges: 1 1 C 0.113280 2 C 0.212578 3 C -0.103552 4 C 0.135744 5 C 0.096641 6 H -0.055104 7 H -0.055104 8 H -0.029056 9 C 0.056334 10 H -0.037473 11 H -0.037473 12 H -0.008189 13 H -0.033787 14 C 0.065719 15 H -0.032862 16 H -0.052710 17 H -0.040413 18 C 0.065719 19 H -0.040413 20 H -0.052710 21 H -0.032862 22 H -0.043128 23 H -0.043128 24 H -0.048049 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021026 2 C 0.212578 3 C -0.137339 4 C 0.135744 5 C -0.042623 9 C -0.026800 14 C -0.060266 18 C -0.060266 Electronic spatial extent (au): = 1264.5123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2272 Y= 0.3681 Z= 0.0000 Tot= 0.4326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3906 YY= -51.0310 ZZ= -54.0963 XY= -0.1353 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1153 YY= 1.4750 ZZ= -1.5903 XY= -0.1353 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3867 YYY= 5.7438 ZZZ= -0.0000 XYY= -2.2865 XXY= 0.4339 XXZ= -0.0000 XZZ= 0.8503 YZZ= 1.4533 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.5492 YYYY= -1065.1235 ZZZZ= -252.9270 XXXY= -61.2105 XXXZ= 0.0000 YYYX= -53.5406 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -252.1204 XXZZ= -114.3771 YYZZ= -217.7714 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -24.5175 N-N= 3.931840452546D+02 E-N=-1.512521233577D+03 KE= 3.112641595272D+02 Symmetry A' KE= 2.621176878133D+02 Symmetry A" KE= 4.914647171387D+01 Exact polarizability: 104.842 -0.924 136.964 -0.000 0.000 90.623 Approx polarizability: 111.674 -4.551 143.480 -0.000 0.000 97.981 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3545 -0.0008 0.0001 0.0005 9.8520 11.5800 Low frequencies --- 65.3916 124.7653 171.9580 Diagonal vibrational polarizability: 1.3592235 2.8751093 4.8276749 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 -- 65.3348 124.7649 171.9559 Red. masses -- 2.0877 2.0528 1.0722 Frc consts -- 0.0053 0.0188 0.0187 IR Inten -- 0.0638 0.7028 0.0554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.11 0.00 0.00 -0.01 -0.00 -0.00 0.03 2 6 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.01 3 6 0.00 -0.00 -0.09 -0.00 0.00 -0.12 0.00 -0.00 -0.05 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.09 0.00 -0.00 0.18 -0.00 0.00 0.03 6 1 -0.09 0.01 -0.07 0.05 0.15 0.29 -0.23 0.27 0.26 7 1 0.09 -0.01 -0.07 -0.05 -0.15 0.29 0.23 -0.27 0.26 8 1 -0.00 0.00 -0.19 0.00 -0.00 0.17 -0.00 0.00 -0.35 9 6 -0.00 -0.00 0.21 0.00 0.00 -0.07 -0.00 -0.00 0.01 10 1 0.00 -0.30 0.43 -0.13 -0.26 0.10 0.12 0.29 -0.18 11 1 -0.00 0.30 0.43 0.13 0.26 0.10 -0.12 -0.29 -0.18 12 1 0.00 -0.00 -0.05 0.00 0.00 -0.41 0.00 -0.00 0.36 13 1 0.00 -0.00 -0.24 -0.00 -0.00 -0.09 0.00 -0.00 -0.10 14 6 -0.07 0.07 -0.07 0.08 0.12 0.02 -0.00 0.02 -0.01 15 1 -0.10 0.04 -0.16 0.10 0.14 -0.01 -0.08 -0.04 -0.07 16 1 -0.03 0.05 -0.03 0.07 0.13 0.14 0.08 -0.03 0.04 17 1 -0.12 0.15 -0.04 0.14 0.19 -0.02 -0.01 0.13 -0.01 18 6 0.07 -0.07 -0.07 -0.08 -0.12 0.02 0.00 -0.02 -0.01 19 1 0.12 -0.15 -0.04 -0.14 -0.19 -0.02 0.01 -0.13 -0.01 20 1 0.03 -0.05 -0.03 -0.07 -0.13 0.14 -0.08 0.03 0.04 21 1 0.10 -0.04 -0.16 -0.10 -0.14 -0.01 0.08 0.04 -0.07 22 1 0.05 -0.06 0.14 -0.06 -0.08 -0.05 0.03 -0.01 0.05 23 1 -0.05 0.06 0.14 0.06 0.08 -0.05 -0.03 0.01 0.05 24 1 -0.00 0.00 0.14 0.00 0.00 0.11 -0.00 -0.00 0.03 4 5 6 A' A" A" Frequencies -- 189.6352 210.2059 235.7759 Red. masses -- 2.5020 1.0383 1.2100 Frc consts -- 0.0530 0.0270 0.0396 IR Inten -- 0.0480 0.0195 0.2641 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.10 0.00 0.00 0.00 -0.02 0.00 -0.00 0.03 2 6 -0.04 -0.02 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.04 3 6 -0.11 0.03 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.06 4 6 -0.03 0.05 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.03 5 6 0.10 -0.07 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.04 6 1 0.18 -0.06 -0.00 0.17 -0.17 -0.13 0.19 -0.18 -0.12 7 1 0.18 -0.06 0.00 -0.17 0.17 -0.13 -0.19 0.18 -0.12 8 1 0.05 -0.20 -0.00 0.00 -0.00 0.29 -0.00 -0.00 0.34 9 6 0.03 0.18 0.00 0.00 0.00 0.02 -0.00 0.00 0.06 10 1 0.08 0.19 0.00 0.03 0.08 -0.03 0.11 0.26 -0.12 11 1 0.08 0.19 -0.00 -0.03 -0.08 -0.03 -0.11 -0.26 -0.12 12 1 -0.03 0.23 0.00 0.00 0.00 0.11 -0.00 0.00 0.36 13 1 -0.11 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.13 14 6 -0.06 -0.13 -0.02 0.02 0.01 -0.00 0.01 0.05 -0.03 15 1 -0.21 -0.25 -0.11 -0.19 -0.16 -0.16 0.12 0.14 0.04 16 1 0.11 -0.23 -0.01 0.26 -0.13 0.17 -0.12 0.12 -0.07 17 1 -0.11 0.03 0.00 0.01 0.35 -0.01 0.03 -0.09 -0.04 18 6 -0.06 -0.13 0.02 -0.02 -0.01 -0.00 -0.01 -0.05 -0.03 19 1 -0.11 0.03 -0.00 -0.01 -0.35 -0.01 -0.03 0.09 -0.04 20 1 0.11 -0.23 0.01 -0.26 0.13 0.17 0.12 -0.12 -0.07 21 1 -0.21 -0.25 0.11 0.19 0.16 -0.16 -0.12 -0.14 0.04 22 1 0.13 0.21 0.00 0.11 0.09 0.06 -0.14 -0.17 -0.08 23 1 0.13 0.21 -0.00 -0.11 -0.09 0.06 0.14 0.17 -0.08 24 1 0.27 0.02 0.00 0.00 0.00 -0.19 -0.00 -0.00 0.30 7 8 9 A' A" A' Frequencies -- 256.3541 293.7575 307.6193 Red. masses -- 1.1061 1.0635 2.5765 Frc consts -- 0.0428 0.0541 0.1436 IR Inten -- 0.1638 0.0024 0.0300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.11 -0.00 2 6 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.03 -0.05 0.00 3 6 0.03 -0.01 -0.00 0.00 -0.00 0.03 -0.08 -0.01 0.00 4 6 0.03 -0.01 0.00 0.00 -0.00 0.00 -0.13 -0.02 0.00 5 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.12 -0.00 6 1 -0.01 0.01 -0.00 -0.03 0.01 0.01 0.03 -0.11 -0.00 7 1 -0.01 0.01 0.00 0.03 -0.01 0.01 0.03 -0.11 0.00 8 1 0.01 0.03 0.00 0.00 0.00 -0.05 -0.08 -0.22 -0.00 9 6 0.01 -0.06 0.00 0.00 -0.00 -0.01 -0.07 0.18 0.00 10 1 -0.02 -0.07 0.00 -0.03 -0.05 0.02 0.05 0.21 -0.00 11 1 -0.02 -0.07 -0.00 0.03 0.05 0.02 0.05 0.21 0.00 12 1 0.04 -0.10 0.00 0.00 -0.00 -0.08 -0.20 0.31 -0.00 13 1 0.02 -0.03 -0.00 0.00 -0.00 0.06 -0.07 0.06 0.00 14 6 -0.01 0.03 -0.00 -0.02 -0.03 -0.00 0.13 0.05 0.07 15 1 -0.27 -0.18 -0.21 -0.15 -0.14 -0.09 0.12 0.04 0.03 16 1 0.28 -0.13 0.20 0.13 -0.12 0.05 0.17 0.03 0.29 17 1 -0.05 0.44 0.01 -0.06 0.13 0.02 0.24 0.21 -0.01 18 6 -0.01 0.03 0.00 0.02 0.03 -0.00 0.13 0.05 -0.07 19 1 -0.05 0.44 -0.01 0.06 -0.13 0.02 0.24 0.21 0.01 20 1 0.28 -0.13 -0.20 -0.13 0.12 0.05 0.17 0.03 -0.29 21 1 -0.27 -0.18 0.21 0.15 0.14 -0.09 0.12 0.04 -0.03 22 1 -0.02 -0.01 0.00 -0.36 -0.25 -0.28 -0.04 -0.17 -0.00 23 1 -0.02 -0.01 -0.00 0.36 0.25 -0.28 -0.04 -0.17 0.00 24 1 -0.04 0.01 0.00 0.00 0.00 0.48 -0.12 -0.06 -0.00 10 11 12 A' A" A' Frequencies -- 324.7821 352.1957 376.3278 Red. masses -- 2.5748 2.3580 2.3101 Frc consts -- 0.1600 0.1723 0.1928 IR Inten -- 0.0149 1.6817 0.3706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.16 -0.00 -0.00 -0.00 0.17 0.14 -0.06 -0.00 2 6 0.04 -0.04 0.00 0.00 -0.00 -0.02 0.10 -0.07 -0.00 3 6 0.04 0.02 0.00 -0.00 -0.00 -0.13 0.05 -0.07 0.00 4 6 0.05 0.05 0.00 -0.00 -0.00 -0.15 -0.04 -0.09 0.00 5 6 -0.07 0.20 -0.00 -0.00 0.00 0.04 -0.10 -0.05 -0.00 6 1 -0.20 0.18 0.00 0.18 0.06 0.07 -0.15 -0.05 0.00 7 1 -0.20 0.18 -0.00 -0.18 -0.06 0.07 -0.15 -0.05 -0.00 8 1 0.01 0.39 -0.00 -0.00 0.00 0.23 -0.07 0.03 -0.00 9 6 0.09 0.14 0.00 0.00 0.00 -0.01 0.02 0.06 -0.00 10 1 0.15 0.16 -0.00 0.09 -0.08 0.06 0.13 0.09 -0.00 11 1 0.15 0.16 0.00 -0.09 0.08 0.06 0.13 0.09 0.00 12 1 0.02 0.21 -0.00 -0.00 0.00 0.02 -0.13 0.21 -0.00 13 1 0.04 0.02 0.00 -0.00 0.00 -0.18 0.06 0.01 -0.00 14 6 -0.00 -0.10 -0.03 0.05 -0.15 0.00 -0.06 0.09 -0.12 15 1 -0.07 -0.16 -0.08 -0.04 -0.23 0.14 0.01 0.17 -0.37 16 1 0.07 -0.15 -0.07 0.15 -0.21 -0.09 -0.17 0.15 -0.13 17 1 -0.06 -0.06 0.00 0.08 -0.21 -0.02 -0.25 0.14 0.01 18 6 -0.00 -0.10 0.03 -0.05 0.15 0.00 -0.06 0.09 0.12 19 1 -0.06 -0.06 -0.00 -0.08 0.21 -0.02 -0.25 0.14 -0.01 20 1 0.07 -0.15 0.07 -0.15 0.21 -0.09 -0.17 0.15 0.13 21 1 -0.07 -0.16 0.08 0.04 0.23 0.14 0.01 0.17 0.37 22 1 -0.10 -0.29 -0.00 0.13 -0.14 0.26 0.14 -0.02 0.00 23 1 -0.10 -0.29 0.00 -0.13 0.14 0.26 0.14 -0.02 -0.00 24 1 -0.26 -0.06 0.00 -0.00 -0.00 0.25 0.19 -0.09 -0.00 13 14 15 A" A' A" Frequencies -- 423.2660 444.1709 505.7940 Red. masses -- 2.3611 2.2673 2.0563 Frc consts -- 0.2492 0.2635 0.3099 IR Inten -- 3.4955 0.5691 1.5204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.10 0.04 0.10 -0.00 -0.00 0.00 0.03 2 6 -0.00 0.00 -0.12 -0.12 -0.04 -0.00 0.00 0.00 -0.08 3 6 -0.00 0.00 0.04 -0.02 -0.11 0.00 0.00 -0.00 0.21 4 6 0.00 0.00 0.25 0.06 -0.11 0.00 -0.00 -0.00 -0.15 5 6 0.00 0.00 -0.04 -0.12 0.04 -0.00 -0.00 -0.00 -0.01 6 1 -0.23 -0.14 -0.12 -0.30 0.02 0.00 0.05 0.08 0.04 7 1 0.23 0.14 -0.12 -0.30 0.02 -0.00 -0.05 -0.08 0.04 8 1 0.00 -0.00 -0.25 -0.01 0.29 -0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 -0.04 0.15 0.02 0.00 -0.00 0.00 0.04 10 1 -0.26 0.03 -0.11 0.26 0.06 -0.00 0.27 -0.07 0.14 11 1 0.26 -0.03 -0.11 0.26 0.06 0.00 -0.27 0.07 0.14 12 1 0.00 -0.00 -0.25 0.02 0.16 -0.00 -0.00 0.00 0.25 13 1 0.00 0.00 0.01 -0.03 -0.18 0.00 0.00 0.00 0.68 14 6 0.11 -0.02 -0.07 -0.01 0.01 0.10 0.07 0.03 -0.07 15 1 0.10 -0.04 0.02 0.02 0.04 0.18 0.10 0.06 -0.04 16 1 0.14 -0.04 -0.00 -0.03 0.02 0.24 0.05 0.05 0.03 17 1 0.22 -0.01 -0.15 0.13 0.04 0.01 0.15 0.07 -0.12 18 6 -0.11 0.02 -0.07 -0.01 0.01 -0.10 -0.07 -0.03 -0.07 19 1 -0.22 0.01 -0.15 0.13 0.04 -0.01 -0.15 -0.07 -0.12 20 1 -0.14 0.04 -0.00 -0.03 0.02 -0.24 -0.05 -0.05 0.03 21 1 -0.10 0.04 0.02 0.02 0.04 -0.18 -0.10 -0.06 -0.04 22 1 0.13 -0.17 0.19 0.04 0.25 0.01 0.05 -0.10 0.06 23 1 -0.13 0.17 0.19 0.04 0.25 -0.01 -0.05 0.10 0.06 24 1 -0.00 -0.00 0.21 0.25 -0.03 -0.00 -0.00 0.00 0.11 16 17 18 A' A' A' Frequencies -- 564.1473 766.2360 827.0373 Red. masses -- 2.7589 3.6937 3.2380 Frc consts -- 0.5173 1.2777 1.3049 IR Inten -- 1.5897 0.6945 1.1796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.16 0.00 0.08 -0.08 -0.00 0.11 -0.09 0.00 2 6 0.06 0.18 0.00 0.06 0.07 -0.00 0.05 0.10 0.00 3 6 0.12 -0.02 -0.00 0.30 0.04 -0.00 -0.16 0.15 0.00 4 6 -0.04 -0.10 0.00 -0.01 -0.01 -0.00 -0.03 0.11 -0.00 5 6 -0.12 -0.15 0.00 -0.02 -0.03 0.00 -0.14 -0.12 -0.00 6 1 -0.15 -0.15 0.00 0.08 -0.03 -0.01 -0.11 -0.12 -0.00 7 1 -0.15 -0.15 -0.00 0.08 -0.03 0.01 -0.11 -0.12 0.00 8 1 -0.11 -0.12 -0.00 -0.06 -0.15 -0.00 -0.19 -0.21 0.00 9 6 0.04 0.03 -0.00 -0.12 0.06 0.00 0.25 -0.07 0.00 10 1 0.19 0.07 -0.01 -0.02 0.09 -0.01 0.14 -0.11 0.01 11 1 0.19 0.07 0.01 -0.02 0.09 0.01 0.14 -0.11 -0.01 12 1 -0.12 0.19 -0.00 -0.21 0.15 0.00 0.42 -0.24 -0.00 13 1 0.12 0.02 -0.00 0.32 0.12 0.00 -0.15 0.22 -0.00 14 6 0.05 -0.03 -0.07 -0.13 -0.01 0.20 -0.03 0.02 0.06 15 1 -0.09 -0.16 0.06 -0.21 -0.08 0.25 -0.09 -0.03 0.10 16 1 0.21 -0.12 -0.30 -0.05 -0.05 0.07 0.01 -0.01 -0.06 17 1 0.00 -0.14 -0.03 -0.20 -0.07 0.25 -0.09 -0.04 0.11 18 6 0.05 -0.03 0.07 -0.13 -0.01 -0.20 -0.03 0.02 -0.06 19 1 0.00 -0.14 0.03 -0.20 -0.07 -0.25 -0.09 -0.04 -0.11 20 1 0.21 -0.12 0.30 -0.05 -0.05 -0.07 0.01 -0.01 0.06 21 1 -0.09 -0.16 -0.06 -0.21 -0.08 -0.25 -0.09 -0.03 -0.10 22 1 -0.13 0.06 -0.00 0.09 -0.10 0.01 0.10 -0.29 -0.01 23 1 -0.13 0.06 0.00 0.09 -0.10 -0.01 0.10 -0.29 0.01 24 1 -0.27 0.25 -0.00 0.08 -0.07 0.00 -0.14 0.05 0.00 19 20 21 A" A' A" Frequencies -- 849.0765 935.6106 938.8086 Red. masses -- 1.4323 1.8309 1.7122 Frc consts -- 0.6084 0.9443 0.8891 IR Inten -- 16.1614 4.0597 0.0272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.07 0.14 0.00 0.00 -0.00 0.08 2 6 -0.00 0.00 -0.03 0.10 -0.12 0.00 -0.00 0.00 0.14 3 6 -0.00 0.00 -0.17 0.03 0.04 -0.00 0.00 0.00 -0.02 4 6 -0.00 0.00 0.04 -0.02 0.03 0.00 0.00 0.00 0.01 5 6 -0.00 -0.00 0.04 -0.03 -0.00 0.00 -0.00 -0.00 0.01 6 1 -0.16 -0.18 -0.08 0.06 -0.00 -0.01 -0.02 -0.02 -0.01 7 1 0.16 0.18 -0.08 0.06 -0.00 0.01 0.02 0.02 -0.01 8 1 -0.00 -0.00 -0.14 -0.09 -0.13 -0.00 -0.00 -0.00 -0.01 9 6 0.00 -0.00 -0.02 0.04 -0.02 -0.00 -0.00 0.00 -0.00 10 1 0.12 -0.06 0.05 0.03 -0.02 -0.00 0.02 -0.01 0.01 11 1 -0.12 0.06 0.05 0.03 -0.02 0.00 -0.02 0.01 0.01 12 1 0.00 -0.00 0.08 0.05 -0.03 0.00 0.00 -0.00 0.01 13 1 -0.00 0.00 0.86 0.05 0.13 0.00 0.00 -0.00 0.12 14 6 -0.03 0.00 0.04 0.01 -0.08 0.06 0.12 0.04 -0.06 15 1 -0.05 -0.02 0.05 0.20 0.12 -0.33 -0.01 -0.07 -0.21 16 1 -0.01 -0.01 -0.02 -0.26 0.08 0.23 0.17 0.00 -0.42 17 1 -0.04 -0.04 0.05 -0.16 0.12 0.16 -0.19 -0.09 0.16 18 6 0.03 -0.00 0.04 0.01 -0.08 -0.06 -0.12 -0.04 -0.06 19 1 0.04 0.04 0.05 -0.16 0.12 -0.16 0.19 0.09 0.16 20 1 0.01 0.01 -0.02 -0.26 0.08 -0.23 -0.17 -0.00 -0.42 21 1 0.05 0.02 0.05 0.20 0.12 0.33 0.01 0.07 -0.21 22 1 0.02 -0.02 0.01 -0.09 0.01 -0.02 -0.23 0.27 -0.09 23 1 -0.02 0.02 0.01 -0.09 0.01 0.02 0.23 -0.27 -0.09 24 1 0.00 -0.00 0.01 -0.27 0.26 -0.00 0.00 -0.00 -0.13 22 23 24 A' A" A' Frequencies -- 956.2126 970.1751 971.5069 Red. masses -- 1.9429 1.1922 1.4879 Frc consts -- 1.0467 0.6611 0.8274 IR Inten -- 3.3056 0.0087 0.0848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.00 -0.00 0.00 0.08 -0.02 0.00 -0.00 2 6 -0.10 -0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 3 6 0.14 0.11 0.00 0.00 0.00 -0.00 0.04 0.01 0.00 4 6 -0.02 0.09 -0.00 0.00 0.00 0.00 0.08 0.04 -0.00 5 6 -0.10 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.13 -0.00 6 1 0.15 -0.02 -0.03 -0.01 -0.01 -0.00 -0.33 -0.12 0.03 7 1 0.15 -0.02 0.03 0.01 0.01 -0.00 -0.33 -0.12 -0.03 8 1 -0.26 -0.38 0.00 0.00 0.00 -0.01 0.16 0.27 0.00 9 6 0.06 -0.01 0.00 -0.00 0.00 -0.01 -0.02 0.13 0.00 10 1 0.06 -0.01 -0.00 0.01 -0.02 0.01 -0.41 -0.03 0.05 11 1 0.06 -0.01 0.00 -0.01 0.02 0.01 -0.41 -0.03 -0.05 12 1 0.10 -0.05 -0.00 0.00 -0.00 0.01 0.39 -0.30 -0.00 13 1 0.15 0.14 -0.00 0.00 -0.00 0.00 0.04 -0.01 -0.00 14 6 -0.01 -0.02 -0.07 -0.05 0.03 -0.04 -0.00 -0.01 -0.01 15 1 0.05 0.03 0.04 -0.12 -0.05 0.37 0.02 0.01 -0.02 16 1 -0.02 -0.01 0.14 0.13 -0.07 0.06 -0.03 0.01 0.04 17 1 0.19 0.04 -0.20 0.28 -0.05 -0.26 0.01 0.02 -0.01 18 6 -0.01 -0.02 0.07 0.05 -0.03 -0.04 -0.00 -0.01 0.01 19 1 0.19 0.04 0.20 -0.28 0.05 -0.26 0.01 0.02 0.01 20 1 -0.02 -0.01 -0.14 -0.13 0.07 0.06 -0.03 0.01 -0.04 21 1 0.05 0.03 -0.04 0.12 0.05 0.37 0.02 0.01 0.02 22 1 -0.03 0.27 0.03 -0.26 0.28 -0.11 -0.01 0.05 0.00 23 1 -0.03 0.27 -0.03 0.26 -0.28 -0.11 -0.01 0.05 -0.00 24 1 0.37 -0.32 0.00 0.00 -0.00 -0.16 0.04 -0.03 0.00 25 26 27 A" A' A" Frequencies -- 1026.4867 1060.0741 1060.6280 Red. masses -- 1.2461 1.4044 1.3920 Frc consts -- 0.7736 0.9298 0.9226 IR Inten -- 3.3625 6.5804 0.8678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.04 0.00 -0.00 -0.00 0.07 2 6 0.00 -0.00 0.00 -0.05 0.04 0.00 0.00 -0.00 0.07 3 6 -0.00 -0.00 -0.04 0.04 0.02 -0.00 -0.00 -0.00 -0.05 4 6 -0.00 -0.00 0.01 0.03 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.10 -0.00 -0.02 0.00 0.00 0.00 0.01 6 1 0.26 0.31 0.11 -0.03 -0.02 0.00 -0.03 -0.03 -0.01 7 1 -0.26 -0.31 0.11 -0.03 -0.02 -0.00 0.03 0.03 -0.01 8 1 0.00 0.00 0.18 0.01 0.01 -0.00 -0.00 -0.00 -0.02 9 6 -0.00 0.00 0.10 -0.03 -0.01 0.00 0.00 0.00 -0.00 10 1 -0.37 0.20 -0.12 0.03 0.02 -0.01 0.02 0.00 0.00 11 1 0.37 -0.20 -0.12 0.03 0.02 0.01 -0.02 -0.00 0.00 12 1 0.00 -0.00 -0.21 -0.09 0.06 0.00 0.00 -0.00 0.01 13 1 -0.00 -0.00 0.42 0.03 -0.07 0.00 -0.00 0.00 0.08 14 6 -0.00 -0.00 -0.00 -0.05 -0.03 -0.06 0.01 -0.10 -0.04 15 1 -0.00 0.00 0.01 0.08 0.07 0.10 0.28 0.15 -0.27 16 1 0.01 -0.01 0.00 -0.09 -0.01 0.28 -0.25 0.06 0.35 17 1 0.01 -0.00 -0.01 0.25 0.09 -0.27 0.09 0.19 -0.11 18 6 0.00 0.00 -0.00 -0.05 -0.03 0.06 -0.01 0.10 -0.04 19 1 -0.01 0.00 -0.01 0.25 0.09 0.27 -0.09 -0.19 -0.11 20 1 -0.01 0.01 0.00 -0.09 -0.01 -0.28 0.25 -0.06 0.35 21 1 0.00 -0.00 0.01 0.08 0.07 -0.10 -0.28 -0.15 -0.27 22 1 -0.01 0.01 -0.00 0.05 -0.33 -0.04 -0.17 0.18 -0.06 23 1 0.01 -0.01 -0.00 0.05 -0.33 0.04 0.17 -0.18 -0.06 24 1 -0.00 0.00 -0.00 -0.34 0.30 -0.00 0.00 -0.00 -0.09 28 29 30 A' A" A' Frequencies -- 1112.3414 1114.6598 1190.4530 Red. masses -- 1.5269 1.6572 2.2277 Frc consts -- 1.1131 1.2131 1.8601 IR Inten -- 22.5145 1.6754 7.1584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.00 0.00 -0.00 0.02 -0.04 0.00 2 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.13 0.09 -0.00 3 6 -0.01 0.12 -0.00 0.00 -0.00 -0.03 -0.02 0.04 -0.00 4 6 -0.04 0.03 0.00 0.00 -0.00 0.18 0.21 0.09 -0.00 5 6 0.10 -0.08 -0.00 -0.00 0.00 -0.12 -0.07 -0.05 -0.00 6 1 -0.31 -0.06 0.06 0.25 0.36 0.13 -0.06 -0.08 -0.02 7 1 -0.31 -0.06 -0.06 -0.25 -0.36 0.13 -0.06 -0.08 0.02 8 1 0.32 0.44 0.00 -0.00 -0.00 0.25 -0.14 -0.20 0.00 9 6 -0.02 -0.10 -0.00 0.00 0.00 -0.12 -0.09 -0.04 0.00 10 1 0.26 0.03 -0.04 0.36 -0.23 0.13 0.07 0.07 -0.05 11 1 0.26 0.03 0.04 -0.36 0.23 0.13 0.07 0.07 0.05 12 1 -0.31 0.20 0.00 0.00 -0.00 0.26 -0.34 0.22 0.00 13 1 0.02 0.30 0.00 -0.00 -0.00 0.00 -0.12 -0.51 0.00 14 6 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.07 -0.04 0.02 15 1 0.04 0.02 -0.02 0.00 0.00 -0.00 0.10 0.02 -0.28 16 1 -0.05 0.01 0.08 -0.01 0.01 0.01 -0.10 0.06 -0.08 17 1 0.01 0.03 -0.02 -0.00 0.01 -0.00 -0.16 0.06 0.17 18 6 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.07 -0.04 -0.02 19 1 0.01 0.03 0.02 0.00 -0.01 -0.00 -0.16 0.06 -0.17 20 1 -0.05 0.01 -0.08 0.01 -0.01 0.01 -0.10 0.06 0.08 21 1 0.04 0.02 0.02 -0.00 -0.00 -0.00 0.10 0.02 0.28 22 1 -0.01 0.10 0.02 0.00 -0.00 -0.00 0.03 -0.04 0.00 23 1 -0.01 0.10 -0.02 -0.00 0.00 -0.00 0.03 -0.04 -0.00 24 1 0.14 -0.13 -0.00 -0.00 0.00 0.00 0.07 -0.07 -0.00 31 32 33 A" A' A' Frequencies -- 1237.2110 1262.0467 1286.1972 Red. masses -- 2.7053 2.9100 2.9219 Frc consts -- 2.4398 2.7308 2.8480 IR Inten -- 12.2660 14.5498 10.9967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.14 0.01 -0.07 0.00 -0.09 -0.06 0.00 2 6 -0.00 0.00 0.34 -0.11 0.27 -0.00 0.30 0.16 0.00 3 6 -0.00 0.00 -0.04 0.05 -0.03 0.00 -0.11 -0.05 -0.00 4 6 0.00 -0.00 0.00 -0.19 -0.11 0.00 0.11 -0.00 -0.00 5 6 0.00 -0.00 0.01 0.05 0.04 0.00 -0.03 0.02 -0.00 6 1 -0.02 -0.03 -0.01 0.08 0.07 0.02 0.02 -0.03 -0.04 7 1 0.02 0.03 -0.01 0.08 0.07 -0.02 0.02 -0.03 0.04 8 1 0.00 -0.00 -0.01 0.10 0.15 -0.00 -0.10 -0.14 -0.00 9 6 -0.00 -0.00 -0.00 0.06 0.05 -0.00 -0.03 0.00 0.00 10 1 0.02 -0.00 0.00 -0.08 -0.09 0.07 -0.03 0.02 -0.01 11 1 -0.02 0.00 0.00 -0.08 -0.09 -0.07 -0.03 0.02 0.01 12 1 -0.00 0.00 -0.00 0.28 -0.18 -0.00 -0.08 0.05 -0.00 13 1 -0.00 0.00 0.07 0.04 -0.01 -0.00 -0.14 -0.24 0.00 14 6 -0.02 0.02 -0.10 0.04 -0.09 0.00 -0.09 -0.05 -0.02 15 1 0.04 0.05 0.12 0.22 0.09 -0.27 0.13 0.13 0.17 16 1 0.14 -0.06 0.03 -0.25 0.09 0.10 -0.06 -0.05 0.31 17 1 0.23 0.00 -0.26 -0.08 0.23 0.07 0.12 0.13 -0.15 18 6 0.02 -0.02 -0.10 0.04 -0.09 -0.00 -0.09 -0.05 0.02 19 1 -0.23 -0.00 -0.26 -0.08 0.23 -0.07 0.12 0.13 0.15 20 1 -0.14 0.06 0.03 -0.25 0.09 -0.10 -0.06 -0.05 -0.31 21 1 -0.04 -0.05 0.12 0.22 0.09 0.27 0.13 0.13 -0.17 22 1 0.34 -0.27 0.12 0.08 -0.01 0.04 0.04 0.28 0.09 23 1 -0.34 0.27 0.12 0.08 -0.01 -0.04 0.04 0.28 -0.09 24 1 -0.00 0.00 0.30 0.18 -0.17 -0.00 0.21 -0.22 -0.00 34 35 36 A' A" A' Frequencies -- 1407.8522 1420.7685 1421.9266 Red. masses -- 1.2037 1.2146 1.2531 Frc consts -- 1.4057 1.4446 1.4928 IR Inten -- 1.1324 5.1225 2.0799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.08 0.10 0.00 2 6 -0.03 0.02 -0.00 0.00 -0.00 0.01 0.02 -0.02 -0.00 3 6 -0.03 -0.03 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 4 6 0.08 -0.05 0.00 -0.00 0.00 -0.00 -0.04 0.02 0.00 5 6 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 6 1 0.04 -0.07 -0.07 0.00 -0.00 -0.00 -0.05 0.02 0.02 7 1 0.04 -0.07 0.07 -0.00 0.00 -0.00 -0.05 0.02 -0.02 8 1 -0.04 -0.06 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 9 6 0.04 -0.02 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 10 1 -0.28 0.06 -0.10 -0.05 -0.02 0.00 0.03 -0.02 0.02 11 1 -0.28 0.06 0.10 0.05 0.02 0.00 0.03 -0.02 -0.02 12 1 -0.21 0.22 -0.00 -0.00 0.00 0.06 0.03 -0.02 -0.00 13 1 0.10 0.69 0.00 -0.00 -0.00 0.01 -0.05 -0.31 -0.00 14 6 -0.02 -0.01 0.03 0.05 0.01 -0.08 -0.03 0.00 0.03 15 1 0.07 0.08 -0.16 -0.11 -0.15 0.34 0.05 0.07 -0.13 16 1 0.05 -0.04 -0.15 -0.13 0.10 0.38 0.10 -0.06 -0.14 17 1 0.14 0.04 -0.08 -0.34 -0.06 0.21 0.14 -0.01 -0.09 18 6 -0.02 -0.01 -0.03 -0.05 -0.01 -0.08 -0.03 0.00 -0.03 19 1 0.14 0.04 0.08 0.34 0.06 0.21 0.14 -0.01 0.09 20 1 0.05 -0.04 0.15 0.13 -0.10 0.38 0.10 -0.06 0.14 21 1 0.07 0.08 0.16 0.11 0.15 0.34 0.05 0.07 0.13 22 1 0.04 -0.07 0.03 0.01 0.01 0.00 0.19 -0.40 0.17 23 1 0.04 -0.07 -0.03 -0.01 -0.01 0.00 0.19 -0.40 -0.17 24 1 0.07 -0.04 -0.00 0.00 -0.00 0.03 0.43 -0.23 -0.00 37 38 39 A' A' A' Frequencies -- 1434.2836 1444.0499 1452.8374 Red. masses -- 1.3134 1.2705 1.2240 Frc consts -- 1.5918 1.5609 1.5222 IR Inten -- 6.8166 1.9190 1.6964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.04 0.05 0.00 2 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 3 6 -0.02 -0.01 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.00 4 6 0.06 0.00 0.00 0.06 -0.03 -0.00 0.03 -0.02 -0.00 5 6 -0.10 -0.09 0.00 0.03 0.06 0.00 -0.02 -0.00 0.00 6 1 0.40 0.27 0.19 -0.15 -0.21 -0.17 0.09 -0.00 -0.01 7 1 0.40 0.27 -0.19 -0.15 -0.21 0.17 0.09 -0.00 0.01 8 1 0.14 0.44 -0.00 -0.10 -0.24 -0.00 0.01 0.07 -0.00 9 6 -0.06 0.03 0.00 -0.10 0.06 -0.00 0.01 -0.01 -0.00 10 1 0.21 -0.08 0.11 0.37 -0.18 0.24 -0.08 0.06 -0.06 11 1 0.21 -0.08 -0.11 0.37 -0.18 -0.24 -0.08 0.06 0.06 12 1 0.10 -0.13 -0.00 0.21 -0.25 0.00 -0.05 0.05 0.00 13 1 0.02 0.20 0.00 0.05 0.37 -0.00 0.02 0.22 0.00 14 6 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.04 0.01 -0.06 15 1 0.02 0.02 -0.05 -0.01 -0.02 0.00 -0.09 -0.13 0.25 16 1 0.01 -0.01 -0.07 -0.04 0.02 -0.02 -0.11 0.09 0.31 17 1 0.06 0.03 -0.04 0.00 0.04 -0.00 -0.28 -0.06 0.17 18 6 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.04 0.01 0.06 19 1 0.06 0.03 0.04 0.00 0.04 0.00 -0.28 -0.06 -0.17 20 1 0.01 -0.01 0.07 -0.04 0.02 0.02 -0.11 0.09 -0.31 21 1 0.02 0.02 0.05 -0.01 -0.02 -0.00 -0.09 -0.13 -0.25 22 1 0.01 -0.01 0.01 0.03 -0.06 0.03 0.12 -0.24 0.10 23 1 0.01 -0.01 -0.01 0.03 -0.06 -0.03 0.12 -0.24 -0.10 24 1 0.01 -0.01 0.00 0.06 -0.03 -0.00 0.26 -0.13 -0.00 40 41 42 A" A" A' Frequencies -- 1494.5390 