Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385204/Gau-16857.inp" -scrdir="/scratch/webmo-13362/385204/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16858. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; -------------------------- C9H12 propylbenzene gauche -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 C 13 B14 1 A13 2 D12 0 H 15 B15 13 A14 1 D13 0 H 15 B16 13 A15 1 D14 0 H 15 B17 13 A16 1 D15 0 H 13 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.51423 B2 1.34528 B3 1.34207 B4 1.34148 B5 1.34148 B6 1.34545 B7 1.10322 B8 1.10393 B9 1.10388 B10 1.10392 B11 1.10331 B12 1.53727 B13 1.11687 B14 1.53455 B15 1.11471 B16 1.11434 B17 1.11407 B18 1.1163 B19 1.11595 B20 1.11533 A1 120.46168 A2 121.00083 A3 119.99344 A4 119.62828 A5 118.39168 A6 120.01125 A7 120.03197 A8 120.18437 A9 119.95796 A10 119.79349 A11 112.25067 A12 108.98988 A13 112.73263 A14 110.94149 A15 111.11833 A16 111.53299 A17 109.92601 A18 108.84862 A19 110.64287 D1 179.89903 D2 0.02143 D3 0.00708 D4 -0.06482 D5 179.79583 D6 179.85659 D7 179.96238 D8 179.96092 D9 -179.97013 D10 -76.5221 D11 177.29324 D12 -61.76689 D13 -176.90175 D14 -57.10214 D15 63.51023 D16 60.58208 D17 45.11601 D18 160.92241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,13) 1.5373 estimate D2E/DX2 ! ! R3 R(1,20) 1.116 estimate D2E/DX2 ! ! R4 R(1,21) 1.1153 estimate D2E/DX2 ! ! R5 R(2,3) 1.3453 estimate D2E/DX2 ! ! R6 R(2,7) 1.3455 estimate D2E/DX2 ! ! R7 R(3,4) 1.3421 estimate D2E/DX2 ! ! R8 R(3,12) 1.1033 estimate D2E/DX2 ! ! R9 R(4,5) 1.3415 estimate D2E/DX2 ! ! R10 R(4,11) 1.1039 estimate D2E/DX2 ! ! R11 R(5,6) 1.3415 estimate D2E/DX2 ! ! R12 R(5,10) 1.1039 estimate D2E/DX2 ! ! R13 R(6,7) 1.3422 estimate D2E/DX2 ! ! R14 R(6,9) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.1032 estimate D2E/DX2 ! ! R16 R(13,14) 1.1169 estimate D2E/DX2 ! ! R17 R(13,15) 1.5346 estimate D2E/DX2 ! ! R18 R(13,19) 1.1163 estimate D2E/DX2 ! ! R19 R(15,16) 1.1147 estimate D2E/DX2 ! ! R20 R(15,17) 1.1143 estimate D2E/DX2 ! ! R21 R(15,18) 1.1141 estimate D2E/DX2 ! ! A1 A(2,1,13) 112.2507 estimate D2E/DX2 ! ! A2 A(2,1,20) 108.8486 estimate D2E/DX2 ! ! A3 A(2,1,21) 110.6429 estimate D2E/DX2 ! ! A4 A(13,1,20) 109.7018 estimate D2E/DX2 ! ! A5 A(13,1,21) 109.4252 estimate D2E/DX2 ! ! A6 A(20,1,21) 105.7619 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4617 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.1466 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.3917 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.0008 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.7935 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.2056 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.9934 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0486 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.958 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6283 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.1873 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.1844 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0361 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.9318 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.032 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.9496 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0113 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.0385 estimate D2E/DX2 ! ! A25 A(1,13,14) 108.9899 estimate D2E/DX2 ! ! A26 A(1,13,15) 112.7326 estimate D2E/DX2 ! ! A27 A(1,13,19) 109.926 estimate D2E/DX2 ! ! A28 A(14,13,15) 108.823 estimate D2E/DX2 ! ! A29 A(14,13,19) 106.7793 estimate D2E/DX2 ! ! A30 A(15,13,19) 109.4064 estimate D2E/DX2 ! ! A31 A(13,15,16) 110.9415 estimate D2E/DX2 ! ! A32 A(13,15,17) 111.1183 estimate D2E/DX2 ! ! A33 A(13,15,18) 111.533 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.7097 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.3241 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.037 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -76.5221 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 103.4407 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 45.116 estimate D2E/DX2 ! ! D4 D(20,1,2,7) -134.9211 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 160.9224 estimate D2E/DX2 ! ! D6 D(21,1,2,7) -19.1147 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 177.2932 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -61.7669 estimate D2E/DX2 ! ! D9 D(2,1,13,19) 60.5821 estimate D2E/DX2 ! ! D10 D(20,1,13,14) 56.144 estimate D2E/DX2 ! ! D11 D(20,1,13,15) 177.0839 estimate D2E/DX2 ! ! D12 D(20,1,13,19) -60.5671 estimate D2E/DX2 ! ! D13 D(21,1,13,14) -59.4649 estimate D2E/DX2 ! ! D14 D(21,1,13,15) 61.475 estimate D2E/DX2 ! ! D15 D(21,1,13,19) -176.176 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.899 estimate D2E/DX2 ! ! D17 D(1,2,3,12) -0.0063 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -0.0648 estimate D2E/DX2 ! ! D19 D(7,2,3,12) -179.9701 estimate D2E/DX2 ! ! D20 D(1,2,7,6) -179.8823 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -0.1678 estimate D2E/DX2 ! ! D22 D(3,2,7,6) 0.0813 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 179.7958 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 0.0214 estimate D2E/DX2 ! ! D25 D(2,3,4,11) -179.9324 estimate D2E/DX2 ! ! D26 D(12,3,4,5) 179.9273 estimate D2E/DX2 ! ! D27 D(12,3,4,11) -0.0265 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.0071 estimate D2E/DX2 ! ! D29 D(3,4,5,10) -179.9461 estimate D2E/DX2 ! ! D30 D(11,4,5,6) 179.9609 estimate D2E/DX2 ! ! D31 D(11,4,5,10) 0.0078 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.0093 estimate D2E/DX2 ! ! D33 D(4,5,6,9) -179.9019 estimate D2E/DX2 ! ! D34 D(10,5,6,7) 179.9624 estimate D2E/DX2 ! ! D35 D(10,5,6,9) 0.0512 estimate D2E/DX2 ! ! D36 D(5,6,7,2) -0.0545 estimate D2E/DX2 ! ! D37 D(5,6,7,8) -179.7717 estimate D2E/DX2 ! ! D38 D(9,6,7,2) 179.8566 estimate D2E/DX2 ! ! D39 D(9,6,7,8) 0.1394 estimate D2E/DX2 ! ! D40 D(1,13,15,16) -176.9018 estimate D2E/DX2 ! ! D41 D(1,13,15,17) -57.1021 estimate D2E/DX2 ! ! D42 D(1,13,15,18) 63.5102 estimate D2E/DX2 ! ! D43 D(14,13,15,16) -55.8667 estimate D2E/DX2 ! ! D44 D(14,13,15,17) 63.9329 estimate D2E/DX2 ! ! D45 D(14,13,15,18) -175.4547 estimate D2E/DX2 ! ! D46 D(19,13,15,16) 60.4577 estimate D2E/DX2 ! ! D47 D(19,13,15,17) -179.7427 estimate D2E/DX2 ! ! D48 D(19,13,15,18) -59.1303 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 126. 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 1.514232 3 6 0 1.159592 0.000000 2.196240 4 6 0 1.172221 0.002027 3.538251 5 6 0 0.016755 0.003660 4.219758 6 6 0 -1.146884 0.003109 3.552281 7 6 0 -1.151499 0.000747 2.210140 8 1 0 -2.117867 0.004171 1.677951 9 1 0 -2.100696 0.006084 4.108056 10 1 0 0.023408 0.006228 5.323613 11 1 0 2.132939 0.003123 4.082006 12 1 0 2.117535 -0.000105 1.648845 13 6 0 0.331613 1.383619 -0.582104 14 1 0 0.365410 1.310650 -1.696075 15 6 0 -0.693999 2.454523 -0.186962 16 1 0 -0.456302 3.431013 -0.669201 17 1 0 -1.721871 2.161900 -0.502579 18 1 0 -0.706029 2.622602 0.914288 19 1 0 1.348151 1.702787 -0.249070 20 1 0 0.745268 -0.748292 -0.360529 21 1 0 -0.986399 -0.341139 -0.393202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514232 0.000000 3 C 2.483571 1.345283 0.000000 4 C 3.727376 2.338965 1.342072 0.000000 5 C 4.219793 2.705580 2.323944 1.341475 0.000000 6 C 3.732834 2.338588 2.675572 2.319148 1.341485 7 C 2.492121 1.345451 2.311133 2.676482 2.324519 8 H 2.702017 2.124189 3.318188 3.779603 3.319246 9 H 4.614010 3.337796 3.779491 3.322150 2.120397 10 H 5.323668 3.809458 3.327374 2.123042 1.103878 11 H 4.605672 3.338099 2.122152 1.103925 2.120663 12 H 2.683774 2.121809 1.103311 2.112694 3.320073 13 C 1.537275 2.533573 3.212342 4.426369 5.006126 14 H 2.174396 3.486746 4.183138 5.455420 6.068514 15 C 2.557591 3.066004 3.891032 4.834741 5.092256 16 H 3.525322 4.092364 4.753285 5.666806 5.989361 17 H 2.809134 3.421429 4.501140 5.419329 5.475517 18 H 2.865736 2.781448 3.464388 4.156973 4.278716 19 H 2.186100 2.797540 2.985730 4.155399 4.962869 20 H 1.115951 2.151766 2.696048 3.993214 4.698424 21 H 1.115333 2.174319 3.380364 4.498192 4.733350 6 7 8 9 10 6 C 0.000000 7 C 1.342151 0.000000 8 H 2.110906 1.103224 0.000000 9 H 1.103926 2.122049 2.430167 0.000000 10 H 2.123019 3.327785 4.227991 2.447324 0.000000 11 H 3.322325 3.780400 4.883527 4.233716 2.447799 12 H 3.778823 3.316871 4.235504 4.882748 4.229578 13 C 4.602705 3.450881 3.607031 5.459976 6.072041 14 H 5.616221 4.390373 4.388348 6.439838 7.148041 15 C 4.494048 3.460696 3.392569 5.140120 6.072500 16 H 5.481637 4.532177 4.473608 6.103799 6.919039 17 H 4.629566 3.514933 3.093108 5.103824 6.452707 18 H 3.743675 2.958345 3.071262 4.357915 5.178768 19 H 4.854315 3.897808 4.314162 5.810155 5.973948 20 H 4.410774 3.281330 3.594321 5.351341 5.779261 21 H 3.963722 2.630880 2.385190 4.650112 5.815698 11 12 13 14 15 11 H 0.000000 12 H 2.433212 0.000000 13 C 5.186952 3.175113 0.000000 14 H 6.182233 3.997063 1.116870 0.000000 15 C 5.676710 4.159340 1.534553 2.169843 0.000000 16 H 6.405355 4.875505 2.195500 2.495119 1.114714 17 H 6.366970 4.903461 2.197462 2.550647 1.114344 18 H 4.995583 3.923096 2.202491 3.111783 1.114067 19 H 4.718366 2.663433 1.116302 1.792589 2.177003 20 H 4.714486 2.545680 2.182945 2.483388 3.515628 21 H 5.465919 3.731041 2.178906 2.500655 2.818468 16 17 18 19 20 16 H 0.000000 17 H 1.800021 0.000000 18 H 1.795363 1.803245 0.000000 19 H 2.533639 3.114496 2.533598 0.000000 20 H 4.359546 3.817875 3.885145 2.526595 0.000000 21 H 3.819203 2.611147 3.251446 3.106210 1.779189 21 21 H 0.000000 Stoichiometry C9H12 Framework group C1[X(C9H12)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411566 -0.401752 1.007816 2 6 0 0.001691 -0.189226 0.507378 3 6 0 0.698214 -1.210656 -0.023021 4 6 0 1.950667 -1.034006 -0.471701 5 6 0 2.526366 0.175195 -0.394495 6 6 0 1.843391 1.202437 0.132666 7 6 0 0.591350 1.017972 0.579585 8 1 0 0.043435 1.875058 1.006545 9 1 0 2.311699 2.200024 0.197170 10 1 0 3.556043 0.324301 -0.763384 11 1 0 2.507479 -1.882995 -0.905094 12 1 0 0.236922 -2.210391 -0.093982 13 6 0 -2.429309 -0.486926 -0.141165 14 1 0 -3.441320 -0.692500 0.284241 15 6 0 -2.494083 0.801189 -0.972680 16 1 0 -3.278824 0.727526 -1.760933 17 1 0 -2.737862 1.680312 -0.332775 18 1 0 -1.526613 1.005728 -1.485817 19 1 0 -2.179294 -1.346624 -0.807906 20 1 0 -1.443619 -1.341245 1.609208 21 1 0 -1.708371 0.415447 1.706429 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3902411 1.1013639 0.9944525 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2148442544 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.24D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -350.172799224 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0082 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18515 -10.18458 -10.17602 -10.17473 -10.17356 Alpha occ. eigenvalues -- -10.17301 -10.17150 -10.17086 -10.17037 -0.87636 Alpha occ. eigenvalues -- -0.79440 -0.74970 -0.74270 -0.67316 -0.60559 Alpha occ. eigenvalues -- -0.59755 -0.56485 -0.51131 -0.46734 -0.44929 Alpha occ. eigenvalues -- -0.43274 -0.43123 -0.41486 -0.39832 -0.38128 Alpha occ. eigenvalues -- -0.37373 -0.34973 -0.33684 -0.33458 -0.32468 Alpha occ. eigenvalues -- -0.31475 -0.25201 -0.24336 Alpha virt. eigenvalues -- 0.01452 0.01753 0.08452 0.10565 0.11707 Alpha virt. eigenvalues -- 0.13836 0.15372 0.15757 0.16162 0.17211 Alpha virt. eigenvalues -- 0.18224 0.18569 0.19878 0.20438 0.21000 Alpha virt. eigenvalues -- 0.23948 0.25493 0.28231 0.33419 0.34821 Alpha virt. eigenvalues -- 0.36058 0.37716 0.46037 0.50979 0.51582 Alpha virt. eigenvalues -- 0.54023 0.54689 0.55138 0.57753 0.59284 Alpha virt. eigenvalues -- 0.60534 0.60635 0.61923 0.63020 0.63249 Alpha virt. eigenvalues -- 0.63842 0.64962 0.66057 0.66839 0.69786 Alpha virt. eigenvalues -- 0.70557 0.77403 0.77887 0.78979 0.81921 Alpha virt. eigenvalues -- 0.82585 0.83498 0.84363 0.86085 0.86371 Alpha virt. eigenvalues -- 0.88264 0.89792 0.91452 0.93351 0.94760 Alpha virt. eigenvalues -- 0.95623 0.96338 0.98087 1.02100 1.02871 Alpha virt. eigenvalues -- 1.04848 1.10426 1.15081 1.18343 1.21757 Alpha virt. eigenvalues -- 1.22947 1.26809 1.32744 1.37874 1.43865 Alpha virt. eigenvalues -- 1.45309 1.46649 1.50864 1.51574 1.52555 Alpha virt. eigenvalues -- 1.53060 1.58602 