1504.0270 1504.8742 Red. masses -- 1.0467 1.0482 1.0616 Frc consts -- 1.3774 1.3971 1.4165 IR Inten -- 0.5591 6.5831 4.9813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 0.01 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 5 6 0.00 0.00 -0.05 -0.00 0.00 -0.03 -0.01 0.01 0.00 6 1 -0.38 0.04 0.04 -0.24 0.02 0.02 0.03 -0.08 -0.07 7 1 0.38 -0.04 0.04 0.24 -0.02 0.02 0.03 -0.08 0.07 8 1 0.00 0.00 0.57 0.00 0.00 0.35 0.02 0.06 -0.00 9 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.01 -0.04 -0.04 0.00 10 1 0.22 0.12 -0.03 -0.12 -0.05 0.01 0.10 0.44 -0.31 11 1 -0.22 -0.12 -0.03 0.12 0.05 0.01 0.10 0.44 0.31 12 1 0.00 -0.00 -0.37 0.00 -0.00 0.18 0.25 -0.30 -0.00 13 1 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.03 -0.00 14 6 -0.01 0.01 -0.01 0.02 -0.02 0.01 0.01 -0.02 0.01 15 1 0.04 0.05 -0.04 -0.10 -0.12 0.13 -0.02 -0.03 0.09 16 1 0.10 -0.06 0.11 -0.25 0.14 -0.22 -0.11 0.06 -0.17 17 1 -0.05 -0.12 0.03 0.08 0.29 -0.05 0.04 0.22 -0.03 18 6 0.01 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 -0.01 19 1 0.05 0.12 0.03 -0.08 -0.29 -0.05 0.04 0.22 0.03 20 1 -0.10 0.06 0.11 0.25 -0.14 -0.22 -0.11 0.06 0.17 21 1 -0.04 -0.05 -0.04 0.10 0.12 0.13 -0.02 -0.03 -0.09 22 1 -0.01 -0.04 -0.01 0.05 0.18 0.02 -0.05 -0.03 -0.04 23 1 0.01 0.04 -0.01 -0.05 -0.18 0.02 -0.05 -0.03 0.04 24 1 -0.00 0.00 -0.07 0.00 -0.00 0.28 0.05 -0.02 -0.00 43 44 45 A" A' A' Frequencies -- 1509.4352 1509.9277 1514.5429 Red. masses -- 1.0451 1.0454 1.0624 Frc consts -- 1.4029 1.4042 1.4358 IR Inten -- 0.0392 0.6935 10.5952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.04 -0.03 0.00 -0.01 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 -0.04 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.03 0.00 6 1 -0.01 0.00 0.00 0.02 -0.03 -0.03 -0.25 0.42 0.35 7 1 0.01 -0.00 0.00 0.02 -0.03 0.03 -0.25 0.42 -0.35 8 1 -0.00 -0.00 0.02 0.01 0.03 -0.00 -0.14 -0.40 -0.00 9 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 10 1 -0.01 -0.00 0.00 0.01 0.07 -0.05 0.02 0.02 -0.01 11 1 0.01 0.00 0.00 0.01 0.07 0.05 0.02 0.02 0.01 12 1 -0.00 0.00 0.02 0.04 -0.04 -0.00 0.01 -0.02 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.15 -0.00 14 6 -0.01 -0.03 -0.02 0.01 0.01 0.01 0.01 -0.01 -0.00 15 1 0.24 0.18 0.30 -0.20 -0.16 -0.16 -0.04 -0.05 0.06 16 1 0.12 -0.09 -0.18 -0.16 0.10 0.05 -0.09 0.05 -0.06 17 1 -0.16 0.36 0.08 0.14 -0.15 -0.08 0.01 0.10 -0.01 18 6 0.01 0.03 -0.02 0.01 0.01 -0.01 0.01 -0.01 0.00 19 1 0.16 -0.36 0.08 0.14 -0.15 0.08 0.01 0.10 0.01 20 1 -0.12 0.09 -0.18 -0.16 0.10 -0.05 -0.09 0.05 0.06 21 1 -0.24 -0.18 0.30 -0.20 -0.16 0.16 -0.04 -0.05 -0.06 22 1 -0.05 -0.21 -0.02 0.39 0.14 0.30 0.04 -0.01 0.03 23 1 0.05 0.21 -0.02 0.39 0.14 -0.30 0.04 -0.01 -0.03 24 1 0.00 -0.00 -0.32 -0.27 0.13 -0.00 -0.01 0.01 0.00 46 47 48 A" A" A' Frequencies -- 1517.1307 1526.9848 1529.9399 Red. masses -- 1.0448 1.0519 1.0626 Frc consts -- 1.4169 1.4450 1.4654 IR Inten -- 4.8163 10.7651 8.8831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 0.00 0.00 -0.03 -0.00 -0.02 0.00 2 6 0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.04 0.02 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 4 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 -0.00 6 1 -0.17 0.01 0.01 -0.04 0.00 0.00 -0.05 0.06 0.05 7 1 0.17 -0.01 0.01 0.04 -0.00 0.00 -0.05 0.06 -0.05 8 1 0.00 0.00 0.24 0.00 -0.00 0.06 -0.03 -0.07 0.00 9 6 -0.00 -0.00 -0.04 0.00 0.00 -0.02 -0.03 -0.01 -0.00 10 1 -0.33 -0.16 0.04 -0.14 -0.07 0.02 0.08 0.19 -0.13 11 1 0.33 0.16 0.04 0.14 0.07 0.02 0.08 0.19 0.13 12 1 0.00 -0.00 0.53 -0.00 0.00 0.24 0.16 -0.18 0.00 13 1 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.03 0.09 0.00 14 6 -0.00 0.01 0.00 -0.03 0.00 -0.00 -0.02 0.01 -0.01 15 1 -0.02 -0.00 -0.12 0.22 0.21 0.01 0.22 0.22 -0.10 16 1 0.05 -0.02 0.09 0.27 -0.17 0.07 0.33 -0.19 0.18 17 1 0.04 -0.16 -0.02 -0.13 -0.06 0.08 -0.15 -0.23 0.09 18 6 0.00 -0.01 0.00 0.03 -0.00 -0.00 -0.02 0.01 0.01 19 1 -0.04 0.16 -0.02 0.13 0.06 0.08 -0.15 -0.23 -0.09 20 1 -0.05 0.02 0.09 -0.27 0.17 0.07 0.33 -0.19 -0.18 21 1 0.02 0.00 -0.12 -0.22 -0.21 0.01 0.22 0.22 0.10 22 1 -0.05 -0.22 -0.03 0.07 0.32 0.03 0.11 0.05 0.08 23 1 0.05 0.22 -0.03 -0.07 -0.32 0.03 0.11 0.05 -0.08 24 1 -0.00 0.00 -0.34 0.00 -0.00 0.46 -0.10 0.05 -0.00 49 50 51 A' A' A' Frequencies -- 1537.3617 1733.3300 3021.0987 Red. masses -- 1.0621 6.6568 1.0392 Frc consts -- 1.4791 11.7836 5.5883 IR Inten -- 4.7894 10.5178 46.7972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 2 6 -0.02 -0.04 0.00 -0.01 0.07 0.00 -0.00 0.00 0.00 3 6 0.01 0.01 -0.00 0.06 -0.48 -0.00 -0.00 -0.00 0.00 4 6 -0.01 0.01 -0.00 -0.12 0.51 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.01 -0.05 0.00 0.02 0.05 0.00 6 1 0.02 -0.05 -0.03 -0.06 -0.18 -0.11 0.06 -0.36 0.51 7 1 0.02 -0.05 0.03 -0.06 -0.18 0.11 0.06 -0.36 -0.51 8 1 0.02 0.05 -0.00 0.09 0.20 -0.00 -0.32 0.15 0.00 9 6 0.01 0.00 -0.00 0.04 -0.05 -0.00 0.01 -0.01 -0.00 10 1 -0.03 -0.09 0.06 0.13 -0.16 0.11 -0.02 0.12 0.17 11 1 -0.03 -0.09 -0.06 0.13 -0.16 -0.11 -0.02 0.12 -0.17 12 1 -0.07 0.08 0.00 -0.18 0.18 0.00 -0.05 -0.06 -0.00 13 1 -0.00 -0.05 0.00 0.25 0.30 0.00 0.01 -0.00 -0.00 14 6 -0.00 -0.02 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 15 1 0.18 0.12 0.29 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 16 1 0.08 -0.06 -0.21 -0.01 0.01 0.05 -0.00 -0.01 -0.00 17 1 -0.14 0.33 0.07 -0.02 -0.03 0.01 0.00 0.00 0.00 18 6 -0.00 -0.02 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 19 1 -0.14 0.33 -0.07 -0.02 -0.03 -0.01 0.00 0.00 -0.00 20 1 0.08 -0.06 0.21 -0.01 0.01 -0.05 -0.00 -0.01 0.00 21 1 0.18 0.12 -0.29 -0.00 -0.01 0.02 -0.00 0.00 0.00 22 1 0.28 0.08 0.21 0.00 -0.02 -0.00 0.01 0.00 -0.01 23 1 0.28 0.08 -0.21 0.00 -0.02 0.00 0.01 0.00 0.01 24 1 -0.20 0.11 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 52 53 54 A' A' A" Frequencies -- 3030.2875 3034.7415 3038.3843 Red. masses -- 1.0438 1.0350 1.0380 Frc consts -- 5.6471 5.6160 5.6460 IR Inten -- 89.8742 45.2480 51.9317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.03 -0.03 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 -0.02 0.11 -0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.02 0.11 0.16 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 0.10 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 0.03 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.08 0.37 0.53 -0.00 0.02 0.03 -0.00 0.00 0.00 11 1 -0.08 0.37 -0.53 -0.00 0.02 -0.03 0.00 -0.00 0.00 12 1 -0.16 -0.17 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.03 0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.03 15 1 0.03 -0.03 -0.00 -0.07 0.08 0.00 0.18 -0.21 -0.01 16 1 0.03 0.05 0.00 -0.10 -0.17 -0.00 0.26 0.45 0.01 17 1 -0.03 -0.00 -0.04 0.09 0.01 0.13 -0.23 -0.02 -0.32 18 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 0.02 0.03 19 1 -0.03 -0.00 0.04 0.09 0.01 -0.13 0.23 0.02 -0.32 20 1 0.03 0.05 -0.00 -0.10 -0.17 0.00 -0.26 -0.45 0.01 21 1 0.03 -0.03 0.00 -0.07 0.08 -0.00 -0.18 0.21 -0.01 22 1 0.00 0.00 -0.00 -0.31 -0.02 0.45 -0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.31 -0.02 -0.45 0.00 -0.00 0.00 24 1 0.00 0.00 0.00 0.27 0.42 -0.00 -0.00 -0.00 0.00 55 56 57 A' A" A" Frequencies -- 3045.4430 3064.0302 3068.2477 Red. masses -- 1.0390 1.1000 1.0993 Frc consts -- 5.6779 6.0844 6.0975 IR Inten -- 44.5181 22.8764 61.3856 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 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 -0.09 0.00 -0.00 -0.03 6 1 0.00 -0.02 0.03 0.06 -0.41 0.54 0.02 -0.12 0.15 7 1 0.00 -0.02 -0.03 -0.06 0.41 0.54 -0.02 0.12 0.15 8 1 -0.02 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 9 6 -0.00 0.01 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.09 10 1 0.01 -0.04 -0.06 0.02 -0.12 -0.15 -0.09 0.40 0.53 11 1 0.01 -0.04 0.06 -0.02 0.12 -0.15 0.09 -0.40 0.53 12 1 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 13 1 0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.02 -0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.16 -0.19 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 0.23 0.41 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 -0.21 -0.02 -0.30 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.02 -0.02 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.21 -0.02 0.30 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 1 0.23 0.41 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 1 0.16 -0.19 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 -0.14 -0.00 0.19 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.14 -0.00 -0.19 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.10 0.17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 58 59 60 A" A' A" Frequencies -- 3099.1488 3100.6609 3102.6417 Red. masses -- 1.1018 1.1012 1.1021 Frc consts -- 6.2350 6.2377 6.2506 IR Inten -- 3.4997 26.5793 91.6730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.04 0.03 0.03 0.00 -0.00 -0.00 -0.08 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 -0.01 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 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 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.00 0.00 0.00 0.07 -0.01 0.00 -0.00 0.00 -0.00 14 6 -0.03 -0.04 -0.03 -0.03 -0.03 -0.03 -0.02 -0.02 -0.02 15 1 -0.08 0.07 -0.00 -0.07 0.06 -0.00 -0.05 0.05 -0.00 16 1 0.20 0.36 -0.00 0.20 0.35 -0.01 0.10 0.18 -0.00 17 1 0.27 0.01 0.38 0.27 0.01 0.39 0.13 0.00 0.19 18 6 0.03 0.04 -0.03 -0.03 -0.03 0.03 0.02 0.02 -0.02 19 1 -0.27 -0.01 0.38 0.27 0.01 -0.39 -0.13 -0.00 0.19 20 1 -0.20 -0.36 -0.00 0.20 0.35 0.01 -0.10 -0.18 -0.00 21 1 0.08 -0.07 -0.00 -0.07 0.06 0.00 0.05 -0.05 -0.00 22 1 0.19 0.01 -0.26 -0.09 0.00 0.14 -0.37 -0.01 0.50 23 1 -0.19 -0.01 -0.26 -0.09 0.00 -0.14 0.37 0.01 0.50 24 1 0.00 0.00 0.01 -0.20 -0.32 0.00 0.00 0.00 -0.02 61 62 63 A' A' A' Frequencies -- 3108.1901 3117.2845 3123.7825 Red. masses -- 1.1018 1.0968 1.0897 Frc consts -- 6.2714 6.2795 6.2652 IR Inten -- 111.7395 13.5234 78.4921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.00 0.01 0.01 -0.00 -0.01 -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 0.01 -0.00 -0.00 0.05 -0.01 0.00 -0.07 0.02 -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 -0.06 0.05 -0.00 -0.04 0.03 0.00 6 1 0.00 -0.01 0.01 0.01 -0.12 0.18 0.01 -0.07 0.10 7 1 0.00 -0.01 -0.01 0.01 -0.12 -0.18 0.01 -0.07 -0.10 8 1 0.03 -0.01 -0.00 0.71 -0.31 -0.00 0.47 -0.21 0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.02 11 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.02 12 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 13 1 -0.12 0.03 0.00 -0.53 0.10 -0.00 0.81 -0.16 0.00 14 6 -0.02 -0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.03 0.04 0.00 16 1 0.11 0.19 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 17 1 0.13 0.01 0.19 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 18 6 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.13 0.01 -0.19 -0.01 -0.00 0.01 -0.01 -0.00 0.01 20 1 0.11 0.19 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 21 1 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.03 0.04 -0.00 22 1 0.19 -0.00 -0.28 -0.03 0.00 0.04 0.03 -0.00 -0.05 23 1 0.19 -0.00 0.28 -0.03 0.00 -0.04 0.03 -0.00 0.05 24 1 0.38 0.63 -0.00 -0.04 -0.07 -0.00 0.04 0.06 0.00 64 65 66 A" A' A' Frequencies -- 3127.9219 3128.3904 3172.9268 Red. masses -- 1.0995 1.0993 1.0923 Frc consts -- 6.3381 6.3386 6.4789 IR Inten -- 4.9806 112.5861 34.6891 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 8 1 -0.00 0.00 0.00 -0.03 0.01 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.07 -0.00 10 1 0.00 0.00 -0.00 -0.01 0.02 0.03 -0.03 0.08 0.13 11 1 -0.00 -0.00 -0.00 -0.01 0.02 -0.03 -0.03 0.08 -0.13 12 1 -0.00 -0.00 0.00 0.13 0.13 0.00 0.67 0.67 -0.00 13 1 -0.00 0.00 0.00 -0.05 0.01 0.00 -0.01 0.00 -0.00 14 6 0.04 -0.05 0.02 0.04 -0.05 0.01 -0.01 0.01 -0.00 15 1 -0.42 0.48 0.03 -0.41 0.47 0.03 0.09 -0.10 -0.00 16 1 0.07 0.10 0.00 0.08 0.12 0.00 -0.01 -0.02 -0.00 17 1 -0.15 -0.02 -0.22 -0.13 -0.02 -0.20 0.02 0.00 0.02 18 6 -0.04 0.05 0.02 0.04 -0.05 -0.01 -0.01 0.01 0.00 19 1 0.15 0.02 -0.22 -0.13 -0.02 0.20 0.02 0.00 -0.02 20 1 -0.07 -0.10 0.00 0.08 0.12 -0.00 -0.01 -0.02 0.00 21 1 0.42 -0.48 0.03 -0.41 0.47 -0.03 0.09 -0.10 0.00 22 1 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 112.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 593.218644 1454.921027 1622.357427 X 0.179196 0.983813 0.000000 Y 0.983813 -0.179196 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14601 0.05953 0.05339 Rotational constants (GHZ): 3.04229 1.24044 1.11242 Zero-point vibrational energy 581731.1 (Joules/Mol) 139.03706 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.00 179.51 247.41 272.84 302.44 (Kelvin) 339.23 368.84 422.65 442.60 467.29 506.73 541.45 608.99 639.06 727.72 811.68 1102.44 1189.92 1221.63 1346.13 1350.74 1375.78 1395.87 1397.78 1476.89 1525.21 1526.01 1600.41 1603.75 1712.80 1780.07 1815.80 1850.55 2025.59 2044.17 2045.84 2063.61 2077.67 2090.31 2150.31 2163.96 2165.18 2171.74 2172.45 2179.09 2182.81 2196.99 2201.24 2211.92 2493.88 4346.69 4359.91 4366.32 4371.56 4381.71 4408.46 4414.52 4458.98 4461.16 4464.01 4471.99 4485.08 4494.43 4500.38 4501.06 4565.13 Zero-point correction= 0.221570 (Hartree/Particle) Thermal correction to Energy= 0.232212 Thermal correction to Enthalpy= 0.233156 Thermal correction to Gibbs Free Energy= 0.186906 Sum of electronic and zero-point Energies= -314.257386 Sum of electronic and thermal Energies= -314.246744 Sum of electronic and thermal Enthalpies= -314.245800 Sum of electronic and thermal Free Energies= -314.292050 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 145.715 39.748 97.342 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.059 Rotational 0.889 2.981 28.728 Vibrational 143.938 33.787 28.555 Vibration 1 0.597 1.971 4.289 Vibration 2 0.610 1.928 3.025 Vibration 3 0.626 1.877 2.414 Vibration 4 0.633 1.854 2.231 Vibration 5 0.642 1.825 2.042 Vibration 6 0.655 1.786 1.835 Vibration 7 0.666 1.752 1.686 Vibration 8 0.689 1.685 1.452 Vibration 9 0.697 1.659 1.375 Vibration 10 0.709 1.626 1.286 Vibration 11 0.729 1.571 1.156 Vibration 12 0.747 1.521 1.054 Vibration 13 0.785 1.420 0.881 Vibration 14 0.804 1.374 0.814 Vibration 15 0.861 1.237 0.644 Vibration 16 0.920 1.109 0.516 Q Log10(Q) Ln(Q) Total Bot 0.107019D-85 -85.970540 -197.954483 Total V=0 0.879713D+16 15.944341 36.713201 Vib (Bot) 0.541384D-99 -99.266495 -228.569551 Vib (Bot) 1 0.315864D+01 0.499500 1.150141 Vib (Bot) 2 0.163610D+01 0.213809 0.492314 Vib (Bot) 3 0.117121D+01 0.068635 0.158038 Vib (Bot) 4 0.105553D+01 0.023473 0.054048 Vib (Bot) 5 0.944786D+00 -0.024666 -0.056797 Vib (Bot) 6 0.833228D+00 -0.079236 -0.182448 Vib (Bot) 7 0.759019D+00 -0.119747 -0.275728 Vib (Bot) 8 0.649649D+00 -0.187321 -0.431323 Vib (Bot) 9 0.615544D+00 -0.210741 -0.485250 Vib (Bot) 10 0.577132D+00 -0.238725 -0.549685 Vib (Bot) 11 0.523106D+00 -0.281410 -0.647970 Vib (Bot) 12 0.481676D+00 -0.317245 -0.730483 Vib (Bot) 13 0.413806D+00 -0.383203 -0.882358 Vib (Bot) 14 0.387904D+00 -0.411276 -0.946998 Vib (Bot) 15 0.323266D+00 -0.490441 -1.129281 Vib (Bot) 16 0.274385D+00 -0.561639 -1.293222 Vib (V=0) 0.445027D+03 2.648386 6.098134 Vib (V=0) 1 0.369797D+01 0.567963 1.307783 Vib (V=0) 2 0.221079D+01 0.344548 0.793351 Vib (V=0) 3 0.177347D+01 0.248825 0.572940 Vib (V=0) 4 0.166797D+01 0.222188 0.511607 Vib (V=0) 5 0.156893D+01 0.195605 0.450397 Vib (V=0) 6 0.147174D+01 0.167830 0.386442 Vib (V=0) 7 0.140891D+01 0.148882 0.342814 Vib (V=0) 8 0.131978D+01 0.120503 0.277467 Vib (V=0) 9 0.129303D+01 0.111608 0.256987 Vib (V=0) 10 0.126360D+01 0.101609 0.233963 Vib (V=0) 11 0.122363D+01 0.087650 0.201822 Vib (V=0) 12 0.119427D+01 0.077103 0.177536 Vib (V=0) 13 0.114903D+01 0.060330 0.138915 Vib (V=0) 14 0.113283D+01 0.054163 0.124716 Vib (V=0) 15 0.109540D+01 0.039573 0.091119 Vib (V=0) 16 0.107034D+01 0.029522 0.067976 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.466669D+08 7.669009 17.658545 Rotational 0.423590D+06 5.626946 12.956522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002608 -0.000000000 0.000062341 2 6 0.000108594 0.000000000 -0.000028506 3 6 -0.000102388 -0.000000000 0.000018701 4 6 0.000061157 -0.000000000 -0.000001667 5 6 -0.000027214 -0.000000000 0.000007071 6 1 -0.000001791 -0.000002101 -0.000008714 7 1 -0.000001791 0.000002101 -0.000008714 8 1 0.000007944 -0.000000000 0.000006680 9 6 0.000008217 0.000000000 -0.000009962 10 1 -0.000012888 0.000001682 -0.000003152 11 1 -0.000012888 -0.000001682 -0.000003152 12 1 -0.000006492 0.000000000 -0.000000542 13 1 0.000005237 0.000000000 -0.000007299 14 6 -0.000022359 -0.000023937 -0.000003885 15 1 -0.000000006 0.000003840 -0.000000524 16 1 0.000010016 0.000003386 0.000007398 17 1 -0.000003149 -0.000001414 0.000000756 18 6 -0.000022359 0.000023937 -0.000003885 19 1 -0.000003149 0.000001414 0.000000756 20 1 0.000010016 -0.000003386 0.000007398 21 1 -0.000000006 -0.000003840 -0.000000524 22 1 -0.000003655 -0.000002858 -0.000010771 23 1 -0.000003655 0.000002858 -0.000010771 24 1 0.000010001 0.000000000 -0.000009033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108594 RMS 0.000022301 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077973 RMS 0.000012294 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 --- 0.00095 0.00206 0.00277 0.00303 0.00383 Eigenvalues --- 0.00593 0.01447 0.02059 0.03623 0.04629 Eigenvalues --- 0.04642 0.04710 0.04744 0.04758 0.04837 Eigenvalues --- 0.04864 0.05113 0.05284 0.05779 0.05912 Eigenvalues --- 0.06075 0.06212 0.11840 0.12197 0.12204 Eigenvalues --- 0.12335 0.12510 0.12773 0.13336 0.13419 Eigenvalues --- 0.13691 0.14418 0.14663 0.14682 0.14800 Eigenvalues --- 0.14920 0.14975 0.15535 0.17361 0.17858 Eigenvalues --- 0.17893 0.21744 0.26207 0.26681 0.26756 Eigenvalues --- 0.28617 0.31120 0.31725 0.32691 0.32811 Eigenvalues --- 0.33011 0.33301 0.33394 0.33417 0.33585 Eigenvalues --- 0.33716 0.33799 0.33808 0.34297 0.34453 Eigenvalues --- 0.34543 0.34800 0.34822 0.35066 0.40806 Eigenvalues --- 0.62328 Angle between quadratic step and forces= 61.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019224 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.09D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91995 -0.00003 0.00000 -0.00016 -0.00016 2.91979 R2 2.07294 -0.00000 0.00000 0.00001 0.00001 2.07295 R3 2.07294 -0.00000 0.00000 0.00001 0.00001 2.07295 R4 2.07188 -0.00000 0.00000 -0.00001 -0.00001 2.07188 R5 2.89657 -0.00008 0.00000 -0.00032 -0.00032 2.89625 R6 2.92237 0.00002 0.00000 0.00014 0.00014 2.92252 R7 2.92237 0.00002 0.00000 0.00014 0.00014 2.92252 R8 2.54012 -0.00002 0.00000 -0.00001 -0.00001 2.54011 R9 2.06292 0.00001 0.00000 0.00004 0.00004 2.06296 R10 2.86046 -0.00002 0.00000 -0.00013 -0.00013 2.86034 R11 2.85541 -0.00001 0.00000 -0.00000 -0.00000 2.85541 R12 2.07749 -0.00001 0.00000 -0.00002 -0.00002 2.07747 R13 2.07749 -0.00001 0.00000 -0.00002 -0.00002 2.07747 R14 2.06852 -0.00000 0.00000 0.00001 0.00001 2.06853 R15 2.07699 -0.00001 0.00000 -0.00002 -0.00002 2.07698 R16 2.07699 -0.00001 0.00000 -0.00002 -0.00002 2.07698 R17 2.05952 0.00001 0.00000 0.00001 0.00001 2.05953 R18 2.06743 0.00000 0.00000 -0.00001 -0.00001 2.06742 R19 2.07427 -0.00001 0.00000 -0.00004 -0.00004 2.07423 R20 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 R21 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 R22 2.07427 -0.00001 0.00000 -0.00004 -0.00004 2.07423 R23 2.06743 0.00000 0.00000 -0.00001 -0.00001 2.06742 A1 1.93867 0.00001 0.00000 0.00011 0.00011 1.93877 A2 1.93867 0.00001 0.00000 0.00011 0.00011 1.93877 A3 1.93435 0.00001 0.00000 0.00008 0.00008 1.93443 A4 1.88184 -0.00001 0.00000 -0.00007 -0.00007 1.88177 A5 1.88404 -0.00001 0.00000 -0.00012 -0.00012 1.88392 A6 1.88404 -0.00001 0.00000 -0.00012 -0.00012 1.88392 A7 1.87824 0.00000 0.00000 0.00008 0.00008 1.87832 A8 1.88225 0.00000 0.00000 -0.00003 -0.00003 1.88222 A9 1.88225 0.00000 0.00000 -0.00003 -0.00003 1.88222 A10 1.94830 0.00000 0.00000 0.00006 0.00006 1.94837 A11 1.94830 0.00000 0.00000 0.00006 0.00006 1.94837 A12 1.92154 -0.00001 0.00000 -0.00016 -0.00016 1.92139 A13 2.28941 -0.00000 0.00000 0.00013 0.00013 2.28954 A14 1.98076 -0.00000 0.00000 -0.00005 -0.00005 1.98071 A15 2.01301 0.00000 0.00000 -0.00008 -0.00008 2.01293 A16 2.09408 0.00002 0.00000 0.00011 0.00011 2.09419 A17 2.21075 -0.00006 0.00000 -0.00027 -0.00027 2.21048 A18 1.97836 0.00003 0.00000 0.00016 0.00016 1.97852 A19 1.93796 -0.00000 0.00000 0.00001 0.00001 1.93797 A20 1.93796 -0.00000 0.00000 0.00001 0.00001 1.93797 A21 1.95601 0.00001 0.00000 0.00006 0.00006 1.95607 A22 1.85429 0.00000 0.00000 0.00006 0.00006 1.85435 A23 1.88682 -0.00001 0.00000 -0.00007 -0.00007 1.88675 A24 1.88682 -0.00001 0.00000 -0.00007 -0.00007 1.88675 A25 1.92541 0.00001 0.00000 0.00009 0.00009 1.92550 A26 1.92541 0.00001 0.00000 0.00009 0.00009 1.92550 A27 1.98963 -0.00001 0.00000 -0.00007 -0.00007 1.98956 A28 1.85282 0.00000 0.00000 0.00006 0.00006 1.85289 A29 1.88241 -0.00001 0.00000 -0.00008 -0.00008 1.88233 A30 1.88241 -0.00001 0.00000 -0.00008 -0.00008 1.88233 A31 1.96054 -0.00001 0.00000 -0.00005 -0.00005 1.96049 A32 1.92573 -0.00000 0.00000 -0.00004 -0.00004 1.92569 A33 1.93256 0.00001 0.00000 0.00005 0.00005 1.93261 A34 1.87934 0.00000 0.00000 -0.00002 -0.00002 1.87933 A35 1.87988 0.00000 0.00000 0.00002 0.00002 1.87990 A36 1.88306 -0.00000 0.00000 0.00004 0.00004 1.88309 A37 1.93256 0.00001 0.00000 0.00005 0.00005 1.93261 A38 1.92573 -0.00000 0.00000 -0.00004 -0.00004 1.92569 A39 1.96054 -0.00001 0.00000 -0.00005 -0.00005 1.96049 A40 1.88306 -0.00000 0.00000 0.00004 0.00004 1.88309 A41 1.87988 0.00000 0.00000 