1.62592 1.66866 1.79934 Alpha virt. eigenvalues -- 1.82788 1.86278 1.87775 1.92201 1.94481 Alpha virt. eigenvalues -- 1.95297 1.96625 1.99068 2.00730 2.05374 Alpha virt. eigenvalues -- 2.10199 2.14426 2.19159 2.20350 2.22254 Alpha virt. eigenvalues -- 2.23517 2.24920 2.28898 2.30228 2.33756 Alpha virt. eigenvalues -- 2.34967 2.37359 2.39615 2.43113 2.47124 Alpha virt. eigenvalues -- 2.60123 2.60822 2.61759 2.68852 2.77610 Alpha virt. eigenvalues -- 2.80306 2.82627 2.83951 2.85970 2.94002 Alpha virt. eigenvalues -- 3.13252 3.57196 4.13121 4.13725 4.14229 Alpha virt. eigenvalues -- 4.20269 4.32708 4.35413 4.42795 4.51405 Alpha virt. eigenvalues -- 4.75595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179262 0.352247 -0.069576 0.008211 0.000621 0.009243 2 C 0.352247 4.577815 0.562324 -0.014004 -0.042991 -0.017538 3 C -0.069576 0.562324 4.966252 0.538580 -0.038528 -0.062534 4 C 0.008211 -0.014004 0.538580 4.837327 0.574383 -0.025741 5 C 0.000621 -0.042991 -0.038528 0.574383 4.818904 0.576970 6 C 0.009243 -0.017538 -0.062534 -0.025741 0.576970 4.846858 7 C -0.058248 0.573770 -0.039901 -0.061571 -0.039013 0.531277 8 H -0.013192 -0.045805 0.007933 0.000603 0.005910 -0.051127 9 H -0.000242 0.004220 0.001375 0.005403 -0.045584 0.352007 10 H 0.000013 0.001215 0.005502 -0.045131 0.355168 -0.045217 11 H -0.000240 0.004082 -0.040772 0.352606 -0.045277 0.005404 12 H -0.011499 -0.050800 0.353197 -0.049319 0.005884 0.000628 13 C 0.360134 -0.042469 -0.003595 0.000055 0.000025 -0.000227 14 H -0.033446 0.005028 0.000071 0.000004 0.000000 0.000004 15 C -0.051457 -0.006157 -0.001118 -0.000018 0.000020 -0.000178 16 H 0.004563 0.000202 0.000006 -0.000002 0.000000 0.000003 17 H -0.003207 -0.001297 0.000080 -0.000001 0.000000 0.000014 18 H -0.006801 0.007049 0.000765 -0.000092 -0.000032 0.000065 19 H -0.038196 -0.007707 0.004413 -0.000153 -0.000003 0.000008 20 H 0.356193 -0.030103 -0.005893 0.000058 0.000025 -0.000295 21 H 0.359449 -0.035077 0.004710 -0.000238 0.000004 0.000269 7 8 9 10 11 12 1 C -0.058248 -0.013192 -0.000242 0.000013 -0.000240 -0.011499 2 C 0.573770 -0.045805 0.004220 0.001215 0.004082 -0.050800 3 C -0.039901 0.007933 0.001375 0.005502 -0.040772 0.353197 4 C -0.061571 0.000603 0.005403 -0.045131 0.352606 -0.049319 5 C -0.039013 0.005910 -0.045584 0.355168 -0.045277 0.005884 6 C 0.531277 -0.051127 0.352007 -0.045217 0.005404 0.000628 7 C 4.956272 0.352023 -0.040078 0.005491 0.001382 0.007590 8 H 0.352023 0.627107 -0.007478 -0.000242 0.000028 -0.000222 9 H -0.040078 -0.007478 0.617682 -0.007493 -0.000247 0.000028 10 H 0.005491 -0.000242 -0.007493 0.618872 -0.007422 -0.000244 11 H 0.001382 0.000028 -0.000247 -0.007422 0.617272 -0.007443 12 H 0.007590 -0.000222 0.000028 -0.000244 -0.007443 0.629341 13 C -0.003733 0.000254 0.000002 0.000000 0.000001 0.000710 14 H -0.000054 -0.000041 0.000000 0.000000 0.000000 -0.000127 15 C 0.000977 0.000238 -0.000002 0.000000 0.000000 0.000081 16 H 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000464 0.000676 -0.000001 0.000000 0.000000 0.000001 18 H 0.002620 -0.000024 -0.000008 0.000000 -0.000001 -0.000016 19 H 0.000208 0.000025 0.000000 0.000000 0.000004 0.002214 20 H 0.003277 0.000117 0.000004 0.000000 -0.000005 0.004283 21 H -0.004387 0.007110 -0.000010 0.000000 0.000004 0.000103 13 14 15 16 17 18 1 C 0.360134 -0.033446 -0.051457 0.004563 -0.003207 -0.006801 2 C -0.042469 0.005028 -0.006157 0.000202 -0.001297 0.007049 3 C -0.003595 0.000071 -0.001118 0.000006 0.000080 0.000765 4 C 0.000055 0.000004 -0.000018 -0.000002 -0.000001 -0.000092 5 C 0.000025 0.000000 0.000020 0.000000 0.000000 -0.000032 6 C -0.000227 0.000004 -0.000178 0.000003 0.000014 0.000065 7 C -0.003733 -0.000054 0.000977 0.000009 0.000464 0.002620 8 H 0.000254 -0.000041 0.000238 0.000000 0.000676 -0.000024 9 H 0.000002 0.000000 -0.000002 0.000000 -0.000001 -0.000008 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000001 12 H 0.000710 -0.000127 0.000081 0.000000 0.000001 -0.000016 13 C 4.984202 0.366000 0.373921 -0.028715 -0.037491 -0.033465 14 H 0.366000 0.616757 -0.039775 -0.003266 -0.003647 0.004965 15 C 0.373921 -0.039775 5.084641 0.369110 0.373607 0.375131 16 H -0.028715 -0.003266 0.369110 0.582246 -0.030254 -0.029679 17 H -0.037491 -0.003647 0.373607 -0.030254 0.586527 -0.030691 18 H -0.033465 0.004965 0.375131 -0.029679 -0.030691 0.559957 19 H 0.374335 -0.035090 -0.039317 -0.002346 0.005018 -0.004056 20 H -0.034624 -0.002975 0.005306 -0.000147 -0.000012 0.000022 21 H -0.036335 -0.003712 -0.006170 0.000022 0.004951 -0.000107 19 20 21 1 C -0.038196 0.356193 0.359449 2 C -0.007707 -0.030103 -0.035077 3 C 0.004413 -0.005893 0.004710 4 C -0.000153 0.000058 -0.000238 5 C -0.000003 0.000025 0.000004 6 C 0.000008 -0.000295 0.000269 7 C 0.000208 0.003277 -0.004387 8 H 0.000025 0.000117 0.007110 9 H 0.000000 0.000004 -0.000010 10 H 0.000000 0.000000 0.000000 11 H 0.000004 -0.000005 0.000004 12 H 0.002214 0.004283 0.000103 13 C 0.374335 -0.034624 -0.036335 14 H -0.035090 -0.002975 -0.003712 15 C -0.039317 0.005306 -0.006170 16 H -0.002346 -0.000147 0.000022 17 H 0.005018 -0.000012 0.004951 18 H -0.004056 0.000022 -0.000107 19 H 0.604433 -0.003309 0.005387 20 H -0.003309 0.606298 -0.035274 21 H 0.005387 -0.035274 0.605278 Mulliken charges: 1 1 C -0.343832 2 C 0.205995 3 C -0.183291 4 C -0.120960 5 C -0.126486 6 C -0.119891 7 C -0.188377 8 H 0.116109 9 H 0.120421 10 H 0.119488 11 H 0.120624 12 H 0.115608 13 C -0.238987 14 H 0.129304 15 C -0.438839 16 H 0.138247 17 H 0.135263 18 H 0.154396 19 H 0.134131 20 H 0.137052 21 H 0.134023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072757 2 C 0.205995 3 C -0.067683 4 C -0.000336 5 C -0.006998 6 C 0.000530 7 C -0.072267 13 C 0.024448 15 C -0.010932 Electronic spatial extent (au): = 1305.6946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1831 Y= -0.0740 Z= 0.0096 Tot= 0.1977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9022 YY= -52.3731 ZZ= -56.5491 XY= 0.5292 XZ= -1.9580 YZ= 1.3181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0393 YY= 1.5683 ZZ= -2.6076 XY= 0.5292 XZ= -1.9580 YZ= 1.3181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6724 YYY= -0.6421 ZZZ= -0.0071 XYY= 3.6830 XXY= 1.1729 XXZ= -4.7919 XZZ= -3.1394 YZZ= -0.3253 YYZ= 0.9568 XYZ= 0.9615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1200.3347 YYYY= -343.7916 ZZZZ= -218.1524 XXXY= 5.4235 XXXZ= -18.9097 YYYX= 3.5666 YYYZ= 8.0026 ZZZX= -0.1568 ZZZY= 0.2170 XXYY= -258.3330 XXZZ= -242.7163 YYZZ= -96.0556 XXYZ= 5.0783 YYXZ= -5.3018 ZZXY= -1.2076 N-N= 4.272148442544D+02 E-N=-1.664616826184D+03 KE= 3.473301940414D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001727764 -0.010814946 -0.007811879 2 6 -0.003636664 -0.004557666 -0.060522521 3 6 0.060396636 0.000329559 -0.031046737 4 6 0.060917034 0.000670726 0.033359553 5 6 -0.000280865 0.000166440 0.071862698 6 6 -0.059633626 0.000543075 0.035679191 7 6 -0.060493740 0.000189779 -0.030537075 8 1 0.008368058 -0.000604043 0.002928718 9 1 0.008128755 -0.000147739 -0.005229456 10 1 -0.000049713 -0.000196781 -0.009709048 11 1 -0.008199446 -0.000199363 -0.005142017 12 1 -0.007683972 -0.000537841 0.003272332 13 6 0.004853322 0.005564067 -0.010042612 14 1 0.001203710 0.000326967 0.011086579 15 6 -0.004029763 0.010134056 0.002050146 16 1 -0.002877623 -0.010013875 0.004652509 17 1 0.009641462 0.003080331 0.003362400 18 1 -0.000780425 -0.002302582 -0.011791204 19 1 -0.009761479 -0.003943217 -0.003579126 20 1 -0.006456080 0.008019588 0.002180342 21 1 0.008646655 0.004293462 0.004977205 ------------------------------------------------------------------- Cartesian Forces: Max 0.071862698 RMS 0.021629815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061751209 RMS 0.015048426 Search for a local minimum. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00309 0.00578 0.01897 0.02817 Eigenvalues --- 0.02831 0.02835 0.02847 0.02858 0.02859 Eigenvalues --- 0.02861 0.02863 0.03470 0.04025 0.04787 Eigenvalues --- 0.05354 0.05411 0.05486 0.08305 0.09315 Eigenvalues --- 0.12192 0.12818 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21896 0.21918 0.22000 0.22000 0.23477 Eigenvalues --- 0.25000 0.28762 0.29007 0.30929 0.31883 Eigenvalues --- 0.31942 0.31978 0.32042 0.32106 0.32144 Eigenvalues --- 0.32173 0.33252 0.33252 0.33257 0.33319 Eigenvalues --- 0.33328 0.49977 0.50219 0.56157 0.56468 Eigenvalues --- 0.56734 0.56848 RFO step: Lambda=-4.10985833D-02 EMin= 2.72876243D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05992704 RMS(Int)= 0.00033263 Iteration 2 RMS(Cart)= 0.00044006 RMS(Int)= 0.00003142 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86148 0.00493 0.00000 0.01407 0.01407 2.87556 R2 2.90503 0.00378 0.00000 0.01150 0.01150 2.91653 R3 2.10884 -0.01039 0.00000 -0.02880 -0.02880 2.08004 R4 2.10767 -0.01071 0.00000 -0.02963 -0.02963 2.07804 R5 2.54222 0.06175 0.00000 0.10259 0.10259 2.64481 R6 2.54253 0.06116 0.00000 0.10168 0.10169 2.64422 R7 2.53615 0.05986 0.00000 0.09834 0.09834 2.63449 R8 2.08496 -0.00830 0.00000 -0.02216 -0.02216 2.06279 R9 2.53502 0.06144 0.00000 0.10080 0.10079 2.63581 R10 2.08612 -0.00967 0.00000 -0.02588 -0.02588 2.06024 R11 2.53504 0.06058 0.00000 0.09942 0.09941 2.63445 R12 2.08603 -0.00971 0.00000 -0.02598 -0.02598 2.06005 R13 2.53630 0.06097 0.00000 0.10025 0.10025 2.63655 R14 2.08612 -0.00966 0.00000 -0.02585 -0.02585 2.06027 R15 2.08479 -0.00875 0.00000 -0.02336 -0.02336 2.06143 R16 2.11058 -0.01104 0.00000 -0.03067 -0.03067 2.07990 R17 2.89989 -0.00114 0.00000 -0.00343 -0.00343 2.89645 R18 2.10950 -0.01109 0.00000 -0.03075 -0.03075 2.07875 R19 2.10650 -0.01140 0.00000 -0.03148 -0.03148 2.07503 R20 2.10580 -0.01065 0.00000 -0.02939 -0.02939 2.07642 R21 2.10528 -0.01200 0.00000 -0.03307 -0.03307 2.07221 A1 1.95914 0.00794 0.00000 0.03115 0.03119 1.99034 A2 1.89977 -0.00132 0.00000 -0.00086 -0.00078 1.89899 A3 1.93108 -0.00315 0.00000 -0.01290 -0.01287 1.91821 A4 1.91466 -0.00358 0.00000 -0.01608 -0.01616 1.89850 A5 1.90983 -0.00205 0.00000 -0.00778 -0.00776 1.90207 A6 1.84589 0.00173 0.00000 0.00469 0.00458 1.85047 A7 2.10245 -0.00064 0.00000 -0.00203 -0.00204 2.10042 A8 2.11441 0.00173 0.00000 0.00612 0.00611 2.12051 A9 2.06632 -0.00109 0.00000 -0.00409 -0.00408 2.06225 A10 2.11186 0.00056 0.00000 0.00183 0.00183 2.11369 A11 2.09079 -0.00129 0.00000 -0.00595 -0.00596 2.08484 A12 2.08053 0.00073 0.00000 0.00413 0.00413 2.08466 A13 2.09428 0.00043 0.00000 0.00166 0.00165 2.09593 A14 2.09524 -0.00067 0.00000 -0.00310 -0.00310 2.09215 A15 2.09366 0.00024 0.00000 0.00144 0.00145 2.09511 A16 2.08791 -0.00073 0.00000 -0.00254 -0.00256 2.08535 A17 2.09766 0.00035 0.00000 0.00121 0.00122 2.09888 A18 2.09761 0.00038 0.00000 0.00133 0.00134 2.09895 A19 2.09503 0.00028 0.00000 0.00124 0.00123 2.09626 A20 2.09321 0.00030 0.00000 0.00157 0.00157 2.09478 A21 2.09495 -0.00058 0.00000 -0.00281 -0.00281 2.09215 A22 2.11097 0.00054 0.00000 0.00191 0.00192 2.11289 A23 2.09459 -0.00180 0.00000 -0.00856 -0.00856 2.08603 A24 2.07761 0.00126 0.00000 0.00666 0.00665 2.08427 A25 1.90223 -0.00156 0.00000 -0.00572 -0.00581 1.89642 A26 1.96756 0.00520 0.00000 0.02206 0.02204 1.98960 A27 1.91857 -0.00229 0.00000 -0.01110 -0.01117 1.90741 A28 1.89932 -0.00109 0.00000 -0.00078 -0.00079 1.89853 A29 1.86365 0.00032 0.00000 -0.00583 -0.00590 1.85775 A30 1.90950 -0.00082 0.00000 -0.00005 0.00001 1.90951 A31 1.93629 0.00031 0.00000 0.00239 0.00238 1.93868 A32 1.93938 0.00032 0.00000 0.00050 0.00050 1.93988 A33 1.94662 0.00032 0.00000 0.00180 0.00179 1.94841 A34 1.87989 -0.00042 0.00000 -0.00247 -0.00247 1.87742 A35 1.87316 0.00014 0.00000 0.00269 0.00268 1.87584 A36 1.88560 -0.00072 0.00000 -0.00516 -0.00516 1.88044 D1 -1.33556 0.00053 0.00000 0.00522 0.00515 -1.33041 D2 1.80538 0.00032 0.00000 0.00179 0.00171 1.80710 D3 0.78742 0.00029 0.00000 0.00466 0.00471 0.79213 D4 -2.35482 0.00008 0.00000 0.00123 0.00127 -2.35355 D5 2.80863 -0.00016 0.00000 0.00257 0.00260 2.81123 D6 -0.33362 -0.00037 0.00000 -0.00086 -0.00083 -0.33445 D7 3.09435 -0.00084 0.00000 -0.01286 -0.01288 3.08148 D8 -1.07804 0.00008 0.00000 -0.00344 -0.00346 -1.08150 D9 1.05736 0.00098 0.00000 0.00377 0.00368 1.06104 D10 0.97990 -0.00197 0.00000 -0.02133 -0.02124 0.95866 D11 3.09070 -0.00105 0.00000 -0.01191 -0.01182 3.07888 D12 -1.05710 -0.00015 0.00000 -0.00470 -0.00468 -1.06178 D13 -1.03786 -0.00088 0.00000 -0.01352 -0.01352 -1.05137 D14 1.07294 0.00004 0.00000 -0.00409 -0.00410 1.06884 D15 -3.07485 0.00094 0.00000 0.00312 0.00304 -3.07181 D16 3.13983 -0.00036 0.00000 -0.00552 -0.00552 3.13431 D17 -0.00011 -0.00048 0.00000 -0.00720 -0.00719 -0.00730 D18 -0.00113 -0.00017 0.00000 -0.00219 -0.00219 -0.00333 D19 -3.14107 -0.00028 0.00000 -0.00387 -0.00387 3.13825 D20 -3.13954 0.00035 0.00000 0.00527 0.00527 -3.13426 D21 -0.00293 0.00050 0.00000 0.00738 0.00738 0.00445 D22 0.00142 0.00015 0.00000 0.00191 0.00191 0.00333 D23 3.13803 0.00029 0.00000 0.00402 0.00401 -3.14114 D24 0.00037 0.00010 0.00000 0.00136 0.00137 0.00174 D25 -3.14041 -0.00011 0.00000 -0.00162 -0.00162 3.14116 D26 3.14032 0.00021 0.00000 0.00302 0.00303 -3.13983 D27 -0.00046 0.00000 0.00000 0.00004 0.00005 -0.00041 D28 0.00012 -0.00001 0.00000 -0.00020 -0.00019 -0.00007 D29 -3.14065 -0.00017 0.00000 -0.00250 -0.00250 3.14003 D30 3.14091 0.00020 0.00000 0.00278 0.00279 -3.13948 D31 0.00014 0.00003 0.00000 0.00048 0.00048 0.00062 D32 0.00016 -0.00001 0.00000 -0.00008 -0.00009 0.00008 D33 -3.13988 -0.00016 0.00000 -0.00225 -0.00226 3.14104 D34 3.14094 0.00016 0.00000 0.00222 0.00222 -3.14003 D35 0.00089 0.00000 0.00000 0.00005 0.00005 0.00094 D36 -0.00095 -0.00006 0.00000 -0.00080 -0.00080 -0.00175 D37 -3.13761 -0.00020 0.00000 -0.00285 -0.00286 -3.14047 D38 3.13909 0.00009 0.00000 0.00138 0.00138 3.14047 D39 0.00243 -0.00005 0.00000 -0.00067 -0.00068 0.00175 D40 -3.08752 -0.00003 0.00000 -0.00094 -0.00093 -3.08845 D41 -0.99662 -0.00015 0.00000 -0.00213 -0.00213 -0.99875 D42 1.10846 -0.00062 0.00000 -0.00714 -0.00713 1.10133 D43 -0.97506 0.00061 0.00000 0.00563 0.00565 -0.96940 D44 1.11584 0.00049 0.00000 0.00444 0.00446 1.12030 D45 -3.06226 0.00002 0.00000 -0.00057 -0.00055 -3.06281 D46 1.05519 -0.00007 0.00000 -0.00181 -0.00183 1.05335 D47 -3.13710 -0.00019 0.00000 -0.00300 -0.00303 -3.14013 D48 -1.03202 -0.00066 0.00000 -0.00801 -0.00804 -1.04006 Item Value Threshold Converged? Maximum Force 0.061751 0.000450 NO RMS Force 0.015048 0.000300 NO Maximum Displacement 0.185876 0.001800 NO RMS Displacement 0.060013 0.001200 NO Predicted change in Energy=-2.208075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003264 0.020436 -0.019512 2 6 0 -0.004599 -0.004000 1.501970 3 6 0 1.202563 -0.004868 2.210179 4 6 0 1.219786 -0.018406 3.604118 5 6 0 0.021676 -0.033496 4.318119 6 6 0 -1.188980 -0.034820 3.626884 7 6 0 -1.198341 -0.021224 2.231780 8 1 0 -2.152089 -0.021344 1.702305 9 1 0 -2.130697 -0.047082 4.176122 10 1 0 0.031935 -0.045573 5.408133 11 1 0 2.171805 -0.019235 4.135404 12 1 0 2.146458 0.005204 1.661987 13 6 0 0.320941 1.402203 -0.625794 14 1 0 0.359356 1.305688 -1.721519 15 6 0 -0.690034 2.495274 -0.261922 16 1 0 -0.444200 3.442309 -0.760342 17 1 0 -1.706634 2.213061 -0.568886 18 1 0 -0.707901 2.686272 0.817737 19 1 0 1.326318 1.712810 -0.305166 20 1 0 0.735272 -0.709113 -0.385419 21 1 0 -0.978025 -0.317390 -0.400237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521679 0.000000 3 C 2.534991 1.399572 0.000000 4 C 3.824664 2.432767 1.394111 0.000000 5 C 4.338038 2.816426 2.416346 1.394810 0.000000 6 C 3.834733 2.432893 2.779825 2.408930 1.394093 7 C 2.549169 1.399263 2.401057 2.780406 2.416899 8 H 2.753879 2.156884 3.392919 3.871233 3.401159 9 H 4.704665 3.416612 3.870057 3.399081 2.157094 10 H 5.428161 3.906556 3.405722 2.160139 1.090130 11 H 4.689971 3.416423 2.155488 1.090232 2.157926 12 H 2.729282 2.157021 1.091583 2.152011 3.401652 13 C 1.543363 2.571140 3.286312 4.551726 5.156847 14 H 2.163376 3.498375 4.229279 5.554815 6.195536 15 C 2.579776 3.134885 3.992983 4.991218 5.279960 16 H 3.528806 4.145883 4.839302 5.813252 6.171630 17 H 2.830351 3.478610 4.594109 5.563932 5.649504 18 H 2.881698 2.863629 3.582038 4.335340 4.492448 19 H 2.171064 2.825689 3.048391 4.276793 5.111403 20 H 1.100711 2.146353 2.729734 4.077773 4.805096 21 H 1.099653 2.159667 3.415685 4.577622 4.831447 6 7 8 9 10 6 C 0.000000 7 C 1.395201 0.000000 8 H 2.152153 1.090862 0.000000 9 H 1.090250 2.156483 2.474043 0.000000 10 H 2.159537 3.406375 4.301594 2.488942 0.000000 11 H 3.399075 3.870616 4.961455 4.302785 2.489895 12 H 3.871378 3.393087 4.298819 4.961619 4.302023 13 C 4.736050 3.535547 3.682718 5.582952 6.211913 14 H 5.727104 4.451482 4.448701 6.543128 7.263956 15 C 4.666169 3.579063 3.511291 5.313691 6.255132 16 H 5.647377 4.638705 4.580219 6.276049 7.102261 17 H 4.788050 3.618581 3.217035 5.272872 6.621844 18 H 3.940442 3.093636 3.193638 4.557886 5.392780 19 H 4.984170 3.977043 4.374534 5.927066 6.116300 20 H 4.500666 3.325926 3.628839 5.427681 5.873689 21 H 4.042530 2.657775 2.426264 4.727026 5.901785 11 12 13 14 15 11 H 0.000000 12 H 2.473668 0.000000 13 C 5.302376 3.243156 0.000000 14 H 6.272475 4.041424 1.100638 0.000000 15 C 5.818020 4.236457 1.532736 2.155634 0.000000 16 H 6.541720 4.938915 2.183020 2.476835 1.098058 17 H 6.492749 4.969683 2.184443 2.533811 1.098793 18 H 5.159398 4.006026 2.188865 3.081050 1.096568 19 H 4.840815 2.730978 1.100028 1.762618 2.163283 20 H 4.793475 2.587193 2.164972 2.446610 3.509251 21 H 5.530133 3.757556 2.166838 2.483698 2.830751 16 17 18 19 20 16 H 0.000000 17 H 1.772412 0.000000 18 H 1.769594 1.773167 0.000000 19 H 2.516562 3.085222 2.519242 0.000000 20 H 4.331977 3.812567 3.880589 2.494291 0.000000 21 H 3.814443 2.638654 3.252447 3.072580 1.757570 21 21 H 0.000000 Stoichiometry C9H12 Framework group C1[X(C9H12)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443307 -0.365779 1.014089 2 6 0 -0.016557 -0.171788 0.521891 3 6 0 0.705508 -1.252608 0.002997 4 6 0 2.010424 -1.091037 -0.460291 5 6 0 2.620074 0.162481 -0.410148 6 6 0 1.914436 1.248462 0.105811 7 6 0 0.608816 1.079114 0.567616 8 1 0 0.066638 1.936786 0.968144 9 1 0 2.382611 2.232096 0.149639 10 1 0 3.640846 0.291644 -0.770320 11 1 0 2.554543 -1.946982 -0.860163 12 1 0 0.239206 -2.238657 -0.039692 13 6 0 -2.487566 -0.484538 -0.116127 14 1 0 -3.472212 -0.683326 0.333718 15 6 0 -2.592274 0.762196 -1.001548 16 1 0 -3.384032 0.647084 -1.753612 17 1 0 -2.829068 1.653692 -0.404464 18 1 0 -1.655452 0.957735 -1.536889 19 1 0 -2.248798 -1.357710 -0.741125 20 1 0 -1.484845 -1.275818 1.631881 21 1 0 -1.726756 0.464436 1.677140 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2733390 1.0404634 0.9374059 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7731294166 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 4.67D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/385204/Gau-16858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.015814 -0.001382 0.000120 Ang= 1.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -350.193251841 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000621862 -0.001790684 0.001620244 2 6 -0.001085022 -0.000929189 -0.005161297 3 6 0.004273910 0.000464513 -0.000313200 4 6 0.002942856 0.000250279 0.001143700 5 6 -0.000340857 0.000007645 0.003646290 6 6 -0.002388157 0.000083793 0.001802034 7 6 -0.003559978 0.000431332 -0.001003833 8 1 0.001971254 -0.000328354 0.000548189 9 1 0.001703651 -0.000057927 -0.001252250 10 1 -0.000011448 -0.000044494 -0.002204632 11 1 -0.001739293 -0.000116272 -0.001150421 12 1 -0.001954339 -0.000346657 0.000848743 13 6 -0.000123628 0.002145499 -0.001363066 14 1 0.000775282 -0.001023215 0.001536382 15 6 -0.000280541 0.001476821 0.000355620 16 1 -0.000077620 -0.001299991 0.000215993 17 1 0.000816483 0.000228260 0.000286590 18 1 -0.000268390 -0.000883812 -0.000743535 19 1 -0.000926646 -0.000550302 -0.000294893 20 1 -0.000747401 0.001462713 0.000057514 21 1 0.000398022 0.000820043 0.001425828 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161297 RMS 0.001522492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003074949 RMS 0.000775894 Search for a local minimum. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-02 DEPred=-2.21D-02 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1915D-01 Trust test= 9.26D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00309 0.00578 0.01894 0.02817 Eigenvalues --- 0.02831 0.02835 0.02847 0.02858 0.02859 Eigenvalues --- 0.02861 0.02863 0.03348 0.03870 0.04758 Eigenvalues --- 0.05350 0.05399 0.05465 0.08518 0.09562 Eigenvalues --- 0.12351 0.12986 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.21938 0.21985 0.22000 0.22000 0.23479 Eigenvalues --- 0.25003 0.28767 0.29005 0.30912 0.31865 Eigenvalues --- 0.31941 0.31961 0.32042 0.32102 0.32149 Eigenvalues --- 0.32195 0.33044 0.33252 0.33255 0.33301 Eigenvalues --- 0.33324 0.50365 0.50608 0.56136 0.56591 Eigenvalues --- 0.56843 0.59384 RFO step: Lambda=-3.65822996D-04 EMin= 2.72957086D-03 Quartic linear search produced a step of 0.04176. Iteration 1 RMS(Cart)= 0.04092396 RMS(Int)= 0.00104993 Iteration 2 RMS(Cart)= 0.00127411 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87556 -0.00307 0.00059 -0.01085 -0.01026 2.86529 R2 2.91653 0.00005 0.00048 -0.00023 0.00025 2.91679 R3 2.08004 -0.00149 -0.00120 -0.00380 -0.00501 2.07504 R4 2.07804 -0.00110 -0.00124 -0.00249 -0.00373 2.07432 R5 2.64481 0.00245 0.00428 0.00075 0.00504 2.64984 R6 2.64422 0.00136 0.00425 -0.00127 0.00298 2.64721 R7 2.63449 0.00080 0.00411 -0.00222 0.00188 2.63637 R8 2.06279 -0.00212 -0.00093 -0.00581 -0.00674 2.05606 R9 2.63581 0.00167 0.00421 -0.00077 0.00343 2.63924 R10 2.06024 -0.00208 -0.00108 -0.00556 -0.00664 2.05360 R11 2.63445 0.00129 0.00415 -0.00145 0.00270 2.63715 R12 2.06005 -0.00220 -0.00108 -0.00595 -0.00703 2.05301 R13 2.63655 0.00119 0.00419 -0.00162 0.00257 2.63912 R14 2.06027 -0.00210 -0.00108 -0.00564 -0.00672 2.05355 R15 2.06143 -0.00199 -0.00098 -0.00537 -0.00634 2.05509 R16 2.07990 -0.00141 -0.00128 -0.00349 -0.00477 2.07513 R17 2.89645 -0.00045 -0.00014 -0.00148 -0.00162 2.89483 R18 2.07875 -0.00109 -0.00128 -0.00244 -0.00372 2.07503 R19 2.07503 -0.00124 -0.00131 -0.00287 -0.00419 2.07084 R20 2.07642 -0.00089 -0.00123 -0.00182 -0.00305 2.07337 R21 2.07221 -0.00088 -0.00138 -0.00166 -0.00304 2.06917 A1 1.99034 0.00054 0.00130 0.00023 0.00153 1.99187 A2 1.89899 0.00030 -0.00003 0.00388 0.00386 1.90284 A3 1.91821 -0.00078 -0.00054 -0.00737 -0.00790 1.91031 A4 1.89850 -0.00072 -0.00067 -0.00361 -0.00429 1.89421 A5 1.90207 0.00019 -0.00032 0.00082 0.00049 1.90255 A6 1.85047 0.00047 0.00019 0.00659 0.00679 1.85726 A7 2.10042 0.00024 -0.00009 0.00096 0.00086 2.10127 A8 2.12051 -0.00024 0.00026 -0.00134 -0.00109 2.11942 A9 2.06225 0.00000 -0.00017 0.00035 0.00018 2.06242 A10 2.11369 -0.00014 0.00008 -0.00052 -0.00044 2.11325 A11 2.08484 -0.00018 -0.00025 -0.00122 -0.00148 2.08336 A12 2.08466 0.00033 0.00017 0.00174 0.00191 2.08656 A13 2.09593 0.00005 0.00007 0.00017 0.00023 2.09616 A14 2.09215 -0.00019 -0.00013 -0.00106 -0.00119 2.09095 A15 2.09511 0.00014 0.00006 0.00089 0.00095 2.09605 A16 2.08535 0.00003 -0.00011 0.00001 -0.00010 2.08525 A17 2.09888 -0.00003 0.00005 -0.00009 -0.00004 2.09885 A18 2.09895 0.00000 0.00006 0.00007 0.00012 2.09908 A19 2.09626 0.00017 0.00005 0.00055 0.00061 2.09687 A20 2.09478 0.00014 0.00007 0.00112 0.00118 2.09596 A21 2.09215 -0.00031 -0.00012 -0.00168 -0.00179 2.09035 A22 2.11289 -0.00011 0.00008 -0.00056 -0.00048 2.11240 A23 2.08603 -0.00043 -0.00036 -0.00262 -0.00298 2.08305 A24 2.08427 0.00054 0.00028 0.00319 0.00346 2.08773 A25 1.89642 -0.00073 -0.00024 -0.00654 -0.00680 1.88962 A26 1.98960 0.00008 0.00092 0.00029 0.00121 1.99081 A27 1.90741 -0.00023 -0.00047 -0.00403 -0.00451 1.90290 A28 1.89853 0.00083 -0.00003 0.01023 0.01020 1.90873 A29 1.85775 -0.00012 -0.00025 -0.00277 -0.00307 1.85469 A30 1.90951 0.00016 0.00000 0.00259 0.00260 1.91210 A31 1.93868 -0.00042 0.00010 -0.00175 -0.00165 1.93703 A32 1.93988 0.00008 0.00002 -0.00075 -0.00074 1.93915 A33 1.94841 -0.00036 0.00007 -0.00223 -0.00215 1.94625 A34 1.87742 0.00015 -0.00010 0.00071 0.00061 1.87803 A35 1.87584 0.00065 0.00011 0.00646 0.00657 1.88241 A36 1.88044 -0.00005 -0.00022 -0.00213 -0.00235 1.87808 D1 -1.33041 0.00023 0.00022 0.00856 0.00877 -1.32164 D2 1.80710 0.00008 0.00007 0.00025 0.00032 1.80741 D3 0.79213 -0.00011 0.00020 0.00691 0.00712 0.79925 D4 -2.35355 -0.00026 0.00005 -0.00139 -0.00133 -2.35488 D5 2.81123 0.00019 0.00011 0.01294 0.01304 2.82427 D6 -0.33445 0.00004 -0.00003 0.00463 0.00459 -0.32986 D7 3.08148 -0.00038 -0.00054 -0.07334 -0.07386 3.00761 D8 -1.08150 0.00020 -0.00014 -0.06479 -0.06494 -1.14644 D9 1.06104 0.00029 0.00015 -0.06425 -0.06411 0.99692 D10 0.95866 -0.00061 -0.00089 -0.07583 -0.07670 0.88196 D11 3.07888 -0.00002 -0.00049 -0.06728 -0.06778 3.01110 D12 -1.06178 0.00007 -0.00020 -0.06674 -0.06695 -1.12873 D13 -1.05137 -0.00088 -0.00056 -0.08215 -0.08269 -1.13407 D14 1.06884 -0.00030 -0.00017 -0.07359 -0.07377 0.99507 D15 -3.07181 -0.00021 0.00013 -0.07306 -0.07294 3.13843 D16 3.13431 -0.00017 -0.00023 -0.00758 -0.00782 3.12650 D17 -0.00730 -0.00029 -0.00030 -0.01204 -0.01234 -0.01964 D18 -0.00333 -0.00002 -0.00009 0.00046 0.00037 -0.00296 D19 3.13825 -0.00014 -0.00016 -0.00401 -0.00416 3.13408 D20 -3.13426 0.00015 0.00022 0.00707 0.00729 -3.12697 D21 0.00445 0.00029 0.00031 0.01221 0.01250 0.01695 D22 0.00333 0.00000 0.00008 -0.00106 -0.00098 0.00235 D23 -3.14114 0.00014 0.00017 0.00408 0.00424 -3.13691 D24 0.00174 0.00002 0.00006 0.00006 0.00012 0.00186 D25 3.14116 -0.00009 -0.00007 -0.00362 -0.00368 3.13747 D26 -3.13983 0.00013 0.00013 0.00453 0.00465 -3.13518 D27 -0.00041 0.00003 0.00000 0.00085 0.00085 0.00044 D28 -0.00007 0.00001 -0.00001 0.00000 -0.00001 -0.00008 D29 3.14003 -0.00008 -0.00010 -0.00280 -0.00291 3.13712 D30 -3.13948 0.00011 0.00012 0.00369 0.00381 -3.13567 D31 0.00062 0.00003 0.00002 0.00088 0.00090 0.00152 D32 0.00008 -0.00002 0.00000 -0.00060 -0.00060 -0.00053 D33 3.14104 -0.00009 -0.00009 -0.00297 -0.00307 3.13797 D34 -3.14003 0.00006 0.00009 0.00221 0.00231 -3.13772 D35 0.00094 -0.00001 0.00000 -0.00016 -0.00017 0.00078 D36 -0.00175 0.00002 -0.00003 0.00114 0.00111 -0.00064 D37 -3.14047 -0.00012 -0.00012 -0.00398 -0.00411 3.13861 D38 3.14047 0.00009 0.00006 0.00351 0.00357 -3.13915 D39 0.00175 -0.00005 -0.00003 -0.00161 -0.00165 0.00010 D40 -3.08845 0.00006 -0.00004 -0.02894 -0.02898 -3.11743 D41 -0.99875 0.00002 -0.00009 -0.02970 -0.02979 -1.02854 D42 1.10133 -0.00023 -0.00030 -0.03445 -0.03475 1.06658 D43 -0.96940 -0.00021 0.00024 -0.02967 -0.02944 -0.99884 D44 1.12030 -0.00026 0.00019 -0.03044 -0.03025 1.09005 D45 -3.06281 -0.00051 -0.00002 -0.03518 -0.03520 -3.09802 D46 1.05335 0.00019 -0.00008 -0.02586 -0.02593 1.02742 D47 -3.14013 0.00015 -0.00013 -0.02662 -0.02674 3.11631 D48 -1.04006 -0.00010 -0.00034 -0.03137 -0.03170 -1.07175 Item Value Threshold Converged? Maximum Force 0.003075 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.222638 0.001800 NO RMS Displacement 0.040947 0.001200 NO Predicted change in Energy=-2.005378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012259 0.032440 -0.008352 2 6 0 -0.004211 -0.005694 1.507394 3 6 0 1.209049 -0.018754 2.210315 4 6 0 1.233163 -0.035738 3.605111 5 6 0 0.037176 -0.042240 4.326318 6 6 0 -1.178235 -0.031528 3.640654 7 6 0 -1.195530 -0.013811 2.244313 8 1 0 -2.147523 -0.008383 1.718624 9 1 0 -2.114775 -0.039857 4.191771 10 1 0 0.053028 -0.059657 5.412470 11 1 0 2.185319 -0.049532 4.128716 12 1 0 2.146082 -0.019881 1.657367 13 6 0 0.326528 1.414415 -0.606476 14 1 0 0.429599 1.302878 -1.694035 15 6 0 -0.712882 2.498100 -0.303320 16 1 0 -0.435530 3.449620 -0.770820 17 1 0 -1.701359 2.215721 -0.686702 18 1 0 -0.811898 2.669445 0.773606 19 1 0 1.309431 1.733847 -0.235542 20 1 0 0.712468 -0.699587 -0.388678 21 1 0 -0.996293 -0.285097 -0.376794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516247 0.000000 3 C 2.533120 1.402237 0.000000 4 C 3.822675 2.435655 1.395108 0.000000 5 C 4.335595 2.819465 2.418948 1.396627 0.000000 6 C 3.831298 2.435118 2.783013 2.411664 1.395519 7 C 2.544951 1.400842 2.404825 2.784027 2.419735 8 H 2.746538 2.153697 3.392410 3.871514 3.402076 9 H 4.697535 3.414897 3.869679 3.398952 2.156154 10 H 5.421998 3.905869 3.404682 2.158666 1.086408 11 H 4.685233 3.415743 2.152746 1.086717 2.157225 12 H 2.726865 2.155564 1.088018 2.151134 3.401659 13 C 1.543497 2.567984 3.281331 4.545592 5.151507 14 H 2.156566 3.485642 4.195021 5.524361 6.181261 15 C 2.580186 3.170155 4.043110 5.048095 5.333804 16 H 3.526703 4.161188 4.860188 5.837896 6.196560 17 H 2.842523 3.553737 4.675047 5.665700 5.766390 18 H 2.864381 2.889147 3.657154 4.417886 4.549277 19 H 2.166394 2.790964 3.010632 4.229405 5.058032 20 H 1.098062 2.142476 2.732195 4.081932 4.808255 21 H 1.097680 2.147663 3.409927 4.570364 4.821442 6 7 8 9 10 6 C 0.000000 7 C 1.396560 0.000000 8 H 2.152731 1.087506 0.000000 9 H 1.086694 2.153666 2.473563 0.000000 10 H 2.157808 3.405616 4.299948 2.487944 0.000000 11 H 3.398828 3.870710 4.958201 4.300567 2.488934 12 H 3.871001 3.392774 4.294058 4.957671 4.299216 13 C 4.732143 3.533199 3.681219 5.576561 6.202855 14 H 5.729283 4.459294 4.472942 6.551297 7.245739 15 C 4.708556 3.610136 3.525466 5.349053 6.308645 16 H 5.668430 4.654459 4.591954 6.294730 7.126486 17 H 4.904059 3.717194 3.306251 5.390551 6.742041 18 H 3.955935 3.083832 3.138107 4.552105 5.451161 19 H 4.932538 3.934314 4.336435 5.871312 6.057660 20 H 4.500731 3.323160 3.619121 5.423012 5.873474 21 H 4.029552 2.642631 2.406799 4.709876 5.887910 11 12 13 14 15 11 H 0.000000 12 H 2.471839 0.000000 13 C 5.293420 3.239286 0.000000 14 H 6.230249 3.990978 1.098111 0.000000 15 C 5.876474 4.284648 1.531878 2.160534 0.000000 16 H 6.566458 4.959663 2.179403 2.491841 1.095842 17 H 6.589833 5.029452 2.181938 2.527644 1.097181 18 H 5.256702 4.094284 2.185346 3.081894 1.094957 19 H 4.795245 2.712684 1.098057 1.756998 2.162968 20 H 4.795698 2.589122 2.159952 2.407040 3.502016 21 H 5.520668 3.752689 2.165860 2.507979 2.798555 16 17 18 19 20 16 H 0.000000 17 H 1.769719 0.000000 18 H 1.770756 1.769040 0.000000 19 H 2.505053 3.082306 2.528589 0.000000 20 H 4.322019 3.796630 3.876206 2.510262 0.000000 21 H 3.797080 2.616726 3.175963 3.067972 1.758353 21 21 H 0.000000 Stoichiometry C9H12 Framework group C1[X(C9H12)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434047 -0.368073 1.005022 2 6 0 -0.010233 -0.172762 0.521688 3 6 0 0.719031 -1.254356 0.007296 4 6 0 2.023632 -1.087213 -0.457899 5 6 0 2.626781 0.171721 -0.414727 6 6 0 1.914292 1.257331 0.096434 7 6 0 0.608388 1.083506 0.559876 8 1 0 0.061966 1.934818 0.959076 9 1 0 2.375094 2.240617 0.137832 10 1 0 3.644048 0.303877 -0.772477 11 1 0 2.571163 -1.940646 -0.848816 12 1 0 0.259990 -2.240267 -0.024989 13 6 0 -2.472301 -0.503392 -0.129042 14 1 0 -3.437100 -0.776879 0.318413 15 6 0 -2.644639 0.763616 -0.972630 16 1 0 -3.408699 0.619941 -1.744924 17 1 0 -2.956346 1.612531 -0.351351 18 1 0 -1.711209 1.043653 -1.471848 19 1 0 -2.185949 -1.341222 -0.778482 20 1 0 -1.479551 -1.270268 1.629293 21 1 0 -1.718835 0.471578 1.652158 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2855767 1.0348840 0.9293054 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4752114990 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 4.71D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/385204/Gau-16858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001328 -0.001606 -0.003117 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -350.193453037 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006684 -0.000542507 0.000965052 2 6 -0.000309539 0.000145535 -0.000756463 3 6 0.000171298 0.000106278 0.000942105 4 6 -0.000240885 -0.000032287 -0.000555248 5 6 -0.000325905 0.000011091 -0.000334887 6 6 0.000502660 -0.000007241 0.000004255 7 6 0.000196939 0.000115904 0.000383123 8 1 -0.000169052 -0.000121163 -0.000200293 9 1 -0.000263939 0.000001156 0.000135654 10 1 0.000001100 0.000022018 0.000270592 11 1 0.000244674 -0.000016527 0.000141569 12 1 0.000157295 -0.000100728 -0.000180079 13 6 -0.000219492 0.000645960 -0.000348757 14 1 -0.000014963 -0.000037345 -0.000185079 15 6 0.000200826 -0.000159719 -0.000193489 16 1 0.000047747 0.000125435 0.000063778 17 1 -0.000106996 -0.000077236 -0.000152004 18 1 0.000073855 -0.000141326 0.000326209 19 1 0.000197002 0.000047383 0.000106367 20 1 0.000077552 0.000018547 -0.000256682 21 1 -0.000213494 -0.000003227 -0.000175723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965052 RMS 0.000292637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533922 RMS 0.000151399 Search for a local minimum. Step number 3 out of a maximum of 115 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= -2.01D-04 DEPred=-2.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 8.4853D-01 7.1317D-01 Trust test= 1.00D+00 RLast= 2.38D-01 DXMaxT set to 7.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00281 0.00310 0.00577 0.01886 0.02768 Eigenvalues --- 0.02829 0.02832 0.02848 0.02858 0.02859 Eigenvalues --- 0.02861 0.02864 0.03321 0.03858 0.04756 Eigenvalues --- 0.05363 0.05405 0.05485 0.08475 0.09555 Eigenvalues --- 0.12376 0.12883 0.15818 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16062 Eigenvalues --- 0.21900 0.21998 0.22000 0.22156 0.23494 Eigenvalues --- 0.24963 0.28506 0.28951 0.30890 0.31894 Eigenvalues --- 0.31953 0.31983 0.32076 0.32100 0.32151 Eigenvalues --- 0.32408 0.33252 0.33254 0.33297 0.33324 Eigenvalues --- 0.34479 0.50356 0.50501 0.55688 0.56400 Eigenvalues --- 0.56818 0.58579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.36242941D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98377 0.01623 Iteration 1 RMS(Cart)= 0.00892140 RMS(Int)= 0.00005543 Iteration 2 RMS(Cart)= 0.00006434 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86529 -0.00015 0.00017 -0.00110 -0.00093 2.86436 R2 2.91679 0.00053 0.00000 0.00185 0.00185 2.91863 R3 2.07504 0.00013 0.00008 0.00005 0.00013 2.07517 R4 2.07432 0.00025 0.00006 0.00051 0.00057 2.07488 R5 2.64984 0.00045 -0.00008 0.00124 0.00115 2.65100 R6 2.64721 0.00008 -0.00005 0.00045 0.00040 2.64761 R7 2.63637 -0.00033 -0.00003 -0.00036 -0.00039 2.63598 R8 2.05606 0.00023 0.00011 0.00023 0.00034 2.05639 R9 2.63924 0.00010 -0.00006 0.00045 0.00040 2.63964 R10 2.05360 0.00028 0.00011 0.00040 0.00050 2.05410 R11 2.63715 -0.00029 -0.00004 -0.00027 -0.00031 2.63684 R12 2.05301 0.00027 0.00011 0.00033 0.00045 2.05346 R13 2.63912 0.00000 -0.00004 0.00025 0.00021 2.63933 R14 2.05355 0.00029 0.00011 0.00042 0.00053 2.05409 R15 2.05509 0.00024 0.00010 0.00029 0.00039 2.05548 R16 2.07513 0.00019 0.00008 0.00024 0.00032 2.07545 R17 2.89483 -0.00032 0.00003 -0.00117 -0.00115 2.89368 R18 2.07503 0.00022 0.00006 0.00042 0.00048 2.07551 R19 2.07084 0.00009 0.00007 -0.00002 0.00005 2.07089 R20 2.07337 0.00017 0.00005 0.00031 0.00036 2.07373 R21 2.06917 0.00029 0.00005 0.00066 0.00071 2.06988 A1 1.99187 -0.00030 -0.00002 -0.00127 -0.00129 1.99057 A2 1.90284 0.00030 -0.00006 0.00321 0.00315 1.90599 A3 1.91031 0.00011 0.00013 -0.00034 -0.00022 1.91009 A4 1.89421 -0.00007 0.00007 -0.00087 -0.00080 1.89341 A5 1.90255 0.00001 -0.00001 -0.00109 -0.00109 1.90146 A6 1.85726 -0.00003 -0.00011 0.00047 0.00036 1.85762 A7 2.10127 0.00027 -0.00001 0.00103 0.00101 2.10229 A8 2.11942 -0.00003 0.00002 -0.00026 -0.00024 2.11918 A9 2.06242 -0.00023 0.00000 -0.00079 -0.00079 2.06163 A10 2.11325 0.00003 0.00001 0.00017 0.00018 2.11343 A11 2.08336 -0.00009 0.00002 -0.00067 -0.00065 2.08271 A12 2.08656 0.00006 -0.00003 0.00049 0.00046 2.08703 A13 2.09616 0.00007 0.00000 0.00025 0.00025 2.09641 A14 2.09095 -0.00003 0.00002 -0.00017 -0.00015 2.09080 A15 2.09605 -0.00004 -0.00002 -0.00008 -0.00010 2.09596 A16 2.08525 0.00001 0.00000 -0.00012 -0.00012 2.08513 A17 2.09885 -0.00001 0.00000 0.00005 0.00005 2.09890 A18 2.09908 -0.00001 0.00000 0.00007 0.00007 2.09914 A19 2.09687 0.00002 -0.00001 0.00001 0.00000 2.09687 A20 2.09596 0.00000 -0.00002 0.00018 0.00016 2.09612 A21 2.09035 -0.00002 0.00003 -0.00019 -0.00016 2.09019 A22 2.11240 0.00010 0.00001 0.00048 0.00049 2.11289 A23 2.08305 -0.00014 0.00005 -0.00103 -0.00098 2.08207 A24 2.08773 0.00004 -0.00006 0.00054 0.00049 2.08822 A25 1.88962 0.00017 0.00011 0.00132 0.00143 1.89105 A26 1.99081 -0.00040 -0.00002 -0.00198 -0.00200 1.98881 A27 1.90290 0.00005 0.00007 -0.00148 -0.00141 1.90149 A28 1.90873 0.00015 -0.00017 0.00231 0.00214 1.91087 A29 1.85469 -0.00004 0.00005 0.00053 0.00058 1.85527 A30 1.91210 0.00010 -0.00004 -0.00051 -0.00056 1.91155 A31 1.93703 0.00013 0.00003 0.00092 0.00095 1.93797 A32 1.93915 -0.00007 0.00001 -0.00042 -0.00041 1.93874 A33 1.94625 -0.00030 0.00003 -0.00226 -0.00222 1.94403 A34 1.87803 0.00002 -0.00001 0.00068 0.00067 1.87870 A35 1.88241 0.00007 -0.00011 0.00075 0.00064 1.88306 A36 1.87808 0.00016 0.00004 0.00044 0.00048 1.87856 D1 -1.32164 0.00000 -0.00014 0.00020 0.00006 -1.32158 D2 1.80741 -0.00003 -0.00001 -0.00149 -0.00150 1.80592 D3 0.79925 -0.00007 -0.00012 0.00059 0.00047 0.79972 D4 -2.35488 -0.00010 0.00002 -0.00110 -0.00108 -2.35596 D5 2.82427 0.00011 -0.00021 0.00276 0.00255 2.82683 D6 -0.32986 0.00009 -0.00007 0.00107 0.00100 -0.32886 D7 3.00761 0.00010 0.00120 0.00623 0.00743 3.01504 D8 -1.14644 0.00015 0.00105 0.00883 0.00989 -1.13655 D9 0.99692 0.00003 0.00104 0.00568 0.00672 1.00364 D10 0.88196 -0.00004 0.00124 0.00359 0.00484 0.88680 D11 3.01110 0.00001 0.00110 0.00619 0.00729 3.01839 D12 -1.12873 -0.00010 0.00109 0.00304 0.00412 -1.12460 D13 -1.13407 0.00004 0.00134 0.00409 0.00543 -1.12864 D14 0.99507 0.00009 0.00120 0.00669 0.00789 1.00295 D15 3.13843 -0.00003 0.00118 0.00353 0.00472 -3.14004 D16 3.12650 -0.00004 0.00013 -0.00212 -0.00200 3.12450 D17 -0.01964 -0.00007 0.00020 -0.00359 -0.00339 -0.02303 D18 -0.00296 -0.00002 -0.00001 -0.00049 -0.00050 -0.00346 D19 3.13408 -0.00005 0.00007 -0.00196 -0.00189 3.13220 D20 -3.12697 0.00005 -0.00012 0.00246 0.00234 -3.12464 D21 0.01695 0.00008 -0.00020 0.00393 0.00372 0.02067 D22 0.00235 0.00003 0.00002 0.00082 0.00083 0.00318 D23 -3.13691 0.00006 -0.00007 0.00229 0.00222 -3.13469 D24 0.00186 -0.00001 0.00000 -0.00050 -0.00050 0.00136 D25 3.13747 0.00000 0.00006 -0.00043 -0.00037 3.13711 D26 -3.13518 0.00002 -0.00008 0.00097 0.00090 -3.13428 D27 0.00044 0.00003 -0.00001 0.00104 0.00103 0.00147 D28 -0.00008 0.00004 0.00000 0.00117 0.00117 0.00109 D29 3.13712 0.00002 0.00005 0.00052 0.00057 3.13769 D30 -3.13567 0.00003 -0.00006 0.00110 0.00104 -3.13463 D31 0.00152 0.00001 -0.00001 0.00045 0.00044 0.00196 D32 -0.00053 -0.00002 0.00001 -0.00085 -0.00084 -0.00136 D33 3.13797 -0.00003 0.00005 -0.00106 -0.00101 3.13696 D34 -3.13772 -0.00001 -0.00004 -0.00020 -0.00024 -3.13796 D35 0.00078 -0.00001 0.00000 -0.00041 -0.00041 0.00037 D36 -0.00064 -0.00001 -0.00002 -0.00015 -0.00017 -0.00081 D37 3.13861 -0.00004 0.00007 -0.00163 -0.00156 3.13705 D38 -3.13915 -0.00001 -0.00006 0.00005 0.00000 -3.13915 D39 0.00010 -0.00004 0.00003 -0.00142 -0.00140 -0.00129 D40 -3.11743 -0.00015 0.00047 -0.02070 -0.02023 -3.13766 D41 -1.02854 -0.00008 0.00048 -0.01951 -0.01903 -1.04757 D42 1.06658 -0.00013 0.00056 -0.02076 -0.02019 1.04639 D43 -0.99884 -0.00009 0.00048 -0.01865 -0.01818 -1.01702 D44 1.09005 -0.00002 0.00049 -0.01747 -0.01698 1.07307 D45 -3.09802 -0.00007 0.00057 -0.01871 -0.01814 -3.11616 D46 1.02742 0.00000 0.00042 -0.01699 -0.01657 1.01085 D47 3.11631 0.00007 0.00043 -0.01581 -0.01537 3.10094 D48 -1.07175 0.00002 0.00051 -0.01705 -0.01654 -1.08829 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.052265 0.001800 NO RMS Displacement 0.008922 0.001200 NO Predicted change in Energy=-1.080835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011687 0.028760 -0.010985 2 6 0 -0.003653 -0.007425 1.504316 3 6 0 1.209407 -0.017443 2.208850 4 6 0 1.232313 -0.030238 3.603503 5 6 0 0.035701 -0.034918 4.324097 6 6 0 -1.179063 -0.028026 3.637574 7 6 0 -1.195335 -0.014895 2.241059 8 1 0 -2.146860 -0.013894 1.714066 9 1 0 -2.116334 -0.035930 4.188007 10 1 0 0.050836 -0.048543 5.410550 11 1 0 2.184332 -0.042072 4.127959 12 1 0 2.146810 -0.020808 1.656189 13 6 0 0.325135 1.412187 -0.609384 14 1 0 0.421563 1.303807 -1.698042 15 6 0 -0.710624 2.494913 -0.293633 16 1 0 -0.427361 3.453357 -0.743163 17 1 0 -1.698547 2.222549 -0.686124 18 1 0 -0.812991 2.646911 0.786263 19 1 0 1.310748 1.728990 -0.242654 20 1 0 0.713264 -0.701945 -0.393620 21 1 0 -0.996305 -0.288631 -0.378887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515754 0.000000 3 C 2.533945 1.402848 0.000000 4 C 3.823028 2.436127 1.394899 0.000000 5 C 4.335809 2.820190 2.419124 1.396839 0.000000 6 C 3.831184 2.435735 2.783191 2.411617 1.395354 7 C 2.544529 1.401054 2.404959 2.783875 2.419690 8 H 2.745284 2.153457 3.392544 3.871569 3.402393 9 H 4.697367 3.415616 3.870136 3.399281 2.156333 10 H 5.422446 3.906830 3.405016 2.159083 1.086643 11 H 4.685976 3.416427 2.152687 1.086984 2.157576 12 H 2.727826 2.155860 1.088196 2.151378 3.402163 13 C 1.544475 2.567320 3.281497 4.544445 5.149478 14 H 2.158614 3.486437 4.198834 5.526606 6.181201 15 C 2.578820 3.161349 4.032477 5.033791 5.317939 16 H 3.526576 4.148217 4.841471 5.812353 6.169247 17 H 2.848512 3.555767 4.674894 5.662675 5.762472 18 H 2.851738 2.866380 3.634918 4.391724 4.519819 19 H 2.166400 2.791897 3.011672 4.230125 5.058886 20 H 1.098131 2.144408 2.736339 4.086269 4.812575 21 H 1.097981 2.147298 3.411026 4.570879 4.821563 6 7 8 9 10 6 C 0.000000 7 C 1.396671 0.000000 8 H 2.153303 1.087714 0.000000 9 H 1.086975 2.153901 2.474228 0.000000 10 H 2.157896 3.405840 4.300589 2.488251 0.000000 11 H 3.398985 3.870824 4.958517 4.301089 2.489355 12 H 3.871352 3.392940 4.294065 4.958299 4.299895 13 C 4.730061 3.531773 3.680066 5.574296 6.200692 14 H 5.727529 4.457562 4.469409 6.548389 7.245576 15 C 4.694575 3.599825 3.519622 5.335380 6.291795 16 H 5.645878 4.639411 4.584373 6.272495 7.096489 17 H 4.901970 3.718572 3.311129 5.388175 6.737034 18 H 3.926738 3.057423 3.117677 4.524181 5.421780 19 H 4.933805 3.935786 4.338369 5.872869 6.058524 20 H 4.503953 3.325104 3.618848 5.426003 5.878276 21 H 4.029054 2.641716 2.404102 4.709018 5.888270 11 12 13 14 15 11 H 0.000000 12 H 2.472146 0.000000 13 C 5.292816 3.241110 0.000000 14 H 6.233862 3.997743 1.098281 0.000000 15 C 5.862383 4.277334 1.531271 2.161700 0.000000 16 H 6.539632 4.945004 2.179569 2.500606 1.095870 17 H 6.586398 5.030492 2.181252 2.522485 1.097371 18 H 5.232734 4.078470 2.183507 3.082178 1.095334 19 H 4.796046 2.714111 1.098311 1.757721 2.162217 20 H 4.800432 2.592435 2.160267 2.410321 3.501050 21 H 5.521676 3.753990 2.166130 2.507266 2.799464 16 17 18 19 20 16 H 0.000000 17 H 1.770326 0.000000 18 H 1.771498 1.769807 0.000000 19 H 2.498994 3.081577 2.532097 0.000000 20 H 4.323163 3.801980 3.864766 2.507832 0.000000 21 H 3.802482 2.625560 3.163636 3.067874 1.758884 21 21 H 0.000000 Stoichiometry C9H12 Framework group C1[X(C9H12)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436466 -0.368721 1.006424 2 6 0 -0.012677 -0.174372 0.524173 3 6 0 0.716722 -1.255458 0.007248 4 6 0 2.020636 -1.087505 -0.458955 5 6 0 2.623827 0.171626 -0.415294 6 6 0 1.912221 1.256226 0.098780 7 6 0 0.606836 1.081650 0.563736 8 1 0 0.061038 1.931821 0.966769 9 1 0 2.373197 2.239682 0.141575 10 1 0 3.640758 0.304355 -0.774500 11 1 0 2.568015 -1.940683 -0.851381 12 1 0 0.257752 -2.241614 -0.024562 13 6 0 -2.473692 -0.500116 -0.130370 14 1 0 -3.442154 -0.765859 0.314246 15 6 0 -2.630816 0.765550 -0.977832 16 1 0 -3.379060 0.621284 -1.765390 17 1 0 -2.954785 1.614684 -0.362821 18 1 0 -1.686610 1.044605 -1.457790 19 1 0 -2.189885 -1.341641 -0.776571 20 1 0 -1.486716 -1.271477 1.629640 21 1 0 -1.721093 0.471560 1.653323 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2795364 1.0372887 0.9318824 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5980005208 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 4.71D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/385204/Gau-16858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000360 0.000670 0.000474 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -350.193464768 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192783 -0.000232580 0.000259400 2 6 -0.000003896 0.000029999 -0.000111637 3 6 -0.000073268 0.000010800 0.000402582 4 6 -0.000145586 -0.000011457 -0.000303522 5 6 -0.000156529 -0.000018897 -0.000236376 6 6 0.000264768 -0.000008825 -0.000036260 7 6 0.000204584 0.000005086 0.000134576 8 1 -0.000095214 -0.000039226 -0.000054455 9 1 -0.000094147 0.000007501 0.000042229 10 1 0.000009145 0.000018625 0.000103854 11 1 0.000082994 -0.000005222 0.000061709 12 1 0.000084150 -0.000029976 -0.000068773 13 6 0.000110055 0.000332719 0.000083158 14 1 -0.000040242 -0.000035333 -0.000027193 15 6 -0.000036770 -0.000064577 -0.000100048 16 1 -0.000011587 0.000076223 0.000019185 17 1 -0.000043302 0.000023530 -0.000032308 18 1 0.000048892 0.000005840 0.000003903 19 1 0.000094972 0.000004346 0.000006523 20 1 0.000032180 -0.000030419 -0.000046816 21 1 -0.000038418 -0.000038159 -0.000099730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402582 RMS 0.000120269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334981 RMS 0.000061822 Search for a local minimum. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-05 DEPred=-1.08D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 1.1994D+00 1.7573D-01 Trust test= 1.09D+00 RLast= 5.86D-02 DXMaxT set to 7.13D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00255 0.00333 0.00577 0.01883 0.02661 Eigenvalues --- 0.02831 0.02833 0.02847 0.02859 0.02859 Eigenvalues --- 0.02860 0.02863 0.03512 0.04080 0.04767 Eigenvalues --- 0.05386 0.05450 0.05459 0.08389 0.09414 Eigenvalues --- 0.12365 0.12938 0.15590 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.16086 Eigenvalues --- 0.21904 0.21996 0.22000 0.22475 0.23337 Eigenvalues --- 0.24875 0.27498 0.29276 0.30939 0.31897 Eigenvalues --- 0.31943 0.31980 0.32048 0.32106 0.32148 Eigenvalues --- 0.32386 0.33252 0.33255 0.33303 0.33324 Eigenvalues --- 0.33622 0.50115 0.50387 0.55394 0.56389 Eigenvalues --- 0.56761 0.58961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.01541809D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04804 -0.04580 -0.00224 Iteration 1 RMS(Cart)= 0.00236696 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86436 -0.00006 -0.00007 -0.00024 -0.00031 2.86405 R2 2.91863 0.00033 0.00009 0.00132 0.00141 2.92004 R3 2.07517 0.00006 0.00000 0.00019 0.00018 2.07535 R4 2.07488 0.00008 0.00002 0.00028 0.00030 2.07518 R5 2.65100 0.00004 0.00007 0.00015 0.00022 2.65122 R6 2.64761 -0.00009 0.00003 -0.00013 -0.00010 2.64751 R7 2.63598 -0.00026 -0.00001 -0.00050 -0.00051 2.63547 R8 2.05639 0.00011 0.00000 0.00035 0.00035 2.05674 R9 2.63964 -0.00005 0.00003 -0.00007 -0.00004 2.63960 R10 2.05410 0.00010 0.00001 0.00034 0.00035 2.05445 R11 2.63684 -0.00022 -0.00001 -0.00041 -0.00042 2.63642 R12 2.05346 0.00010 0.00001 0.00034 0.00034 2.05380 R13 2.63933 -0.00010 0.00002 -0.00016 -0.00014 2.63918 R14 2.05409 0.00010 0.00001 0.00033 0.00034 2.05443 R15 2.05548 0.00011 0.00000 0.00035 0.00035 2.05583 R16 2.07545 0.00003 0.00000 0.00010 0.00010 2.07555 R17 2.89368 0.00003 -0.00006 0.00005 -0.00001 2.89368 R18 2.07551 0.00009 0.00001 0.00029 0.00031 2.07582 R19 2.07089 0.00005 -0.00001 0.00016 0.00016 2.07105 R20 2.07373 0.00005 0.00001 0.00017 0.00018 2.07391 R21 2.06988 0.00000 0.00003 0.00002 0.00005 2.06993 A1 1.99057 -0.00005 -0.00006 -0.00022 -0.00028 1.99030 A2 1.90599 0.00001 0.00016 -0.00008 0.00008 1.90607 A3 1.91009 0.00008 -0.00003 0.00105 0.00102 1.91111 A4 1.89341 -0.00001 -0.00005 -0.00060 -0.00065 1.89277 A5 1.90146 0.00000 -0.00005 0.00016 0.00011 1.90157 A6 1.85762 -0.00003 0.00003 -0.00035 -0.00031 1.85731 A7 2.10229 0.00006 0.00005 0.00027 0.00032 2.10261 A8 2.11918 0.00001 -0.00001 0.00000 -0.00001 2.11917 A9 2.06163 -0.00007 -0.00004 -0.00028 -0.00031 2.06132 A10 2.11343 0.00001 0.00001 0.00008 0.00009 2.11352 A11 2.08271 -0.00002 -0.00003 -0.00019 -0.00022 2.08249 A12 2.08703 0.00001 0.00003 0.00011 0.00013 2.08716 A13 2.09641 0.00002 0.00001 0.00007 0.00009 2.09650 A14 2.09080 0.00000 -0.00001 0.00004 0.00003 2.09083 A15 2.09596 -0.00002 0.00000 -0.00011 -0.00011 2.09584 A16 2.08513 0.00001 -0.00001 -0.00002 -0.00003 2.08511 A17 2.09890 -0.00002 0.00000 -0.00007 -0.00007 2.09883 A18 2.09914 0.00001 0.00000 0.00009 0.00009 2.09924 A19 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09685 A20 2.09612 0.00001 0.00001 0.00007 0.00008 2.09620 A21 2.09019 -0.00001 -0.00001 -0.00005 -0.00006 2.09013 A22 2.11289 0.00002 0.00002 0.00016 0.00018 2.11307 A23 2.08207 -0.00001 -0.00005 -0.00012 -0.00018 2.08189 A24 2.08822 -0.00001 0.00003 -0.00004 -0.00001 2.08821 A25 1.89105 -0.00005 0.00005 -0.00082 -0.00077 1.89028 A26 1.98881 0.00008 -0.00009 0.00028 0.00019 1.98900 A27 1.90149 -0.00003 -0.00008 0.00023 0.00015 1.90165 A28 1.91087 -0.00004 0.00013 -0.00054 -0.00042 1.91046 A29 1.85527 0.00002 0.00002 0.00007 0.00009 1.85536 A30 1.91155 0.00002 -0.00002 0.00076 0.00073 1.91228 A31 1.93797 0.00007 0.00004 0.00044 0.00048 1.93846 A32 1.93874 0.00004 -0.00002 0.00033 0.00031 1.93905 A33 1.94403 -0.00006 -0.00011 -0.00060 -0.00071 1.94332 A34 1.87870 -0.00004 0.00003 -0.00009 -0.00006 1.87864 A35 