0.00002 0.00002 1.87990 A42 1.87934 0.00000 0.00000 -0.00002 -0.00002 1.87933 D1 -1.04723 -0.00000 0.00000 -0.00003 -0.00003 -1.04726 D2 3.13171 -0.00000 0.00000 -0.00013 -0.00013 3.13158 D3 1.05701 0.00000 0.00000 0.00008 0.00008 1.05709 D4 1.04723 0.00000 0.00000 0.00003 0.00003 1.04726 D5 -1.05701 -0.00000 0.00000 -0.00008 -0.00008 -1.05709 D6 -3.13171 0.00000 0.00000 0.00013 0.00013 -3.13158 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.03735 -0.00000 0.00000 -0.00011 -0.00011 1.03725 D9 -1.03735 0.00000 0.00000 0.00011 0.00011 -1.03725 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.07949 0.00000 0.00000 0.00005 0.00005 -1.07944 D13 2.06210 0.00000 0.00000 0.00005 0.00005 2.06215 D14 1.07949 -0.00000 0.00000 -0.00005 -0.00005 1.07944 D15 -2.06210 -0.00000 0.00000 -0.00005 -0.00005 -2.06215 D16 -3.11219 0.00000 0.00000 -0.00017 -0.00017 -3.11236 D17 -1.01508 -0.00000 0.00000 -0.00025 -0.00025 -1.01533 D18 1.06845 0.00000 0.00000 -0.00020 -0.00020 1.06825 D19 1.11130 -0.00000 0.00000 -0.00029 -0.00029 1.11101 D20 -3.07477 -0.00001 0.00000 -0.00037 -0.00037 -3.07514 D21 -0.99125 -0.00000 0.00000 -0.00031 -0.00031 -0.99156 D22 -1.06274 0.00000 0.00000 -0.00030 -0.00030 -1.06304 D23 1.03438 -0.00000 0.00000 -0.00038 -0.00038 1.03400 D24 3.11791 0.00000 0.00000 -0.00033 -0.00033 3.11758 D25 -1.06845 -0.00000 0.00000 0.00020 0.00020 -1.06825 D26 1.01508 0.00000 0.00000 0.00025 0.00025 1.01533 D27 3.11219 -0.00000 0.00000 0.00017 0.00017 3.11236 D28 0.99125 0.00000 0.00000 0.00031 0.00031 0.99156 D29 3.07477 0.00001 0.00000 0.00037 0.00037 3.07514 D30 -1.11130 0.00000 0.00000 0.00029 0.00029 -1.11101 D31 -3.11791 -0.00000 0.00000 0.00033 0.00033 -3.11758 D32 -1.03438 0.00000 0.00000 0.00038 0.00038 -1.03400 D33 1.06274 -0.00000 0.00000 0.00030 0.00030 1.06304 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 2.11211 -0.00000 0.00000 -0.00004 -0.00004 2.11207 D39 -2.11211 0.00000 0.00000 0.00004 0.00004 -2.11207 D40 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D41 -1.02948 -0.00000 0.00000 -0.00004 -0.00004 -1.02952 D42 1.02948 0.00000 0.00000 0.00004 0.00004 1.02952 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 2.12082 -0.00001 0.00000 -0.00009 -0.00009 2.12073 D45 -2.12082 0.00001 0.00000 0.00009 0.00009 -2.12073 D46 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 -1.02077 -0.00001 0.00000 -0.00009 -0.00009 -1.02087 D48 1.02077 0.00001 0.00000 0.00009 0.00009 1.02087 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-4.700001D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5452 -DE/DX = 0.0 ! ! R2 R(1,22) 1.097 -DE/DX = 0.0 ! ! R3 R(1,23) 1.097 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5328 -DE/DX = -0.0001 ! ! R6 R(2,14) 1.5465 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5465 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3442 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5137 -DE/DX = 0.0 ! ! R11 R(4,9) 1.511 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0994 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0994 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0946 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0991 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0991 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0899 -DE/DX = 0.0 ! ! R18 R(14,15) 1.094 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0977 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0963 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0963 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0977 -DE/DX = 0.0 ! ! R23 R(18,21) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,22) 111.0774 -DE/DX = 0.0 ! ! A2 A(2,1,23) 111.0774 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.8303 -DE/DX = 0.0 ! ! A4 A(22,1,23) 107.8217 -DE/DX = 0.0 ! ! A5 A(22,1,24) 107.9473 -DE/DX = 0.0 ! ! A6 A(23,1,24) 107.9473 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6153 -DE/DX = 0.0 ! ! A8 A(1,2,14) 107.8451 -DE/DX = 0.0 ! ! A9 A(1,2,18) 107.8451 -DE/DX = 0.0 ! ! A10 A(3,2,14) 111.6295 -DE/DX = 0.0 ! ! A11 A(3,2,18) 111.6295 -DE/DX = 0.0 ! ! A12 A(14,2,18) 110.0964 -DE/DX = 0.0 ! ! A13 A(2,3,4) 131.1734 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.4894 -DE/DX = 0.0 ! ! A15 A(4,3,13) 115.3372 -DE/DX = 0.0 ! ! A16 A(3,4,5) 119.9819 -DE/DX = 0.0 ! ! A17 A(3,4,9) 126.6664 -DE/DX = -0.0001 ! ! A18 A(5,4,9) 113.3518 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.0369 -DE/DX = 0.0 ! ! A20 A(4,5,7) 111.0369 -DE/DX = 0.0 ! ! A21 A(4,5,8) 112.0714 -DE/DX = 0.0 ! ! A22 A(6,5,7) 106.243 -DE/DX = 0.0 ! ! A23 A(6,5,8) 108.1069 -DE/DX = 0.0 ! ! A24 A(7,5,8) 108.1069 -DE/DX = 0.0 ! ! A25 A(4,9,10) 110.318 -DE/DX = 0.0 ! ! A26 A(4,9,11) 110.318 -DE/DX = 0.0 ! ! A27 A(4,9,12) 113.9977 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.1589 -DE/DX = 0.0 ! ! A29 A(10,9,12) 107.8542 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.8542 -DE/DX = 0.0 ! ! A31 A(2,14,15) 112.3304 -DE/DX = 0.0 ! ! A32 A(2,14,16) 110.3363 -DE/DX = 0.0 ! ! A33 A(2,14,17) 110.7275 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.6784 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7093 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.8911 -DE/DX = 0.0 ! ! A37 A(2,18,19) 110.7275 -DE/DX = 0.0 ! ! A38 A(2,18,20) 110.3363 -DE/DX = 0.0 ! ! A39 A(2,18,21) 112.3304 -DE/DX = 0.0 ! ! A40 A(19,18,20) 107.8911 -DE/DX = 0.0 ! ! A41 A(19,18,21) 107.7093 -DE/DX = 0.0 ! ! A42 A(20,18,21) 107.6784 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) -60.002 -DE/DX = 0.0 ! ! D2 D(22,1,2,14) 179.4339 -DE/DX = 0.0 ! ! D3 D(22,1,2,18) 60.5621 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) 60.002 -DE/DX = 0.0 ! ! D5 D(23,1,2,14) -60.5621 -DE/DX = 0.0 ! ! D6 D(23,1,2,18) -179.4339 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(24,1,2,14) 59.4359 -DE/DX = 0.0 ! ! D9 D(24,1,2,18) -59.4359 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 0.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -61.8504 -DE/DX = 0.0 ! ! D13 D(14,2,3,13) 118.1496 -DE/DX = 0.0 ! ! D14 D(18,2,3,4) 61.8504 -DE/DX = 0.0 ! ! D15 D(18,2,3,13) -118.1496 -DE/DX = 0.0 ! ! D16 D(1,2,14,15) -178.3155 -DE/DX = 0.0 ! ! D17 D(1,2,14,16) -58.1597 -DE/DX = 0.0 ! ! D18 D(1,2,14,17) 61.2175 -DE/DX = 0.0 ! ! D19 D(3,2,14,15) 63.6726 -DE/DX = 0.0 ! ! D20 D(3,2,14,16) -176.1716 -DE/DX = 0.0 ! ! D21 D(3,2,14,17) -56.7944 -DE/DX = 0.0 ! ! D22 D(18,2,14,15) -60.8902 -DE/DX = 0.0 ! ! D23 D(18,2,14,16) 59.2656 -DE/DX = 0.0 ! ! D24 D(18,2,14,17) 178.6428 -DE/DX = 0.0 ! ! D25 D(1,2,18,19) -61.2175 -DE/DX = 0.0 ! ! D26 D(1,2,18,20) 58.1597 -DE/DX = 0.0 ! ! D27 D(1,2,18,21) 178.3155 -DE/DX = 0.0 ! ! D28 D(3,2,18,19) 56.7944 -DE/DX = 0.0 ! ! D29 D(3,2,18,20) 176.1716 -DE/DX = 0.0 ! ! D30 D(3,2,18,21) -63.6726 -DE/DX = 0.0 ! ! D31 D(14,2,18,19) -178.6428 -DE/DX = 0.0 ! ! D32 D(14,2,18,20) -59.2656 -DE/DX = 0.0 ! ! D33 D(14,2,18,21) 60.8902 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D35 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,4,5) 0.0 -DE/DX = 0.0 ! ! D37 D(13,3,4,9) 180.0 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 121.0151 -DE/DX = 0.0 ! ! D39 D(3,4,5,7) -121.0151 -DE/DX = 0.0 ! ! D40 D(3,4,5,8) 0.0 -DE/DX = 0.0 ! ! D41 D(9,4,5,6) -58.9849 -DE/DX = 0.0 ! ! D42 D(9,4,5,7) 58.9849 -DE/DX = 0.0 ! ! D43 D(9,4,5,8) 180.0 -DE/DX = 0.0 ! ! D44 D(3,4,9,10) 121.514 -DE/DX = 0.0 ! ! D45 D(3,4,9,11) -121.514 -DE/DX = 0.0 ! ! D46 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! ! D47 D(5,4,9,10) -58.486 -DE/DX = 0.0 ! ! D48 D(5,4,9,11) 58.486 -DE/DX = 0.0 ! ! D49 D(5,4,9,12) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.170195D+00 0.432591D+00 0.144297D+01 x 0.155257D-01 0.394624D-01 0.131632D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.169485D+00 0.430788D+00 0.143695D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.110809D+03 0.164203D+02 0.182700D+02 aniso 0.411495D+02 0.609772D+01 0.678463D+01 xx 0.115545D+03 0.171221D+02 0.190509D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.906229D+02 0.134289D+02 0.149417D+02 zx 0.151691D+02 0.224783D+01 0.250105D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.126260D+03 0.187098D+02 0.208175D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05093286 0.00000002 0.00132210 6 -0.28213108 0.00000002 2.90221747 6 2.36061139 0.00000002 4.08797312 6 3.10362695 0.00000002 6.51699263 6 5.89107582 0.00000002 7.15916552 1 6.39349271 1.66180200 8.30019150 1 6.39349270 -1.66180196 8.30019150 1 7.07885585 0.00000002 5.46566078 6 1.41217271 0.00000002 8.81750711 1 1.80521886 -1.66049283 10.00164542 1 1.80521886 1.66049287 10.00164542 1 -0.59985986 0.00000002 8.37780043 1 3.88530671 0.00000002 2.69838760 6 -1.78958630 -2.39527616 3.63056711 1 -2.15449263 -2.50612679 5.66251929 1 -3.62232396 -2.41667552 2.65936739 1 -0.75816704 -4.10603747 3.08125064 6 -1.78958630 2.39527621 3.63056711 1 -0.75816703 4.10603752 3.08125064 1 -3.62232396 2.41667557 2.65936739 1 -2.15449262 2.50612683 5.66251929 1 1.09672074 1.67514482 -0.62899145 1 1.09672074 -1.67514478 -0.62899145 1 -1.78885043 0.00000002 -0.95151764 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.170195D+00 0.432591D+00 0.144297D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.170195D+00 0.432591D+00 0.144297D+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 0.110809D+03 0.164203D+02 0.182700D+02 aniso 0.411495D+02 0.609772D+01 0.678463D+01 xx 0.112879D+03 0.167269D+02 0.186112D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.906229D+02 0.134289D+02 0.149417D+02 zx 0.139433D+02 0.206618D+01 0.229894D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.128927D+03 0.191050D+02 0.212572D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C8H16\ZDANOVSKAIA\27-Sep-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\2,4,4-trimethyl-2-pentene C8H16 in H2O (Product A)\\0,1\C,0.02690 39492,0.0000000113,-0.0017619899\C,-0.0085752317,0.0000000002,1.543003 2212\C,1.4413131783,-0.0000000047,2.0402879116\C,1.9501174527,-0.00000 00141,3.2844424254\C,3.450021377,-0.0000000168,3.4882894319\H,3.769861 485,0.8793877146,4.0653234739\H,3.7698614835,-0.8793877571,4.065323461 2\H,3.9941956947,-0.0000000105,2.5385238499\C,1.1698239025,-0.00000002 27,4.5783984207\H,1.434109998,-0.8786950001,5.1834310748\H,1.434109999 5,0.8786949455,5.1834310875\H,0.0883154233,-0.0000000208,4.4438132903\ H,2.1777031947,0.0000000005,1.2344148719\C,-0.7678002571,-1.2675255725 ,1.9995920246\H,-0.8620061991,-1.3261852051,3.087986695\H,-1.780482475 6,-1.278849624,1.5762704328\H,-0.250789752,-2.1728214699,1.6603282808\ C,-0.7678002549,1.2675255676,1.9995920428\H,-0.2507897483,2.172821469, 1.6603283121\H,-1.7804824733,1.278849627,1.5762704512\H,-0.8620061967, 1.3261851847,3.0879867141\H,0.5475762986,0.8864484676,-0.3844024387\H, 0.547576297,-0.8864484404,-0.3844024514\H,-0.9886048119,0.0000000152,- 0.4150682889\\Version=ES64L-G16RevC.01\State=1-A'\HF=-314.4789555\RMSD =1.617e-09\RMSF=2.230e-05\ZeroPoint=0.2215697\Thermal=0.2322118\ETot=- 314.2467437\HTot=-314.2457995\GTot=-314.2920499\Dipole=0.0155257,0.,0. 169485\DipoleDeriv=0.1274008,0.,-0.0052537,0.,0.1252806,0.,0.0413464,0 .,0.0871573,0.1214028,0.,0.089276,0.,0.2509007,0.,0.085588,0.,0.265429 6,0.158536,0.,0.0790365,0.,-0.327852,0.,-0.1556248,0.,-0.1413413,0.203 884,0.,-0.0657752,0.,-0.1363769,0.,0.0640296,0.,0.339724,0.0430078,0., 0.0608361,0.,0.1858715,0.,-0.0262076,0.,0.0610439,-0.0520894,-0.033438 9,-0.0948421,-0.0939814,-0.0941323,-0.1430591,-0.0773289,-0.1199378,-0 .0190901,-0.0520894,0.0334389,-0.0948421,0.0939814,-0.0941324,0.143059 1,-0.0773289,0.1199378,-0.0190901,-0.0411798,0.,0.0648364,0.,0.0778437 ,0.,0.1443845,0.,-0.1238314,-0.0169499,0.,0.0313736,0.,0.1634976,0.,0. 0632964,0.,0.0224545,0.0609981,0.074739,-0.0135184,0.0599842,-0.082830 3,0.1552175,-0.0330821,0.0931896,-0.090586,0.0609981,-0.074739,-0.0135 184,-0.0599842,-0.0828303,-0.1552175,-0.0330821,-0.0931896,-0.090586,- 0.1849559,0.,0.0110027,0.,0.0884433,0.,-0.0145176,0.,0.0719465,-0.1218 795,0.,0.0999706,0.,0.1344666,0.,0.1078444,0.,-0.1139481,0.0862971,-0. 0126071,-0.0460288,0.0096144,0.0723398,0.0607876,-0.0114743,0.0323626, 0.0385186,0.0708354,-0.0161576,0.0386871,0.0001064,0.03754,0.0177702,0 .0462589,0.0473686,-0.2069613,-0.2291862,-0.0405535,-0.1280245,-0.0315 329,0.0368633,-0.0118921,-0.1093945,-0.0005538,0.0341936,0.0060261,0.1 076563,0.0590249,0.0695199,-0.1649468,-0.0453889,0.0346914,-0.0756843, 0.0376811,0.0862971,0.0126071,-0.0460288,-0.0096144,0.0723398,-0.06078 76,-0.0114743,-0.0323626,0.0385186,0.0060261,-0.1076563,0.0590249,-0.0 695198,-0.1649468,0.0453889,0.0346914,0.0756843,0.0376811,-0.2291862,0 .0405535,-0.1280245,0.0315329,0.0368633,0.0118921,-0.1093945,0.0005538 ,0.0341936,0.0708354,0.0161576,0.0386871,-0.0001064,0.03754,-0.0177702 ,0.0462589,-0.0473686,-0.2069613,0.0066829,-0.1123476,0.0696765,-0.108 5763,-0.1210013,0.1015055,0.0364594,0.0635211,-0.0150669,0.0066829,0.1 123476,0.0696765,0.1085763,-0.1210013,-0.1015055,0.0364594,-0.0635211, -0.0150669,-0.1883946,0.,-0.1352527,0.,0.0702602,0.,-0.0823992,0.,-0.0 26013\Polar=115.5454832,-0.0000001,90.6229156,15.1691018,-0.0000003,12 6.2600896\Quadrupole=0.3538935,-1.1823562,0.8284627,0.,0.4574687,0.\PG =CS [SG(C6H4),X(C2H12)]\NImag=0\\0.58794131,0.,0.58120186,0.00347444,0 .,0.45831473,-0.07619745,0.,0.00233515,0.48180490,0.,-0.07567235,0.,0. ,0.45667536,0.00322236,0.,-0.16861965,-0.00279460,0.,0.47282964,-0.006 99918,0.,-0.01019904,-0.16809685,0.,-0.03219882,0.57502128,0.,-0.00096 295,0.,0.,-0.06773286,0.,0.,0.14804086,-0.03651045,0.,-0.01923232,-0.0 1444076,0.,-0.09397692,0.06024476,0.,0.80163042,-0.00506277,0.,0.00014 735,-0.00655958,0.,-0.02614369,-0.16758421,0.,-0.14642203,0.53963658,0 .,0.00008606,0.,0.,0.00004986,0.,0.,-0.05292712,0.,0.,0.18648211,-0.00 044333,0.,-0.00026179,-0.01015075,0.,-0.00375401,-0.13418951,0.,-0.460 19032,0.10565562,0.,0.78653126,0.00016556,0.,-0.00005085,0.00189643,0. ,0.00047390,-0.02050522,0.,-0.01180305,-0.20133098,0.,-0.01347669,0.48 751442,0.,0.00016755,0.,0.,0.01221221,0.,0.,0.00547400,0.,0.,-0.073822 43,0.,0.,0.53307942,-0.00109195,0.,0.00019899,0.00142363,0.,-0.0025293 6,-0.03379059,0.,-0.00822763,-0.00994010,0.,-0.08648380,-0.02850169,0. ,0.58702392,-0.00037667,0.00006015,0.00015830,0.00036445,0.00222562,-0 .00036226,-0.00353730,-0.00042148,0.00141932,-0.01130552,-0.02680453,- 0.01981707,-0.06709498,-0.05876454,-0.03479766,0.07396671,-0.00006889, -0.00000217,0.00005453,0.00025527,-0.00024910,0.00016053,0.00000036,0. 00007740,0.00081012,-0.00015851,0.00338352,0.00042096,-0.05692351,-0.2 1206330,-0.10771079,0.06296641,0.22994898,-0.00011921,-0.00000776,0.00 008695,-0.00005595,0.00102231,0.00006766,-0.00113862,-0.00060860,0.000 84479,-0.00425514,-0.00275960,-0.00478216,-0.03328024,-0.10820724,-0.1 1758576,0.04186894,0.11936412,0.12453170,-0.00037667,-0.00006015,0.000 15830,0.00036445,-0.00222562,-0.00036226,-0.00353730,0.00042148,0.0014 1932,-0.01130552,0.02680453,-0.01981707,-0.06709498,0.05876454,-0.0347 9766,0.00258963,-0.00702865,0.00537490,0.07396671,0.00006889,-0.000002 17,-0.00005453,-0.00025527,-0.00024910,-0.00016053,-0.00000036,0.00007 740,-0.00081012,0.00015851,0.00338352,-0.00042096,0.05692351,-0.212063 30,0.10771079,0.00702865,-0.02296524,0.01441228,-0.06296641,0.22994899 ,-0.00011921,0.00000776,0.00008695,-0.00005595,-0.00102231,0.00006766, -0.00113862,0.00060860,0.00084479,-0.00425514,0.00275960,-0.00478216,- 0.03328024,0.10820724,-0.11758576,0.00537490,-0.01441228,0.00971868,0. 04186894,-0.11936412,0.12453169,0.00000864,0.,-0.00000703,0.00040907,0 .,-0.00005825,0.00133445,0.,0.00227992,-0.01483989,0.,0.02980873,-0.11 159097,0.,0.11087906,0.00458573,0.00136685,-0.00856833,0.00458573,-0.0 0136685,-0.00856833,0.12237991,0.,0.00000653,0.,0.,-0.00019652,0.,0.,- 0.00044496,0.,0.,-0.00138323,0.,0.,-0.04947885,0.,0.01387225,0.0013444 4,-0.02301349,-0.01387225,0.00134444,0.02301349,0.,0.04651278,0.000151 90,0.,-0.00001595,-0.00007585,0.,0.00034703,-0.00238998,0.,0.00045059, -0.00257449,0.,0.00386672,0.11436526,0.,-0.25284871,0.00718949,0.00100 926,-0.01345760,0.00718949,-0.00100926,-0.01345760,-0.12273832,0.,0.27 349096,-0.00041411,0.,0.00007144,0.00102484,0.,-0.00033334,0.01293185, 0.,-0.00705114,-0.12469025,0.,0.05277014,-0.02364111,0.,0.03048828,0.0 0135341,0.00006216,0.00057555,0.00135341,-0.00006216,0.00057555,-0.006 50827,0.,-0.00019133,0.59233649,0.,0.00018862,0.,0.,-0.00628808,0.,0., 0.00676200,0.,0.,-0.07669032,0.,0.,0.00286778,0.,-0.00000475,0.0001994 1,0.00039001,0.00000475,0.00019941,-0.00039001,0.,0.00095905,0.,0.,0.5 3162206,0.00034836,0.,0.00008374,0.00088593,0.,0.00161573,0.01588222,0 .,-0.02844424,0.05399517,0.,-0.17063780,0.00348514,0.,0.00275909,-0.00 082715,-0.00005826,-0.00000880,-0.00082715,0.00005826,-0.00000880,-0.0 0270791,0.,0.00100526,0.03532158,0.,0.48994940,0.00010077,-0.00002981, -0.00002827,-0.00029917,-0.00029507,0.00004544,-0.00141404,0.00026817, 0.00160159,0.00468062,-0.01471265,0.00819083,0.00053890,-0.00036947,0. 00020093,-0.00002580,0.00000701,0.00010702,-0.00020296,0.00024027,0.00 004132,0.00029327,0.00007645,-0.00019308,-0.06587633,0.05051539,-0.032 96205,0.06599044,0.00005086,0.00000774,-0.00005556,-0.00011972,0.00016 982,-0.00010900,-0.00075094,-0.00020068,-0.00087861,-0.00060727,0.0032 2326,0.00005509,0.00021158,0.00033251,-0.00009559,0.00003512,-0.000095 38,0.00001132,-0.00040936,0.00009569,-0.00001476,-0.00015870,0.0002329 8,-0.00005101,0.05123548,-0.21161343,0.11156835,-0.05690396,0.22962900 ,-0.00018008,-0.00002186,0.00015662,0.00032438,0.00089721,0.00042558,0 .00423579,0.00033338,-0.00058117,-0.00721614,0.02346792,-0.02179646,-0 .00143046,-0.00024739,0.00072362,0.00005876,-0.00003377,0.00011118,0.0 0078229,-0.00031191,0.00039643,-0.00022577,-0.00049939,0.00006305,-0.0 3476107,0.11349766,-0.11872273,0.03523750,-0.12333652,0.13314990,0.000 10077,0.00002981,-0.00002827,-0.00029917,0.00029507,0.00004544,-0.0014 1404,-0.00026817,0.00160158,0.00468062,0.01471265,0.00819083,0.0005389 0,0.00036947,0.00020093,-0.00020296,-0.00024027,0.00004132,-0.00002580 ,-0.00000701,0.00010702,0.00029327,-0.00007645,-0.00019308,-0.06587633 ,-0.05051539,-0.03296205,0.00180285,0.00717985,0.00490228,0.06599044,- 0.00005086,0.00000774,0.00005556,0.00011972,0.00016982,0.00010900,0.00 075094,-0.00020068,0.00087861,0.00060727,0.00322326,-0.00005509,-0.000 21158,0.00033251,0.00009559,0.00040936,0.00009569,0.00001476,-0.000035 12,-0.00009538,-0.00001132,0.00015870,0.00023298,0.00005101,-0.0512354 7,-0.21161343,-0.11156835,-0.00717985,-0.02274500,-0.01437173,0.056903 96,0.22962899,-0.00018008,0.00002186,0.00015662,0.00032438,-0.00089721 ,0.00042558,0.00423579,-0.00033338,-0.00058117,-0.00721614,-0.02346792 ,-0.02179646,-0.00143046,0.00024739,0.00072362,0.00078229,0.00031191,0 .00039643,0.00005876,0.00003377,0.00011118,-0.00022577,0.00049939,0.00 006305,-0.03476107,-0.11349766,-0.11872273,0.00490228,0.01437173,0.010 43890,0.03523751,0.12333652,0.13314991,0.00011853,0.,0.00002435,-0.000 09480,0.,0.00059531,0.00043108,0.,-0.00050253,-0.01409493,0.,-0.004131 80,-0.00017176,0.,0.00418805,0.00028787,-0.00005168,-0.00012818,0.0002 8787,0.00005168,-0.00012818,-0.00108674,0.,-0.00007925,-0.32038776,0., -0.03542708,-0.00614658,-0.00004144,-0.00118400,-0.00614658,0.00004144 ,-0.00118400,0.34868163,0.,-0.00023327,0.,0.,0.00042135,0.,0.,-0.00021 324,0.,0.,-0.00171069,0.,0.,0.00089238,0.,0.00045537,0.00019226,0.0001 7949,-0.00045537,0.00019226,-0.00017949,0.,0.00058713,0.,0.,-0.0482013 9,0.,0.02709768,0.00121731,0.00304544,-0.02709768,0.00121731,-0.003045 44,0.,0.04766461,-0.00007947,0.,0.00001002,0.00011578,0.,-0.00049780,- 0.00079250,0.,0.00133953,0.03047074,0.,0.00816664,0.00203494,0.,-0.005 22869,-0.00016117,0.00020829,0.00003288,-0.00016117,-0.00020829,0.0000 3288,0.00182239,0.,0.00006361,-0.03910028,0.,-0.05524122,-0.01700510,- 0.00171570,-0.00281615,-0.01700510,0.00171570,-0.00281615,0.04298841,0 .,0.05971174,-0.00032410,0.,0.00209881,-0.01822259,0.,0.01808675,-0.17 557864,0.,0.13644476,0.00605977,0.,-0.00888463,0.00062551,0.,-0.003390 17,0.00000064,0.00006187,-0.00020563,0.00000064,-0.00006187,-0.0002056 3,0.00002921,0.,-0.00050130,-0.00017058,0.,-0.00218766,0.00020019,-0.0 0001573,-0.00010107,0.00020019,0.00001573,-0.00010107,-0.00000573,0.,- 0.00001378,0.19244948,0.,0.00118558,0.,0.,0.00400636,0.,0.,-0.03507271 ,0.,0.,0.00440133,0.,0.,-0.00846708,0.,-0.00113971,0.00016336,-0.00083 307,0.00113971,0.00016336,0.00083307,0.,0.00030218,0.,0.,0.01320216,0. ,0.00120349,-0.00033489,-0.00241469,-0.00120349,-0.00033489,0.00241469 ,0.,-0.00014268,0.,0.,0.02279427,-0.00345154,0.,-0.00013925,-0.0084059 6,0.,0.00504851,0.13225237,0.,-0.19704073,0.02137541,0.,-0.02561139,0. 00236860,0.,-0.00008811,-0.00025403,0.00005823,0.00028042,-0.00025403, -0.00005823,0.00028042,-0.00158155,0.,0.00030449,-0.00370849,0.,-0.002 01746,0.00031545,0.00003870,-0.00107097,0.00031545,-0.00003870,-0.0010 7097,0.00004862,0.,0.00040747,-0.13721599,0.,0.22013872,-0.00166006,-0 .00346006,0.00517095,-0.09511081,-0.03987176,0.01476673,-0.02316194,-0 .02433630,0.00583096,0.00096558,-0.00024283,0.00182932,0.00001779,0.00 188113,-0.00014224,0.00015185,-0.00007102,0.00016337,-0.00049149,0.000 08893,-0.00029164,0.00000143,-0.00004575,0.00000995,0.00014504,-0.0018 6220,-0.00061800,0.00004853,0.00022329,0.00003677,-0.00008821,-0.00001 989,-0.00018902,-0.00078299,-0.00008374,-0.00060736,-0.00249994,-0.000 05939,-0.00074542,0.54134392,-0.00228356,-0.00377062,0.00720468,-0.032 88717,-0.13599520,0.02352510,-0.00872773,-0.00069912,-0.00261190,0.001 68601,0.00048390,0.00054488,-0.00034324,-0.00001859,0.00045033,0.00031 214,0.00008002,0.00009595,0.00030129,-0.00008684,0.00016448,-0.0000065 9,0.00000713,-0.00003775,0.00066424,-0.00056723,-0.00074980,-0.0000702 1,-0.00000155,0.00019052,-0.00038353,0.00012471,0.00020540,-0.00081859 ,-0.00004356,-0.00041442,0.00153899,-0.00064466,-0.00018397,-0.0539444 0,0.49392841,0.01814235,0.03105336,-0.01861243,0.01092075,0.02081011,- 0.08439360,-0.00306614,-0.00998370,0.00338714,-0.00149775,-0.00036568, 0.00094193,0.00030225,0.00081764,-0.00046499,-0.00014464,-0.00008987,0 .00000623,-0.00045082,0.00011169,-0.00020536,0.00003124,-0.00001965,0. 