1.88306 -0.00003 0.00005 -0.00035 -0.00030 1.88276 A36 1.87856 0.00002 0.00002 0.00026 0.00028 1.87884 D1 -1.32158 0.00003 0.00002 0.00153 0.00155 -1.32003 D2 1.80592 0.00002 -0.00007 0.00139 0.00131 1.80723 D3 0.79972 -0.00001 0.00004 0.00056 0.00059 0.80032 D4 -2.35596 -0.00002 -0.00005 0.00041 0.00035 -2.35561 D5 2.82683 0.00000 0.00015 0.00069 0.00084 2.82766 D6 -0.32886 0.00000 0.00006 0.00054 0.00060 -0.32826 D7 3.01504 -0.00003 0.00019 -0.00353 -0.00334 3.01170 D8 -1.13655 -0.00007 0.00033 -0.00464 -0.00431 -1.14086 D9 1.00364 -0.00001 0.00018 -0.00330 -0.00312 1.00053 D10 0.88680 -0.00001 0.00006 -0.00285 -0.00279 0.88401 D11 3.01839 -0.00004 0.00020 -0.00396 -0.00376 3.01463 D12 -1.12460 0.00002 0.00005 -0.00261 -0.00256 -1.12717 D13 -1.12864 0.00003 0.00008 -0.00220 -0.00213 -1.13076 D14 1.00295 -0.00001 0.00021 -0.00331 -0.00310 0.99986 D15 -3.14004 0.00005 0.00006 -0.00197 -0.00190 3.14124 D16 3.12450 -0.00002 -0.00011 -0.00079 -0.00090 3.12360 D17 -0.02303 -0.00002 -0.00019 -0.00095 -0.00114 -0.02418 D18 -0.00346 -0.00002 -0.00002 -0.00065 -0.00067 -0.00413 D19 3.13220 -0.00002 -0.00010 -0.00081 -0.00091 3.13128 D20 -3.12464 0.00002 0.00013 0.00095 0.00108 -3.12356 D21 0.02067 0.00002 0.00021 0.00112 0.00133 0.02200 D22 0.00318 0.00002 0.00004 0.00081 0.00085 0.00403 D23 -3.13469 0.00002 0.00012 0.00098 0.00110 -3.13360 D24 0.00136 0.00000 -0.00002 -0.00003 -0.00005 0.00131 D25 3.13711 0.00001 -0.00003 0.00025 0.00022 3.13733 D26 -3.13428 0.00000 0.00005 0.00014 0.00019 -3.13409 D27 0.00147 0.00001 0.00005 0.00042 0.00047 0.00194 D28 0.00109 0.00001 0.00006 0.00056 0.00062 0.00171 D29 3.13769 0.00002 0.00002 0.00063 0.00066 3.13835 D30 -3.13463 0.00001 0.00006 0.00028 0.00034 -3.13430 D31 0.00196 0.00001 0.00002 0.00035 0.00038 0.00234 D32 -0.00136 -0.00001 -0.00004 -0.00040 -0.00044 -0.00180 D33 3.13696 0.00000 -0.00006 -0.00020 -0.00026 3.13671 D34 -3.13796 -0.00001 -0.00001 -0.00047 -0.00048 -3.13844 D35 0.00037 -0.00001 -0.00002 -0.00027 -0.00029 0.00007 D36 -0.00081 -0.00001 -0.00001 -0.00030 -0.00031 -0.00112 D37 3.13705 -0.00001 -0.00008 -0.00047 -0.00055 3.13650 D38 -3.13915 -0.00001 0.00001 -0.00050 -0.00049 -3.13964 D39 -0.00129 -0.00002 -0.00007 -0.00066 -0.00074 -0.00203 D40 -3.13766 0.00001 -0.00104 -0.00155 -0.00259 -3.14025 D41 -1.04757 0.00003 -0.00098 -0.00115 -0.00214 -1.04971 D42 1.04639 0.00004 -0.00105 -0.00101 -0.00205 1.04433 D43 -1.01702 -0.00004 -0.00094 -0.00282 -0.00376 -1.02077 D44 1.07307 -0.00002 -0.00088 -0.00242 -0.00330 1.06977 D45 -3.11616 -0.00001 -0.00095 -0.00227 -0.00322 -3.11938 D46 1.01085 -0.00003 -0.00085 -0.00262 -0.00347 1.00738 D47 3.10094 -0.00001 -0.00080 -0.00222 -0.00302 3.09792 D48 -1.08829 0.00000 -0.00087 -0.00207 -0.00293 -1.09122 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.014125 0.001800 NO RMS Displacement 0.002367 0.001200 NO Predicted change in Energy=-1.153607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012907 0.028952 -0.010379 2 6 0 -0.003962 -0.008071 1.504732 3 6 0 1.209393 -0.018267 2.208989 4 6 0 1.232798 -0.030760 3.603365 5 6 0 0.036528 -0.034890 4.324488 6 6 0 -1.178332 -0.028501 3.638582 7 6 0 -1.195166 -0.015885 2.242144 8 1 0 -2.147066 -0.015795 1.715445 9 1 0 -2.115573 -0.036225 4.189429 10 1 0 0.052224 -0.047668 5.411125 11 1 0 2.185154 -0.042532 4.127597 12 1 0 2.146675 -0.022242 1.655766 13 6 0 0.325637 1.413073 -0.608129 14 1 0 0.424532 1.303950 -1.696546 15 6 0 -0.711320 2.495719 -0.296078 16 1 0 -0.425781 3.455033 -0.742504 17 1 0 -1.697623 2.224402 -0.693599 18 1 0 -0.818281 2.645936 0.783647 19 1 0 1.310618 1.729851 -0.239198 20 1 0 0.711553 -0.701876 -0.393981 21 1 0 -0.997752 -0.287496 -0.378957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515590 0.000000 3 C 2.534135 1.402965 0.000000 4 C 3.822891 2.436053 1.394629 0.000000 5 C 4.335619 2.820174 2.418930 1.396817 0.000000 6 C 3.830984 2.435750 2.782997 2.411388 1.395132 7 C 2.544329 1.401001 2.404788 2.783550 2.419419 8 H 2.745016 2.153452 3.392552 3.871427 3.402286 9 H 4.697217 3.415742 3.870124 3.399278 2.156335 10 H 5.422437 3.906998 3.404935 2.159175 1.086826 11 H 4.686089 3.416554 2.152617 1.087170 2.157641 12 H 2.728086 2.155980 1.088379 2.151369 3.402199 13 C 1.545220 2.567579 3.281145 4.543597 5.148872 14 H 2.158734 3.486143 4.197317 5.524836 6.180283 15 C 2.579602 3.164212 4.035421 5.036700 5.320985 16 H 3.527677 4.149830 4.842408 5.812764 6.169903 17 H 2.850449 3.561612 4.680312 5.668953 5.769998 18 H 2.850914 2.868246 3.638824 4.395730 4.522729 19 H 2.167287 2.791018 3.009947 4.227422 5.056168 20 H 1.098227 2.144396 2.736899 4.086670 4.812949 21 H 1.098139 2.148018 3.411955 4.571669 4.822441 6 7 8 9 10 6 C 0.000000 7 C 1.396596 0.000000 8 H 2.153384 1.087900 0.000000 9 H 1.087158 2.153946 2.474269 0.000000 10 H 2.157902 3.405794 4.300691 2.488375 0.000000 11 H 3.398877 3.870685 4.958561 4.301175 2.489349 12 H 3.871340 3.392901 4.294161 4.958467 4.300011 13 C 4.730181 3.532537 3.681701 5.574633 6.199995 14 H 5.727844 4.458550 4.471749 6.549268 7.244617 15 C 4.698014 3.603447 3.523535 5.338767 6.294758 16 H 5.647588 4.641912 4.588136 6.274412 7.096799 17 H 4.910502 3.726920 3.320238 5.397137 6.744770 18 H 3.928473 3.058520 3.117488 4.525075 5.424650 19 H 4.931921 3.934920 4.338604 5.871162 6.055516 20 H 4.504072 3.324953 3.618299 5.426175 5.878942 21 H 4.029927 2.642521 2.404427 4.709864 5.889399 11 12 13 14 15 11 H 0.000000 12 H 2.472214 0.000000 13 C 5.291852 3.240606 0.000000 14 H 6.231650 3.995317 1.098336 0.000000 15 C 5.865252 4.279948 1.531267 2.161432 0.000000 16 H 6.539712 4.945773 2.179974 2.502076 1.095953 17 H 6.592335 5.034436 2.181545 2.521245 1.097465 18 H 5.237412 4.082980 2.183012 3.081700 1.095359 19 H 4.793230 2.712878 1.098474 1.757954 2.162874 20 H 4.801136 2.592863 2.160509 2.408817 3.501253 21 H 5.522674 3.754714 2.166982 2.508313 2.799143 16 17 18 19 20 16 H 0.000000 17 H 1.770431 0.000000 18 H 1.771393 1.770082 0.000000 19 H 2.498930 3.082300 2.533305 0.000000 20 H 4.323759 3.802236 3.864589 2.509210 0.000000 21 H 3.803399 2.626490 3.160520 3.068842 1.758880 21 21 H 0.000000 Stoichiometry C9H12 Framework group C1[X(C9H12)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435886 -0.367527 1.006760 2 6 0 -0.012099 -0.173936 0.524717 3 6 0 0.717369 -1.255310 0.008174 4 6 0 2.020778 -1.087535 -0.458695 5 6 0 2.623864 0.171668 -0.416368 6 6 0 1.912762 1.256279 0.097777 7 6 0 0.607772 1.081870 0.563679 8 1 0 0.062362 1.932215 0.967371 9 1 0 2.373735 2.239970 0.139818 10 1 0 3.640562 0.304273 -0.776827 11 1 0 2.568143 -1.941005 -0.851021 12 1 0 0.258417 -2.241716 -0.022419 13 6 0 -2.472883 -0.501102 -0.131001 14 1 0 -3.440514 -0.769531 0.313945 15 6 0 -2.634123 0.764856 -0.977247 16 1 0 -3.379799 0.618463 -1.766962 17 1 0 -2.963200 1.612031 -0.362079 18 1 0 -1.689907 1.048143 -1.454757 19 1 0 -2.186924 -1.341838 -0.777558 20 1 0 -1.486565 -1.269770 1.630851 21 1 0 -1.721628 0.473193 1.652864 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2794213 1.0367436 0.9314732 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5585215586 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 4.71D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/385204/Gau-16858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000209 -0.000123 -0.000114 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -350.193465814 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008505 -0.000023026 0.000038806 2 6 -0.000056705 0.000013001 -0.000001457 3 6 0.000008259 -0.000000913 0.000057259 4 6 0.000023593 0.000001711 -0.000077159 5 6 -0.000067074 -0.000019263 -0.000002211 6 6 0.000025069 -0.000006749 0.000035504 7 6 0.000035901 0.000006895 -0.000038833 8 1 0.000005357 -0.000002377 0.000012505 9 1 0.000012826 -0.000000027 -0.000016788 10 1 0.000004543 0.000004945 -0.000019300 11 1 -0.000022769 -0.000007384 -0.000003144 12 1 -0.000009724 -0.000003671 0.000005285 13 6 0.000031152 0.000046702 -0.000032362 14 1 0.000003845 -0.000010896 -0.000002229 15 6 -0.000010844 -0.000051988 0.000027089 16 1 0.000003000 0.000005117 0.000008850 17 1 0.000031612 0.000009436 0.000007957 18 1 -0.000008843 0.000035318 0.000005676 19 1 -0.000042383 -0.000025854 0.000001215 20 1 0.000005861 0.000001705 -0.000008750 21 1 0.000035828 0.000027320 0.000002087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077159 RMS 0.000025793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074098 RMS 0.000015680 Search for a local minimum. Step number 5 out of a maximum of 115 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= -1.05D-06 DEPred=-1.15D-06 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.1994D+00 4.1492D-02 Trust test= 9.07D-01 RLast= 1.38D-02 DXMaxT set to 7.13D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00276 0.00335 0.00578 0.01878 0.02575 Eigenvalues --- 0.02831 0.02833 0.02847 0.02854 0.02859 Eigenvalues --- 0.02860 0.02863 0.03530 0.04163 0.04772 Eigenvalues --- 0.05392 0.05424 0.05497 0.08211 0.09306 Eigenvalues --- 0.12370 0.12934 0.15797 0.15968 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16060 0.16258 Eigenvalues --- 0.21687 0.21997 0.22000 0.22454 0.23381 Eigenvalues --- 0.24998 0.27140 0.29288 0.30947 0.31873 Eigenvalues --- 0.31933 0.31993 0.32081 0.32117 0.32412 Eigenvalues --- 0.32539 0.33252 0.33255 0.33300 0.33324 Eigenvalues --- 0.34854 0.50048 0.50380 0.54725 0.56367 Eigenvalues --- 0.56653 0.58436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.83027495D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92701 0.08175 -0.01147 0.00270 Iteration 1 RMS(Cart)= 0.00059525 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86405 -0.00004 0.00004 -0.00016 -0.00012 2.86393 R2 2.92004 -0.00001 -0.00009 0.00009 0.00001 2.92005 R3 2.07535 0.00001 0.00000 0.00002 0.00002 2.07537 R4 2.07518 -0.00004 -0.00001 -0.00010 -0.00011 2.07508 R5 2.65122 -0.00001 -0.00002 0.00001 -0.00001 2.65121 R6 2.64751 -0.00005 0.00000 -0.00008 -0.00008 2.64743 R7 2.63547 -0.00007 0.00003 -0.00016 -0.00014 2.63533 R8 2.05674 -0.00001 0.00000 -0.00001 -0.00001 2.05672 R9 2.63960 0.00001 0.00000 0.00002 0.00002 2.63962 R10 2.05445 -0.00002 0.00000 -0.00004 -0.00004 2.05441 R11 2.63642 -0.00005 0.00002 -0.00012 -0.00010 2.63632 R12 2.05380 -0.00002 0.00000 -0.00004 -0.00004 2.05376 R13 2.63918 0.00000 0.00001 -0.00001 -0.00001 2.63918 R14 2.05443 -0.00002 0.00000 -0.00004 -0.00005 2.05438 R15 2.05583 -0.00001 -0.00001 -0.00002 -0.00002 2.05581 R16 2.07555 0.00001 0.00001 0.00001 0.00002 2.07557 R17 2.89368 0.00000 -0.00001 0.00000 0.00000 2.89367 R18 2.07582 -0.00005 -0.00001 -0.00012 -0.00013 2.07569 R19 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 R20 2.07391 -0.00003 0.00000 -0.00008 -0.00008 2.07383 R21 2.06993 0.00001 0.00001 0.00001 0.00002 2.06995 A1 1.99030 -0.00001 0.00000 -0.00008 -0.00008 1.99022 A2 1.90607 0.00001 0.00001 0.00012 0.00013 1.90621 A3 1.91111 0.00001 -0.00006 0.00011 0.00006 1.91117 A4 1.89277 0.00000 0.00005 -0.00004 0.00001 1.89278 A5 1.90157 -0.00001 -0.00002 -0.00013 -0.00015 1.90142 A6 1.85731 0.00000 0.00001 0.00002 0.00003 1.85733 A7 2.10261 -0.00002 -0.00002 -0.00004 -0.00006 2.10255 A8 2.11917 0.00001 0.00000 0.00005 0.00005 2.11922 A9 2.06132 0.00000 0.00002 -0.00001 0.00001 2.06132 A10 2.11352 0.00000 0.00000 -0.00001 -0.00001 2.11350 A11 2.08249 0.00000 0.00001 -0.00002 0.00000 2.08249 A12 2.08716 0.00000 -0.00001 0.00003 0.00002 2.08718 A13 2.09650 0.00000 0.00000 0.00002 0.00002 2.09652 A14 2.09083 0.00000 0.00000 0.00003 0.00003 2.09086 A15 2.09584 -0.00001 0.00000 -0.00005 -0.00005 2.09579 A16 2.08511 0.00000 0.00000 0.00000 0.00000 2.08510 A17 2.09883 -0.00001 0.00001 -0.00006 -0.00005 2.09878 A18 2.09924 0.00001 -0.00001 0.00006 0.00006 2.09929 A19 2.09685 0.00000 0.00000 -0.00001 -0.00001 2.09684 A20 2.09620 0.00001 -0.00001 0.00004 0.00003 2.09624 A21 2.09013 0.00000 0.00001 -0.00003 -0.00002 2.09011 A22 2.11307 0.00000 -0.00001 0.00001 0.00000 2.11308 A23 2.08189 0.00001 0.00001 0.00005 0.00006 2.08195 A24 2.08821 -0.00001 0.00000 -0.00006 -0.00006 2.08815 A25 1.89028 0.00000 0.00009 -0.00016 -0.00007 1.89021 A26 1.98900 -0.00002 -0.00003 -0.00006 -0.00009 1.98890 A27 1.90165 0.00000 -0.00001 -0.00012 -0.00013 1.90152 A28 1.91046 0.00002 0.00002 0.00015 0.00017 1.91062 A29 1.85536 0.00000 0.00001 0.00010 