00001504,-0.00030291,0.00045670,0.00040394,-0.00001601,0.00005303,-0.0 0024940,0.00061786,0.00010978,-0.00002748,-0.00027166,-0.00106552,-0.0 0115388,-0.00135769,0.00006650,-0.00016364,0.01342422,0.02475104,0.579 77009,-0.00155000,-0.00313402,0.00036723,-0.00241544,0.00046005,0.0166 4614,0.00106409,0.00071165,0.00059185,-0.00026854,-0.00002114,0.000166 73,-0.00001865,0.00000710,-0.00013952,0.00002123,-0.00000275,-0.000003 08,0.00000721,-0.00001440,0.00001513,0.00006926,-0.00000041,-0.0000189 2,-0.00079025,-0.00008900,-0.00045411,0.00009928,-0.00003373,-0.000011 16,0.00020679,-0.00000137,-0.00001647,-0.00010646,-0.00095127,-0.00096 012,0.00011742,0.00013873,-0.00008544,-0.05068051,-0.00021236,0.019728 23,0.05055545,-0.00296503,-0.00483968,0.00080699,-0.00077070,-0.000837 57,0.02748535,0.00126443,0.00068503,-0.00025285,-0.00030326,0.00005353 ,0.00025166,-0.00000066,-0.00003695,-0.00020564,-0.00001194,-0.0000053 4,-0.00001091,-0.00000390,-0.00000471,0.00000950,0.00006899,-0.0000002 9,-0.00001300,-0.00100237,-0.00004520,-0.00042281,0.00021791,-0.000028 55,0.00006069,0.00023070,-0.00002678,0.00001068,-0.00055973,-0.0008284 4,-0.00129802,0.00005946,0.00016722,-0.00000587,-0.00032405,-0.0490644 7,0.01004245,0.00329879,0.05171860,0.00171548,0.00277026,0.00073128,0. 00005396,-0.00057538,-0.00847860,-0.00063194,0.00009491,0.00029079,0.0 0051417,0.00001925,-0.00006491,-0.00001809,0.00000641,0.00011404,0.000 04011,0.00002321,0.00002448,0.00004402,-0.00000070,0.00001023,-0.00002 100,0.00000208,0.00000750,-0.00035180,-0.00144819,-0.00102674,0.000034 31,0.00009534,0.00002308,-0.00046806,-0.00007304,-0.00008526,-0.001703 29,-0.00089294,-0.00092446,0.00008493,-0.00010299,0.00000063,0.0213628 0,0.01128068,-0.31329868,-0.02168570,-0.01116955,0.34231778,0.00017072 ,0.00080150,-0.00099607,-0.01597866,0.00048647,-0.00608840,0.00001372, -0.00355189,0.00068560,-0.00016152,-0.00022152,0.00112260,0.00011489,0 .00039417,-0.00028870,-0.00013043,-0.00006846,-0.00002853,-0.00024782, 0.00005363,-0.00010293,-0.00002093,-0.00001017,0.00003258,-0.00005221, -0.00009878,0.00012570,-0.00000301,0.00007094,-0.00013092,0.00009792,- 0.00004893,-0.00017259,0.00001449,-0.00003072,-0.00002356,-0.00073803, -0.00017713,-0.00001626,-0.26662061,0.00099481,-0.09286542,0.00390448, 0.00013973,0.00095957,0.29075639,-0.00004243,0.00088274,-0.00109748,-0 .02553131,-0.00129721,-0.01068891,-0.00147362,-0.00342815,0.00206859,- 0.00039490,0.00014463,0.00046165,0.00009291,0.00043435,-0.00022953,-0. 00008062,-0.00005456,-0.00000574,-0.00021771,0.00004259,-0.00012262,0. 00000527,-0.00001432,0.00001871,-0.00007885,-0.00019415,0.00008913,-0. 00001294,0.00004762,-0.00010197,0.00009338,-0.00002750,-0.00011801,0.0 0004629,-0.00001939,-0.00000066,-0.00102144,-0.00015045,-0.00029165,0. 00170973,-0.04893163,-0.00014627,0.00085377,-0.00084262,0.00002060,0.0 0112676,0.05113281,0.00116368,0.00015454,0.00055832,0.00909013,0.00057 315,0.00242244,0.00073363,0.00142027,0.00023611,0.00023331,0.00008008, -0.00024448,-0.00002280,-0.00018516,0.00011882,-0.00000446,0.00002153, -0.00000036,0.00007536,-0.00000130,0.00001852,-0.00002962,0.00000612,0 .00001514,0.00047233,-0.00024842,-0.00011514,-0.00008127,0.00002962,-0 .00000204,-0.00024535,-0.00001666,0.00005267,-0.00044021,0.00017786,0. 00013064,0.00012534,-0.00026802,0.00012437,-0.09331229,-0.00046805,-0. 08958389,-0.03088506,0.00044600,-0.01129656,0.10263404,-0.00198107,0.0 9302192,0.00038795,0.00010391,-0.00062005,0.00713632,-0.01417092,-0.00 571740,0.00109998,-0.00034605,-0.00029781,0.00000939,0.00011478,-0.000 13053,-0.00004526,0.00001344,0.00002107,0.00004389,0.00000608,0.000010 78,0.00003470,-0.00002318,0.00001670,0.00000741,-0.00000256,-0.0000033 5,0.00000797,0.00000140,-0.00004442,-0.00000640,-0.00002303,0.00003394 ,-0.00002005,0.00001652,0.00002423,0.00001801,-0.00000233,0.00005469,0 .00014746,-0.00003989,0.00010384,-0.10978835,0.10443194,0.03977787,-0. 00147422,0.00084147,0.00026774,-0.01336933,0.02436840,0.01072618,0.116 13355,0.00088713,0.00079132,-0.00143929,0.01308976,-0.02203848,-0.0086 5479,0.00159283,0.00095884,0.00065051,-0.00035721,0.00034642,-0.000440 46,-0.00002119,-0.00005021,-0.00005009,-0.00002236,0.00000188,-0.00001 424,-0.00000412,-0.00000407,-0.00001730,0.00000761,-0.00000063,0.00000 410,0.00014547,0.00005970,-0.00000606,-0.00008546,-0.00000641,-0.00004 981,-0.00001031,-0.00000734,0.00002605,-0.00010459,-0.00004109,0.00010 243,-0.00029779,-0.00011064,-0.00002767,0.10324798,-0.22280415,-0.0674 6151,-0.00130320,0.00201019,0.00013503,-0.00027310,0.00099355,0.000850 86,-0.11213609,0.24403916,-0.00061163,0.00084513,0.00074604,-0.0051909 8,0.00786019,0.00161037,-0.00021381,-0.00018686,0.00019846,0.00011555, 0.00002689,-0.00017217,-0.00002059,0.00004028,0.00006331,0.00001488,-0 .00000251,0.00000165,-0.00000559,-0.00000912,-0.00000812,-0.00002329,- 0.00000277,0.00000315,0.00020100,-0.00028276,-0.00022639,-0.00004097,0 .00000208,-0.00001756,-0.00020798,-0.00000996,-0.00006643,-0.00011729, 0.00019146,0.00025797,-0.00002742,-0.00004673,0.00000347,0.03985856,-0 .06817782,-0.07550316,0.01647052,-0.02748357,-0.00892361,-0.00597697,0 .01206081,0.00430667,-0.04524309,0.07317163,0.07728046,-0.00166006,0.0 0346006,0.00517095,-0.09511081,0.03987176,0.01476673,-0.02316194,0.024 33630,0.00583096,0.00096558,0.00024283,0.00182932,0.00001779,-0.001881 13,-0.00014224,-0.00049149,-0.00008893,-0.00029164,0.00015185,0.000071 02,0.00016337,0.00000143,0.00004575,0.00000995,0.00014504,0.00186220,- 0.00061800,-0.00008821,0.00001989,-0.00018902,0.00004853,-0.00022329,0 .00003677,-0.00078299,0.00008374,-0.00060736,-0.00249994,0.00005939,-0 .00074542,0.00829510,-0.01129223,-0.00495574,0.00026333,0.00017444,-0. 00003579,0.00038980,-0.00081817,-0.00021229,-0.00128562,-0.00452141,0. 00083589,0.54134392,0.00228356,-0.00377062,-0.00720468,0.03288717,-0.1 3599520,-0.02352510,0.00872773,-0.00069912,0.00261190,-0.00168601,0.00 048390,-0.00054488,0.00034324,-0.00001859,-0.00045033,-0.00030129,-0.0 0008684,-0.00016448,-0.00031214,0.00008002,-0.00009595,0.00000659,0.00 000713,0.00003775,-0.00066425,-0.00056723,0.00074980,0.00038353,0.0001 2471,-0.00020540,0.00007021,-0.00000155,-0.00019052,0.00081859,-0.0000 4356,0.00041442,-0.00153899,-0.00064466,0.00018397,0.01129223,-0.03311 059,-0.00845558,0.00093478,0.00192582,-0.00061997,0.00113540,0.0012892 0,-0.00037579,-0.00242002,-0.00376749,0.00154353,0.05394440,0.49392841 ,0.01814235,-0.03105336,-0.01861243,0.01092075,-0.02081011,-0.08439360 ,-0.00306614,0.00998370,0.00338714,-0.00149775,0.00036568,0.00094193,0 .00030225,-0.00081764,-0.00046499,-0.00045082,-0.00011169,-0.00020536, -0.00014464,0.00008987,0.00000623,0.00003124,0.00001965,0.00001504,-0. 00030291,-0.00045670,0.00040394,0.00061786,-0.00010978,-0.00002748,-0. 00001601,-0.00005303,-0.00024940,-0.00027166,0.00106552,-0.00115388,-0 .00135769,-0.00006650,-0.00016364,-0.00495574,0.00845558,0.00356602,-0 .00044909,0.00073220,0.00029671,-0.00012912,-0.00056223,0.00004691,0.0 0108928,0.00275777,-0.00030956,0.01342422,-0.02475104,0.57977009,0.000 38795,-0.00010391,-0.00062005,0.00713632,0.01417092,-0.00571740,0.0010 9998,0.00034605,-0.00029781,0.00000939,-0.00011478,-0.00013053,-0.0000 4526,-0.00001344,0.00002107,0.00003470,0.00002318,0.00001670,0.0000438 9,-0.00000608,0.00001078,0.00000741,0.00000256,-0.00000335,0.00000797, -0.00000140,-0.00004442,-0.00002005,-0.00001652,0.00002423,-0.00000640 ,0.00002303,0.00003394,0.00001801,0.00000233,0.00005469,0.00014746,0.0 0003989,0.00010384,-0.00128562,0.00242002,0.00108928,-0.00015997,-0.00 011025,0.00004445,0.00027668,0.00020734,0.00013693,0.00077986,0.000871 96,-0.00007505,-0.10978835,-0.10443194,0.03977787,0.11613355,-0.000887 13,0.00079132,0.00143929,-0.01308976,-0.02203848,0.00865479,-0.0015928 3,0.00095884,-0.00065051,0.00035721,0.00034642,0.00044046,0.00002119,- 0.00005021,0.00005009,0.00000412,-0.00000407,0.00001730,0.00002236,0.0 0000188,0.00001424,-0.00000761,-0.00000063,-0.00000410,-0.00014547,0.0 0005970,0.00000606,0.00001031,-0.00000734,-0.00002605,0.00008546,-0.00 000641,0.00004981,0.00010459,-0.00004109,-0.00010243,0.00029779,-0.000 11064,0.00002767,0.00452141,-0.00376749,-0.00275777,0.00007572,0.00029 224,0.00013343,-0.00004193,0.00037034,-0.00015352,-0.00087196,-0.00180 340,0.00052078,-0.10324798,-0.22280415,0.06746150,0.11213609,0.2440391 6,-0.00061163,-0.00084513,0.00074604,-0.00519098,-0.00786019,0.0016103 7,-0.00021381,0.00018686,0.00019846,0.00011555,-0.00002689,-0.00017217 ,-0.00002059,-0.00004028,0.00006331,-0.00000559,0.00000912,-0.00000812 ,0.00001488,0.00000251,0.00000165,-0.00002329,0.00000277,0.00000315,0. 00020100,0.00028276,-0.00022639,-0.00020798,0.00000996,-0.00006643,-0. 00004097,-0.00000208,-0.00001756,-0.00011729,-0.00019146,0.00025797,-0 .00002742,0.00004673,0.00000347,0.00083589,-0.00154353,-0.00030956,-0. 00006789,-0.00024526,0.00020076,0.00022742,0.00017075,-0.00006353,-0.0 0007505,-0.00052078,0.00053786,0.03985856,0.06817782,-0.07550316,-0.04 524309,-0.07317163,0.07728046,0.00017072,-0.00080150,-0.00099607,-0.01 597866,-0.00048647,-0.00608840,0.00001372,0.00355189,0.00068560,-0.000 16152,0.00022152,0.00112260,0.00011489,-0.00039417,-0.00028870,-0.0002 4782,-0.00005363,-0.00010293,-0.00013043,0.00006846,-0.00002853,-0.000 02093,0.00001017,0.00003258,-0.00005221,0.00009877,0.00012570,0.000097 92,0.00004893,-0.00017259,-0.00000301,-0.00007094,-0.00013092,0.000014 49,0.00003072,-0.00002356,-0.00073803,0.00017713,-0.00001626,0.0003898 0,-0.00113540,-0.00012912,0.00002690,0.00003162,0.00001508,0.00066324, 0.00045127,-0.00001305,0.00027668,0.00004193,0.00022742,-0.26662061,-0 .00099481,-0.09286542,-0.01336933,0.00027310,-0.00597697,0.29075639,0. 00004243,0.00088274,0.00109748,0.02553131,-0.00129722,0.01068891,0.001 47362,-0.00342815,-0.00206859,0.00039490,0.00014463,-0.00046165,-0.000 09291,0.00043435,0.00022953,0.00021771,0.00004259,0.00012262,0.0000806 2,-0.00005456,0.00000574,-0.00000527,-0.00001432,-0.00001871,0.0000788 5,-0.00019415,-0.00008913,-0.00009338,-0.00002750,0.00011801,0.0000129 4,0.00004762,0.00010197,-0.00004629,-0.00001939,0.00000066,0.00102144, -0.00015045,0.00029165,0.00081817,0.00128920,0.00056223,-0.00007645,-0 .00009622,0.00003588,-0.00045127,-0.00033391,-0.00014761,-0.00020734,0 .00037034,-0.00017075,-0.00170973,-0.04893163,0.00014627,-0.02436840,0 .00099355,-0.01206081,-0.00112677,0.05113281,0.00116368,-0.00015454,0. 