0.00010 1.85546 A30 1.91228 0.00001 -0.00007 0.00010 0.00003 1.91231 A31 1.93846 0.00000 -0.00002 -0.00003 -0.00005 1.93841 A32 1.93905 -0.00001 -0.00002 -0.00002 -0.00004 1.93901 A33 1.94332 0.00005 0.00004 0.00024 0.00028 1.94360 A34 1.87864 0.00000 0.00001 -0.00006 -0.00006 1.87858 A35 1.88276 -0.00002 0.00001 -0.00018 -0.00017 1.88259 A36 1.87884 -0.00001 -0.00001 0.00004 0.00003 1.87887 D1 -1.32003 -0.00001 -0.00014 0.00004 -0.00009 -1.32012 D2 1.80723 -0.00001 -0.00011 -0.00002 -0.00013 1.80710 D3 0.80032 0.00000 -0.00006 0.00003 -0.00003 0.80029 D4 -2.35561 0.00000 -0.00003 -0.00003 -0.00007 -2.35567 D5 2.82766 0.00001 -0.00007 0.00018 0.00011 2.82777 D6 -0.32826 0.00001 -0.00005 0.00012 0.00007 -0.32819 D7 3.01170 0.00000 0.00051 0.00030 0.00081 3.01252 D8 -1.14086 0.00001 0.00058 0.00034 0.00092 -1.13994 D9 1.00053 0.00001 0.00046 0.00034 0.00080 1.00132 D10 0.88401 0.00000 0.00045 0.00023 0.00068 0.88469 D11 3.01463 0.00000 0.00052 0.00026 0.00079 3.01542 D12 -1.12717 0.00000 0.00040 0.00026 0.00067 -1.12650 D13 -1.13076 0.00000 0.00043 0.00030 0.00072 -1.13004 D14 0.99986 0.00001 0.00049 0.00033 0.00083 1.00068 D15 3.14124 0.00000 0.00038 0.00033 0.00071 -3.14124 D16 3.12360 0.00000 0.00007 -0.00015 -0.00008 3.12352 D17 -0.02418 0.00000 0.00009 -0.00017 -0.00008 -0.02426 D18 -0.00413 0.00000 0.00004 -0.00009 -0.00005 -0.00418 D19 3.13128 0.00000 0.00006 -0.00011 -0.00005 3.13123 D20 -3.12356 0.00000 -0.00008 0.00015 0.00007 -3.12348 D21 0.02200 0.00000 -0.00010 0.00020 0.00010 0.02210 D22 0.00403 0.00000 -0.00005 0.00009 0.00004 0.00407 D23 -3.13360 0.00000 -0.00007 0.00014 0.00007 -3.13353 D24 0.00131 0.00000 0.00000 0.00003 0.00003 0.00133 D25 3.13733 0.00000 -0.00001 0.00004 0.00003 3.13736 D26 -3.13409 0.00000 -0.00002 0.00004 0.00002 -3.13406 D27 0.00194 0.00000 -0.00003 0.00006 0.00003 0.00196 D28 0.00171 0.00000 -0.00003 0.00005 0.00001 0.00172 D29 3.13835 0.00000 -0.00003 0.00021 0.00018 3.13853 D30 -3.13430 0.00000 -0.00003 0.00003 0.00001 -3.13429 D31 0.00234 0.00001 -0.00003 0.00020 0.00017 0.00251 D32 -0.00180 0.00000 0.00003 -0.00005 -0.00003 -0.00183 D33 3.13671 0.00000 0.00002 0.00004 0.00006 3.13677 D34 -3.13844 -0.00001 0.00003 -0.00022 -0.00019 -3.13863 D35 0.00007 0.00000 0.00002 -0.00013 -0.00011 -0.00003 D36 -0.00112 0.00000 0.00002 -0.00002 0.00000 -0.00112 D37 3.13650 0.00000 0.00004 -0.00007 -0.00003 3.13647 D38 -3.13964 0.00000 0.00003 -0.00011 -0.00008 -3.13973 D39 -0.00203 0.00000 0.00005 -0.00016 -0.00011 -0.00214 D40 -3.14025 0.00000 0.00009 0.00040 0.00049 -3.13975 D41 -1.04971 -0.00001 0.00007 0.00029 0.00036 -1.04935 D42 1.04433 0.00000 0.00007 0.00049 0.00056 1.04489 D43 -1.02077 0.00000 0.00019 0.00027 0.00046 -1.02031 D44 1.06977 -0.00001 0.00017 0.00016 0.00033 1.07010 D45 -3.11938 0.00000 0.00017 0.00035 0.00053 -3.11885 D46 1.00738 0.00001 0.00018 0.00052 0.00070 1.00808 D47 3.09792 0.00001 0.00016 0.00041 0.00057 3.09849 D48 -1.09122 0.00002 0.00015 0.00061 0.00076 -1.09046 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003408 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-6.232021D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012740 0.028731 -0.010528 2 6 0 -0.003984 -0.008167 1.504523 3 6 0 1.209321 -0.018165 2.208861 4 6 0 1.232617 -0.030441 3.603169 5 6 0 0.036294 -0.034578 4.324223 6 6 0 -1.178478 -0.028431 3.638264 7 6 0 -1.195206 -0.016016 2.241827 8 1 0 -2.147089 -0.016142 1.715122 9 1 0 -2.115751 -0.036108 4.189010 10 1 0 0.051981 -0.047018 5.410843 11 1 0 2.184896 -0.042033 4.127497 12 1 0 2.146631 -0.022154 1.655701 13 6 0 0.325607 1.412920 -0.608239 14 1 0 0.423844 1.303897 -1.696734 15 6 0 -0.711055 2.495564 -0.295210 16 1 0 -0.425963 3.454822 -0.742045 17 1 0 -1.697676 2.224212 -0.691796 18 1 0 -0.817060 2.646141 0.784571 19 1 0 1.310777 1.729396 -0.239759 20 1 0 0.711848 -0.701995 -0.394120 21 1 0 -0.997468 -0.287729 -0.379242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515525 0.000000 3 C 2.534032 1.402961 0.000000 4 C 3.822724 2.435979 1.394557 0.000000 5 C 4.335490 2.820111 2.418888 1.396827 0.000000 6 C 3.830914 2.435713 2.782963 2.411351 1.395080 7 C 2.544275 1.400960 2.404753 2.783484 2.419361 8 H 2.745055 2.153443 3.392531 3.871349 3.402192 9 H 4.697124 3.415671 3.870066 3.399236 2.156289 10 H 5.422287 3.906914 3.404844 2.159135 1.086805 11 H 4.685921 3.416480 2.152553 1.087148 2.157603 12 H 2.727965 2.155968 1.088371 2.151307 3.402159 13 C 1.545224 2.567466 3.281006 4.543337 5.148604 14 H 2.158691 3.486057 4.197439 5.524811 6.180100 15 C 2.579525 3.163488 4.034482 5.035465 5.319709 16 H 3.527602 4.149389 4.841863 5.811955 6.169008 17 H 2.850136 3.560327 4.678963 5.667168 5.767948 18 H 2.851307 2.867887 3.637767 4.394287 4.521460 19 H 2.167143 2.791101 3.009984 4.227438 5.056268 20 H 1.098239 2.144448 2.736897 4.086624 4.812959 21 H 1.098083 2.147960 3.411869 4.571550 4.822378 6 7 8 9 10 6 C 0.000000 7 C 1.396592 0.000000 8 H 2.153332 1.087888 0.000000 9 H 1.087134 2.153910 2.474167 0.000000 10 H 2.157872 3.405745 4.300607 2.488385 0.000000 11 H 3.398797 3.870596 4.958460 4.301091 2.489243 12 H 3.871298 3.392854 4.294136 4.958402 4.299915 13 C 4.729963 3.532365 3.681636 5.574361 6.199648 14 H 5.727543 4.458224 4.471349 6.548827 7.244371 15 C 4.696941 3.602637 3.523108 5.337673 6.293329 16 H 5.646808 4.641330 4.587759 6.273538 7.095727 17 H 4.908502 3.725217 3.318796 5.395007 6.742551 18 H 3.927789 3.058377 3.118117 4.524517 5.423166 19 H 4.932080 3.935059 4.338814 5.871294 6.055537 20 H 4.504125 3.325002 3.618400 5.426214 5.878947 21 H 4.029932 2.642524 2.404526 4.709861 5.889344 11 12 13 14 15 11 H 0.000000 12 H 2.472171 0.000000 13 C 5.291600 3.240523 0.000000 14 H 6.231733 3.995651 1.098344 0.000000 15 C 5.863980 4.279173 1.531265 2.161559 0.000000 16 H 6.538885 4.945381 2.179937 2.502016 1.095954 17 H 6.590585 5.033449 2.181479 2.521454 1.097422 18 H 5.235759 4.081928 2.183218 3.081938 1.095371 19 H 4.793221 2.712812 1.098406 1.757975 2.162843 20 H 4.801087 2.592789 2.160531 2.409015 3.501259 21 H 5.522544 3.754582 2.166835 2.507825 2.799252 16 17 18 19 20 16 H 0.000000 17 H 1.770362 0.000000 18 H 1.771293 1.770076 0.000000 19 H 2.499130 3.082203 2.533252 0.000000 20 H 4.323748 3.802250 3.864827 2.508826 0.000000 21 H 3.803279 2.626372 3.161424 3.068590 1.758863 21 21 H 0.000000 Stoichiometry C9H12 Framework group C1[X(C9H12)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435983 -0.367642 1.006840 2 6 0 -0.012254 -0.173998 0.524849 3 6 0 0.717120 -1.255336 0.008109 4 6 0 2.020430 -1.087555 -0.458818 5 6 0 2.623599 0.171615 -0.416353 6 6 0 1.912635 1.256146 0.098011 7 6 0 0.607674 1.081728 0.563979 8 1 0 0.062411 1.932059 0.967868 9 1 0 2.373609 2.239808 0.140124 10 1 0 3.640198 0.304189 -0.777041 11 1 0 2.567739 -1.940949 -0.851325 12 1 0 0.258119 -2.241708 -0.022572 13 6 0 -2.472922 -0.500834 -0.131023 14 1 0 -3.440760 -0.768521 0.313941 15 6 0 -2.633029 0.765028 -0.977621 16 1 0 -3.379058 0.619125 -1.767096 17 1 0 -2.961182 1.612647 -0.362648 18 1 0 -1.688772 1.047378 -1.455632 19 1 0 -2.187321 -1.341883 -0.777215 20 1 0 -1.486829 -1.270010 1.630761 21 1 0 -1.721782 0.472948 1.652992 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2790737 1.0369708 0.9317082 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5762558908 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 4.71D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/385204/Gau-16858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000034 0.000046 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -350.193465887 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000458 -0.000009701 0.000008848 2 6 -0.000033306 -0.000002704 -0.000001975 3 6 0.000012370 -0.000001725 0.000022033 4 6 0.000017085 -0.000000231 -0.000028698 5 6 -0.000034795 -0.000008811 0.000005973 6 6 0.000010687 -0.000001833 0.000022777 7 6 0.000014589 0.000001407 -0.000031619 8 1 0.000001231 0.000000399 0.000002249 9 1 -0.000000796 -0.000002745 -0.000006823 10 1 0.000000223 -0.000002649 -0.000004808 11 1 -0.000007503 -0.000007120 0.000002737 12 1 -0.000005278 -0.000002450 0.000001614 13 6 0.000005541 0.000018003 -0.000004068 14 1 -0.000000309 0.000006059 0.000004953 15 6 0.000008377 -0.000011980 0.000005467 16 1 0.000004401 0.000006489 0.000001265 17 1 0.000003735 0.000003842 0.000002348 18 1 0.000001751 0.000004847 -0.000002631 19 1 -0.000002417 -0.000000690 0.000003498 20 1 0.000000977 0.000005584 -0.000000742 21 1 0.000002977 0.000006011 -0.000002399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034795 RMS 0.000010821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020607 RMS 0.000004667 Search for a local minimum. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.29D-08 DEPred=-6.23D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.94D-03 DXMaxT set to 7.13D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00259 0.00344 0.00578 0.01870 0.02522 Eigenvalues --- 0.02830 0.02833 0.02835 0.02848 0.02859 Eigenvalues --- 0.02860 0.02863 0.03540 0.04192 0.04744 Eigenvalues --- 0.05390 0.05416 0.05488 0.08297 0.09202 Eigenvalues --- 0.12385 0.12934 0.15366 0.15855 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16062 0.16264 Eigenvalues --- 0.21775 0.21996 0.22011 0.22462 0.23420 Eigenvalues --- 0.24783 0.26680 0.29297 0.30966 0.31897 Eigenvalues --- 0.31937 0.31989 0.32033 0.32117 0.32385 Eigenvalues --- 0.33079 0.33252 0.33256 0.33324 0.33374 Eigenvalues --- 0.34595 0.49929 0.50365 0.51111 0.56303 Eigenvalues --- 0.56505 0.59454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.21791 -0.20096 -0.02453 0.00764 -0.00007 Iteration 1 RMS(Cart)= 0.00014335 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86393 -0.00001 -0.00003 -0.00001 -0.00004 2.86389 R2 2.92005 0.00001 0.00001 0.00003 0.00004 2.92009 R3 2.07537 0.00000 0.00001 -0.00001 -0.00001 2.07537 R4 2.07508 0.00000 -0.00002 0.00001 -0.00001 2.07506 R5 2.65121 0.00001 -0.00001 0.00003 0.00003 2.65124 R6 2.64743 -0.00002 -0.00002 -0.00003 -0.00005 2.64738 R7 2.63533 -0.00002 -0.00004 -0.00002 -0.00005 2.63528 R8 2.05672 0.00000 0.00000 -0.00001 -0.00001 2.05671 R9 2.63962 0.00002 0.00000 0.00003 0.00004 2.63966 R10 2.05441 0.00000 -0.00001 0.00000 -0.00001 2.05440 R11 2.63632 -0.00002 -0.00003 -0.00002 -0.00004 2.63628 R12 2.05376 0.00000 -0.00001 -0.00001 -0.00001 2.05375 R13 2.63918 0.00001 -0.00001 0.00004 0.00003 2.63921 R14 2.05438 0.00000 -0.00001 0.00000 -0.00001 2.05437 R15 2.05581 0.00000 0.00000 -0.00001 -0.00001 2.05580 R16 2.07557 0.00000 0.00000 -0.00002 -0.00001 2.07556 R17 2.89367 -0.00001 0.00001 -0.00006 -0.00005 2.89362 R18 2.07569 0.00000 -0.00003 0.00001 -0.00002 2.07566 R19 2.07105 0.00000 0.00000 0.00001 0.00002 2.07107 R20 2.07383 0.00000 -0.00002 0.00001 -0.00001 2.07382 R21 2.06995 0.00000 0.00000 -0.00001 -0.00001 2.06994 A1 1.99022 0.00000 -0.00001 0.00001 0.00000 1.99022 A2 1.90621 0.00000 0.00001 0.00001 0.00002 1.90623 A3 1.91117 0.00000 0.00003 -0.00001 0.00002 1.91119 A4 1.89278 0.00000 0.00000 -0.00002 -0.00003 1.89276 A5 1.90142 0.00000 -0.00002 -0.00001 -0.00003 1.90139 A6 1.85733 0.00000 0.00000 0.00002 0.00002 1.85735 A7 2.10255 -0.00001 -0.00002 -0.00002 -0.00003 2.10252 A8 2.11922 0.00001 0.00001 0.00002 0.00003 2.11926 A9 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 A10 2.11350 0.00000 0.00000 0.00001 0.00001 2.11351 A11 2.08249 0.00000 0.00000 -0.00002 -0.00002 2.08247 A12 2.08718 0.00000 0.00000 0.00001 0.00001 2.08719 A13 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A14 2.09086 0.00000 0.00001 0.00002 0.00003 2.09090 A15 2.09579 0.00000 -0.00001 -0.00002 -0.00003 2.09576 A16 2.08510 0.00000 0.00000 -0.00001 -0.00001 2.08510 A17 2.09878 0.00000 -0.00001 -0.00002 -0.00003 2.09875 A18 2.09929 0.00001 0.00001 0.00003 0.00004 2.09933 A19 2.09684 0.00000 0.00000 0.00001 0.00000 2.09684 A20 2.09624 0.00000 0.00001 0.00001 0.00002 2.09626 A21 2.09011 0.00000 0.00000 -0.00002 -0.00002 2.09008 A22 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A23 2.08195 0.00000 0.00002 0.00001 0.00003 2.08198 A24 2.08815 0.00000 -0.00002 -0.00001 -0.00003 2.08812 A25 1.89021 0.00000 -0.00004 0.00002 -0.00002 1.89020 A26 1.98890 0.00000 0.00000 -0.00001 -0.00001 1.98890 A27 1.90152 0.00000 -0.00002 0.00002 0.00000 1.90152 A28 1.91062 0.00000 0.00001 -0.00004 -0.00003 1.91059 