00055832,0.00909013,-0.00057315,0.00242244,0.00073363,-0.00142027,0.00 023611,0.00023331,-0.00008008,-0.00024448,-0.00002280,0.00018516,0.000 11882,0.00007536,0.00000130,0.00001852,-0.00000446,-0.00002153,-0.0000 0036,-0.00002962,-0.00000612,0.00001514,0.00047233,0.00024842,-0.00011 514,-0.00024535,0.00001666,0.00005267,-0.00008127,-0.00002962,-0.00000 204,-0.00044021,-0.00017786,0.00013064,0.00012534,0.00026802,0.0001243 7,-0.00021229,0.00037579,0.00004691,-0.00008524,-0.00003246,0.00000801 ,-0.00001305,0.00014761,0.00012382,0.00013693,0.00015352,-0.00006353,- 0.09331229,0.00046805,-0.08958389,0.01072617,-0.00085086,0.00430667,0. 10263404,0.00198107,0.09302192,-0.00155000,0.00313402,0.00036723,-0.00 241544,-0.00046005,0.01664614,0.00106409,-0.00071165,0.00059185,-0.000 26854,0.00002114,0.00016673,-0.00001865,-0.00000710,-0.00013952,0.0000 0721,0.00001440,0.00001513,0.00002123,0.00000275,-0.00000308,0.0000692 6,0.00000041,-0.00001892,-0.00079025,0.00008900,-0.00045411,0.00020679 ,0.00000137,-0.00001647,0.00009928,0.00003373,-0.00001116,-0.00010646, 0.00095127,-0.00096012,0.00011742,-0.00013873,-0.00008544,0.00026333,- 0.00093478,-0.00044909,0.00031611,0.00019169,-0.00021319,0.00002690,0. 00007645,-0.00008524,-0.00015997,-0.00007572,-0.00006789,-0.05068051,0 .00021236,0.01972823,-0.00147422,0.00130320,0.01647052,0.00390448,-0.0 0085377,-0.03088506,0.05055545,0.00296503,-0.00483968,-0.00080699,0.00 077070,-0.00083757,-0.02748535,-0.00126443,0.00068503,0.00025285,0.000 30326,0.00005353,-0.00025166,0.00000066,-0.00003695,0.00020564,0.00000 390,-0.00000471,-0.00000950,0.00001194,-0.00000534,0.00001091,-0.00006 899,-0.00000029,0.00001300,0.00100237,-0.00004520,0.00042281,-0.000230 70,-0.00002678,-0.00001068,-0.00021791,-0.00002855,-0.00006069,0.00055 973,-0.00082844,0.00129802,-0.00005946,0.00016722,0.00000587,-0.000174 44,0.00192582,-0.00073220,-0.00019169,-0.00040488,0.00044354,-0.000031 62,-0.00009622,0.00003246,0.00011025,0.00029224,0.00024526,0.00032405, -0.04906447,-0.01004245,-0.00084147,0.00201019,0.02748357,-0.00013973, -0.00084262,-0.00044599,-0.00329879,0.05171860,0.00171548,-0.00277026, 0.00073128,0.00005396,0.00057538,-0.00847860,-0.00063194,-0.00009491,0 .00029079,0.00051417,-0.00001925,-0.00006491,-0.00001809,-0.00000641,0 .00011404,0.00004402,0.00000070,0.00001023,0.00004011,-0.00002321,0.00 002448,-0.00002100,-0.00000208,0.00000750,-0.00035180,0.00144819,-0.00 102674,-0.00046806,0.00007304,-0.00008526,0.00003431,-0.00009534,0.000 02308,-0.00170329,0.00089294,-0.00092446,0.00008493,0.00010299,0.00000 063,-0.00003579,0.00061997,0.00029671,-0.00021319,-0.00044354,0.000354 19,0.00001508,-0.00003588,0.00000801,0.00004445,-0.00013343,0.00020076 ,0.02136280,-0.01128068,-0.31329868,0.00026774,-0.00013503,-0.00892361 ,0.00095957,-0.00002060,-0.01129656,-0.02168570,0.01116954,0.34231778, -0.10874644,-0.10068263,0.04170777,-0.00157320,-0.00005675,-0.00047551 ,0.00022569,0.00082601,-0.00050278,0.00022721,0.00007463,0.00004025,-0 .00003057,-0.00006575,0.00006162,0.00002656,0.00001342,0.00001316,0.00 004900,-0.00000582,0.00002442,-0.00000423,0.00000191,-0.00000825,0.000 00850,0.00003029,0.00001170,-0.00001146,-0.00000803,0.00002418,0.00001 024,0.00001350,0.00003641,0.00000734,-0.00000958,-0.00002534,0.0000310 8,0.00015275,-0.00013955,0.00030646,0.00039835,0.00083024,0.00042299,- 0.00037665,0.00012031,0.00044513,0.00028971,-0.00009261,0.00000176,-0. 00029400,-0.00008965,-0.00007271,-0.00043910,-0.00000885,0.00006826,0. 00033800,0.00020922,0.00000881,-0.00006703,0.00001305,0.00003284,0.000 20075,-0.00007837,0.11348739,-0.10048907,-0.22110921,0.07130364,0.0006 0660,-0.00079610,-0.00085183,-0.00069264,0.00060403,-0.00005264,0.0003 9854,0.00001810,-0.00018175,0.00000315,0.00000265,0.00005327,0.0000141 0,0.00000134,0.00000659,0.00002052,-0.00000320,0.00000243,0.00001256,- 0.00000115,-0.00000174,-0.00006482,-0.00001151,-0.00003971,0.00000517, -0.00000539,-0.00000089,0.00002980,0.00000868,-0.00000290,0.00002899,- 0.00000779,-0.00002897,0.00063278,-0.00016830,-0.00002935,0.00044389,0 .00098616,0.00108003,-0.00033791,0.00003578,0.00011261,-0.00000688,0.0 0000485,-0.00021063,0.00003730,0.00034486,-0.00018433,0.00043620,0.000 67134,-0.00065592,-0.00015625,0.00042701,-0.00002587,0.00004684,0.0000 0098,0.00002405,0.00007803,0.00023009,0.00015065,0.11154512,0.23816805 ,0.04070557,0.06987864,-0.07718843,0.01566519,0.02709218,-0.01112795,0 .00204404,-0.00004282,0.00106450,-0.00026517,-0.00009533,0.00009435,-0 .00002380,0.00001671,-0.00001751,0.00000236,0.00000314,-0.00001020,-0. 00001629,0.00000152,-0.00000292,-0.00001216,0.00000250,-0.00000569,0.0 0010742,-0.00000985,0.00007890,-0.00001461,0.00000195,-0.00000370,-0.0 0006157,-0.00000306,0.00000677,-0.00003201,0.00006629,0.00008732,-0.00 066144,0.00005357,0.00031251,-0.00060249,-0.00133160,-0.00716468,0.001 22701,0.00197595,-0.00079638,0.00012348,-0.00027972,0.00017725,-0.0002 8671,-0.00004081,0.00014817,-0.00013524,0.00155420,0.00157422,0.000002 22,-0.00089636,-0.00004512,0.00007549,-0.00015170,-0.00004378,-0.00043 359,-0.00005004,0.00021222,-0.04602580,-0.07808207,0.08493410,-0.10874 644,0.10068263,0.04170777,-0.00157320,0.00005675,-0.00047551,0.0002256 9,-0.00082601,-0.00050278,0.00022721,-0.00007463,0.00004025,-0.0000305 7,0.00006575,0.00006162,0.00004900,0.00000582,0.00002442,0.00002656,-0 .00001342,0.00001316,-0.00000423,-0.00000191,-0.00000825,0.00000850,-0 .00003029,0.00001170,0.00001024,-0.00001350,0.00003641,-0.00001146,0.0 0000803,0.00002418,0.00000734,0.00000958,-0.00002534,0.00003108,-0.000 15275,-0.00013955,-0.00007271,0.00043910,-0.00000885,0.00003284,-0.000 20075,-0.00007837,0.00000881,0.00006703,0.00001305,0.00006826,-0.00033 800,0.00020922,0.00030646,-0.00039835,0.00083024,0.00000176,0.00029400 ,-0.00008965,0.00044513,-0.00028971,-0.00009261,0.00042299,0.00037665, 0.00012031,0.00833681,-0.01328791,-0.00644694,0.11348739,0.10048907,-0 .22110921,-0.07130364,-0.00060660,-0.00079610,0.00085183,0.00069264,0. 00060403,0.00005264,-0.00039855,0.00001810,0.00018175,-0.00000315,0.00 000265,-0.00005327,-0.00002052,-0.00000320,-0.00000243,-0.00001410,0.0 0000134,-0.00000659,-0.00001256,-0.00000115,0.00000174,0.00006482,-0.0 0001151,0.00003971,-0.00002980,0.00000868,0.00000290,-0.00000517,-0.00 000539,0.00000089,-0.00002899,-0.00000779,0.00002897,-0.00063278,-0.00 016830,0.00002935,-0.00043620,0.00067134,0.00065592,-0.00007803,0.0002 3009,-0.00015065,-0.00004684,0.00000098,-0.00002405,0.00015625,0.00042 701,0.00002587,-0.00044389,0.00098616,-0.00108003,-0.00003730,0.000344 86,0.00018433,0.00000688,0.00000485,0.00021063,0.00033791,0.00003578,- 0.00011261,0.01328791,-0.02056047,-0.00885205,-0.11154512,0.23816805,0 .04070557,-0.06987864,-0.07718843,0.01566519,-0.02709218,-0.01112795,0 .00204404,0.00004282,0.00106450,-0.00026517,0.00009533,0.00009435,-0.0 0002380,-0.00001671,-0.00001751,-0.00001629,-0.00000152,-0.00000292,0. 00000236,-0.00000314,-0.00001020,-0.00001216,-0.00000250,-0.00000569,0 .00010742,0.00000985,0.00007890,-0.00006157,0.00000306,0.00000677,-0.0 0001461,-0.00000195,-0.00000370,-0.00003201,-0.00006629,0.00008732,-0. 00066144,-0.00005357,0.00031251,-0.00013524,-0.00155420,0.00157422,-0. 00043359,0.00005004,0.00021222,0.00007549,0.00015170,-0.00004378,0.000 00222,0.00089636,-0.00004512,-0.00060249,0.00133160,-0.00716468,-0.000 28671,0.00004081,0.00014817,0.00012348,0.00027972,0.00017725,0.0012270 1,-0.00197595,-0.00079638,-0.00644694,0.00885204,0.00364425,-0.0460258 0,0.07808207,0.08493410,-0.27588895,0.,-0.08941434,-0.00021097,0.,0.00 152089,0.00046503,0.,-0.00089693,0.00017180,0.,0.00023796,0.00007389,0 .,-0.00009552,-0.00006991,-0.00002653,-0.00003381,-0.00006991,0.000026 53,-0.00003381,0.00000070,0.,0.00001652,-0.00007338,0.,-0.00005910,0.0 0002422,0.00002463,-0.00007779,0.00002422,-0.00002463,-0.00007779,0.00 002709,0.,0.00000967,0.00062001,0.,-0.00003869,0.00031440,-0.00014709, 0.00065155,0.00035668,0.00011007,-0.00004972,0.00043937,0.00028366,0.0 0002028,-0.00000400,-0.00004013,-0.00002082,0.00031440,0.00014709,0.00 065155,-0.00000400,0.00004013,-0.00002082,0.00043937,-0.00028366,0.000 02028,0.00035668,-0.00011007,-0.00004972,-0.01325746,0.00069587,-0.004 93495,-0.01325746,-0.00069587,-0.00493495,0.29920816,0.,-0.04988789,0. ,0.,-0.00138762,0.,0.,0.00108229,0.,0.,0.00020772,0.,0.,-0.00012590,0. ,-0.00003314,0.00000301,0.00000029,0.00003314,0.00000301,-0.00000029,0 .,-0.00000045,0.,0.,-0.00007703,0.,-0.00001209,0.00000361,0.00001833,0 .00001209,0.00000361,-0.00001833,0.,-0.00000281,0.,0.,-0.00005268,0.,0 .00070526,0.00000903,0.00050727,-0.00003286,-0.00005678,-0.00013982,-0 .00014416,0.00004645,0.00028780,0.00004163,-0.00000162,0.00002325,-0.0 0070526,0.00000903,-0.00050727,-0.00004163,-0.00000162,-0.00002325,0.0 0014416,0.00004645,-0.00028780,0.00003286,-0.00005678,0.00013983,-0.02 516701,0.00115921,-0.01081124,0.02516701,0.00115921,0.01081124,0.,0.04 791854,-0.08725263,0.,-0.08329520,-0.03050751,0.,-0.01151495,0.0012551 5,0.,-0.00718962,-0.00182161,0.,0.00042230,0.00009192,0.,-0.00047874,- 0.00018758,-0.00003625,-0.00007051,-0.00018758,0.00003625,-0.00007051, 0.00000079,0.,0.00005484,-0.00014794,0.,0.00016142,0.00002979,0.000036 60,-0.00010847,0.00002979,-0.00003660,-0.00010847,0.00004920,0.,0.0000 4006,-0.00015082,0.,0.00002416,-0.00144200,-0.00079136,0.00112251,0.00 029574,-0.00028802,0.00030350,0.00083095,0.00047218,-0.00001183,0.0001 0848,0.00010797,-0.00002270,-0.00144200,0.00079136,0.00112251,0.000108 48,-0.00010797,-0.00002270,0.00083095,-0.00047218,-0.00001183,0.000295 74,0.00028802,0.00030350,0.01080133,-0.00123672,0.00407178,0.01080133, 0.00123672,0.00407178,0.09761005,0.,0.09120718\\-0.00000261,0.,-0.0000 6234,-0.00010859,0.,0.00002851,0.00010239,0.,-0.00001870,-0.00006116,0 .,0.00000167,0.00002721,0.,-0.00000707,0.00000179,0.00000210,0.0000087 1,0.00000179,-0.00000210,0.00000871,-0.00000794,0.,-0.00000668,-0.0000 0822,0.,0.00000996,0.00001289,-0.00000168,0.00000315,0.00001289,0.0000 0168,0.00000315,0.00000649,0.,0.00000054,-0.00000524,0.,0.00000730,0.0 0002236,0.00002394,0.00000388,0.,-0.00000384,0.00000052,-0.00001002,-0 .00000339,-0.00000740,0.00000315,0.00000141,-0.00000076,0.00002236,-0. 00002394,0.00000388,0.00000315,-0.00000141,-0.00000076,-0.00001002,0.0 0000339,-0.00000740,0.,0.00000384,0.00000052,0.00000365,0.00000286,0.0 0001077,0.00000365,-0.00000286,0.00001077,-0.00001000,0.,0.00000903\\\ @ The archive entry for this job was punched. ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 19 minutes 27.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 38.4 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 27 14:52:15 2020.