A29 1.85546 0.00000 0.00002 0.00002 0.00004 1.85550 A30 1.91231 0.00000 0.00002 -0.00001 0.00002 1.91233 A31 1.93841 0.00000 -0.00001 0.00000 -0.00001 1.93839 A32 1.93901 0.00000 0.00000 0.00000 -0.00001 1.93900 A33 1.94360 0.00000 0.00007 -0.00001 0.00005 1.94365 A34 1.87858 0.00000 -0.00002 0.00001 -0.00001 1.87857 A35 1.88259 0.00000 -0.00005 0.00002 -0.00003 1.88256 A36 1.87887 0.00000 0.00001 -0.00001 0.00000 1.87887 D1 -1.32012 0.00000 0.00001 -0.00005 -0.00004 -1.32016 D2 1.80710 0.00000 0.00001 -0.00009 -0.00008 1.80702 D3 0.80029 0.00000 0.00000 -0.00006 -0.00006 0.80022 D4 -2.35567 0.00000 0.00000 -0.00010 -0.00010 -2.35578 D5 2.82777 0.00000 0.00002 -0.00004 -0.00002 2.82776 D6 -0.32819 0.00000 0.00002 -0.00007 -0.00006 -0.32824 D7 3.01252 0.00000 0.00006 0.00008 0.00014 3.01266 D8 -1.13994 0.00000 0.00005 0.00004 0.00009 -1.13986 D9 1.00132 0.00000 0.00007 0.00004 0.00010 1.00142 D10 0.88469 0.00000 0.00006 0.00008 0.00014 0.88483 D11 3.01542 0.00000 0.00005 0.00003 0.00008 3.01550 D12 -1.12650 0.00000 0.00007 0.00003 0.00010 -1.12640 D13 -1.13004 0.00000 0.00007 0.00007 0.00015 -1.12990 D14 1.00068 0.00000 0.00006 0.00003 0.00009 1.00077 D15 -3.14124 0.00000 0.00008 0.00003 0.00011 -3.14113 D16 3.12352 0.00000 -0.00002 -0.00003 -0.00005 3.12347 D17 -0.02426 0.00000 -0.00001 -0.00005 -0.00006 -0.02432 D18 -0.00418 0.00000 -0.00002 0.00001 -0.00001 -0.00419 D19 3.13123 0.00000 -0.00001 -0.00001 -0.00002 3.13121 D20 -3.12348 0.00000 0.00002 0.00003 0.00005 -3.12344 D21 0.02210 0.00000 0.00002 0.00004 0.00006 0.02216 D22 0.00407 0.00000 0.00002 -0.00001 0.00001 0.00408 D23 -3.13353 0.00000 0.00002 0.00000 0.00002 -3.13351 D24 0.00133 0.00000 0.00001 0.00000 0.00001 0.00134 D25 3.13736 0.00000 0.00001 -0.00003 -0.00002 3.13734 D26 -3.13406 0.00000 0.00000 0.00002 0.00002 -3.13405 D27 0.00196 0.00000 0.00001 -0.00002 -0.00001 0.00195 D28 0.00172 0.00000 0.00000 -0.00001 0.00000 0.00172 D29 3.13853 0.00000 0.00005 0.00002 0.00006 3.13859 D30 -3.13429 0.00000 0.00000 0.00003 0.00003 -3.13426 D31 0.00251 0.00000 0.00004 0.00005 0.00009 0.00261 D32 -0.00183 0.00000 -0.00001 0.00001 0.00000 -0.00183 D33 3.13677 0.00000 0.00002 -0.00001 0.00001 3.13678 D34 -3.13863 0.00000 -0.00005 -0.00002 -0.00007 -3.13870 D35 -0.00003 0.00000 -0.00003 -0.00003 -0.00006 -0.00009 D36 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D37 3.13647 0.00000 0.00000 -0.00001 -0.00001 3.13646 D38 -3.13973 0.00000 -0.00003 0.00001 -0.00001 -3.13974 D39 -0.00214 0.00000 -0.00003 0.00001 -0.00002 -0.00216 D40 -3.13975 0.00000 0.00021 0.00017 0.00039 -3.13937 D41 -1.04935 0.00000 0.00018 0.00018 0.00037 -1.04898 D42 1.04489 0.00000 0.00024 0.00016 0.00040 1.04529 D43 -1.02031 0.00000 0.00017 0.00017 0.00034 -1.01997 D44 1.07010 0.00000 0.00014 0.00018 0.00032 1.07041 D45 -3.11885 0.00000 0.00020 0.00016 0.00035 -3.11850 D46 1.00808 0.00000 0.00022 0.00016 0.00038 1.00846 D47 3.09849 0.00000 0.00019 0.00017 0.00036 3.09885 D48 -1.09046 0.00000 0.00024 0.00015 0.00039 -1.09007 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000827 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-5.963470D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5155 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5452 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0982 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0981 -DE/DX = 0.0 ! ! R5 R(2,3) 1.403 -DE/DX = 0.0 ! ! R6 R(2,7) 1.401 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0884 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0871 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(13,15) 1.5313 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0984 -DE/DX = 0.0 ! ! R19 R(15,16) 1.096 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(15,18) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,13) 114.0313 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.2177 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.5019 -DE/DX = 0.0 ! ! A4 A(13,1,20) 108.4484 -DE/DX = 0.0 ! ! A5 A(13,1,21) 108.9435 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.4173 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4675 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4225 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1051 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0949 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.3178 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.5864 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1215 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7976 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0801 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4677 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2512 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2805 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1398 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1055 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7544 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.0705 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2871 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.642 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.3011 -DE/DX = 0.0 ! ! A26 A(1,13,15) 113.9558 -DE/DX = 0.0 ! ! A27 A(1,13,19) 108.9488 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.4707 -DE/DX = 0.0 ! ! A29 A(14,13,19) 106.3102 -DE/DX = 0.0 ! ! A30 A(15,13,19) 109.5675 -DE/DX = 0.0 ! ! A31 A(13,15,16) 111.0625 -DE/DX = 0.0 ! ! A32 A(13,15,17) 111.097 -DE/DX = 0.0 ! ! A33 A(13,15,18) 111.3599 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.6349 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.8643 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.6512 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -75.6374 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 103.5394 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 45.8531 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) -134.9701 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 162.0195 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) -18.8037 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 172.6045 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -65.314 -DE/DX = 0.0 ! ! D9 D(2,1,13,19) 57.3715 -DE/DX = 0.0 ! ! D10 D(20,1,13,14) 50.6892 -DE/DX = 0.0 ! ! D11 D(20,1,13,15) 172.7707 -DE/DX = 0.0 ! ! D12 D(20,1,13,19) -64.5438 -DE/DX = 0.0 ! ! D13 D(21,1,13,14) -64.7467 -DE/DX = 0.0 ! ! D14 D(21,1,13,15) 57.3349 -DE/DX = 0.0 ! ! D15 D(21,1,13,19) -179.9796 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 178.9643 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) -1.3899 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -0.2393 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) 179.4065 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -178.9625 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 1.2663 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.2331 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.5381 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.0763 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) 179.7574 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) -179.5686 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) 0.1126 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0988 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 179.8243 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -179.5815 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 0.1441 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.1048 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) 179.7235 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) -179.8303 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) -0.002 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) -0.0641 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 179.7064 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) -179.893 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) -0.1226 -DE/DX = 0.0 ! ! D40 D(1,13,15,16) -179.8947 -DE/DX = 0.0 ! ! D41 D(1,13,15,17) -60.1231 -DE/DX = 0.0 ! ! D42 D(1,13,15,18) 59.8678 -DE/DX = 0.0 ! ! D43 D(14,13,15,16) -58.4596 -DE/DX = 0.0 ! ! D44 D(14,13,15,17) 61.312 -DE/DX = 0.0 ! ! D45 D(14,13,15,18) -178.6971 -DE/DX = 0.0 ! ! D46 D(19,13,15,16) 57.7589 -DE/DX = 0.0 ! ! D47 D(19,13,15,17) 177.5304 -DE/DX = 0.0 ! ! D48 D(19,13,15,18) -62.4787 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012740 0.028731 -0.010528 2 6 0 -0.003984 -0.008167 1.504523 3 6 0 1.209321 -0.018165 2.208861 4 6 0 1.232617 -0.030441 3.603169 5 6 0 0.036294 -0.034578 4.324223 6 6 0 -1.178478 -0.028431 3.638264 7 6 0 -1.195206 -0.016016 2.241827 8 1 0 -2.147089 -0.016142 1.715122 9 1 0 -2.115751 -0.036108 4.189010 10 1 0 0.051981 -0.047018 5.410843 11 1 0 2.184896 -0.042033 4.127497 12 1 0 2.146631 -0.022154 1.655701 13 6 0 0.325607 1.412920 -0.608239 14 1 0 0.423844 1.303897 -1.696734 15 6 0 -0.711055 2.495564 -0.295210 16 1 0 -0.425963 3.454822 -0.742045 17 1 0 -1.697676 2.224212 -0.691796 18 1 0 -0.817060 2.646141 0.784571 19 1 0 1.310777 1.729396 -0.239759 20 1 0 0.711848 -0.701995 -0.394120 21 1 0 -0.997468 -0.287729 -0.379242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515525 0.000000 3 C 2.534032 1.402961 0.000000 4 C 3.822724 2.435979 1.394557 0.000000 5 C 4.335490 2.820111 2.418888 1.396827 0.000000 6 C 3.830914 2.435713 2.782963 2.411351 1.395080 7 C 2.544275 1.400960 2.404753 2.783484 2.419361 8 H 2.745055 2.153443 3.392531 3.871349 3.402192 9 H 4.697124 3.415671 3.870066 3.399236 2.156289 10 H 5.422287 3.906914 3.404844 2.159135 1.086805 11 H 4.685921 3.416480 2.152553 1.087148 2.157603 12 H 2.727965 2.155968 1.088371 2.151307 3.402159 13 C 1.545224 2.567466 3.281006 4.543337 5.148604 14 H 2.158691 3.486057 4.197439 5.524811 6.180100 15 C 2.579525 3.163488 4.034482 5.035465 5.319709 16 H 3.527602 4.149389 4.841863 5.811955 6.169008 17 H 2.850136 3.560327 4.678963 5.667168 5.767948 18 H 2.851307 2.867887 3.637767 4.394287 4.521460 19 H 2.167143 2.791101 3.009984 4.227438 5.056268 20 H 1.098239 2.144448 2.736897 4.086624 4.812959 21 H 1.098083 2.147960 3.411869 4.571550 4.822378 6 7 8 9 10 6 C 0.000000 7 C 1.396592 0.000000 8 H 2.153332 1.087888 0.000000 9 H 1.087134 2.153910 2.474167 0.000000 10 H 2.157872 3.405745 4.300607 2.488385 0.000000 11 H 3.398797 3.870596 4.958460 4.301091 2.489243 12 H 3.871298 3.392854 4.294136 4.958402 4.299915 13 C 4.729963 3.532365 3.681636 5.574361 6.199648 14 H 5.727543 4.458224 4.471349 6.548827 7.244371 15 C 4.696941 3.602637 3.523108 5.337673 6.293329 16 H 5.646808 4.641330 4.587759 6.273538 7.095727 17 H 4.908502 3.725217 3.318796 5.395007 6.742551 18 H 3.927789 3.058377 3.118117 4.524517 5.423166 19 H 4.932080 3.935059 4.338814 5.871294 6.055537 20 H 4.504125 3.325002 3.618400 5.426214 5.878947 21 H 4.029932 2.642524 2.404526 4.709861 5.889344 11 12 13 14 15 11 H 0.000000 12 H 2.472171 0.000000 13 C 5.291600 3.240523 0.000000 14 H 6.231733 3.995651 1.098344 0.000000 15 C 5.863980 4.279173 1.531265 2.161559 0.000000 16 H 6.538885 4.945381 2.179937 2.502016 1.095954 17 H 6.590585 5.033449 2.181479 2.521454 1.097422 18 H 5.235759 4.081928 2.183218 3.081938 1.095371 19 H 4.793221 2.712812 1.098406 1.757975 2.162843 20 H 4.801087 2.592789 2.160531 2.409015 3.501259 21 H 5.522544 3.754582 2.166835 2.507825 2.799252 16 17 18 19 20 16 H 0.000000 17 H 1.770362 0.000000 18 H 1.771293 1.770076 0.000000 19 H 2.499130 3.082203 2.533252 0.000000 20 H 4.323748 3.802250 3.864827 2.508826 0.000000 21 H 3.803279 2.626372 3.161424 3.068590 1.758863 21 21 H 0.000000 Stoichiometry C9H12 Framework group C1[X(C9H12)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435983 -0.367642 1.006840 2 6 0 -0.012254 -0.173998 0.524849 3 6 0 0.717120 -1.255336 0.008109 4 6 0 2.020430 -1.087555 -0.458818 5 6 0 2.623599 0.171615 -0.416353 6 6 0 1.912635 1.256146 0.098011 7 6 0 0.607674 1.081728 0.563979 8 1 0 0.062411 1.932059 0.967868 9 1 0 2.373609 2.239808 0.140124 10 1 0 3.640198 0.304189 -0.777041 11 1 0 2.567739 -1.940949 -0.851325 12 1 0 0.258119 -2.241708 -0.022572 13 6 0 -2.472922 -0.500834 -0.131023 14 1 0 -3.440760 -0.768521 0.313941 15 6 0 -2.633029 0.765028 -0.977621 16 1 0 -3.379058 0.619125 -1.767096 17 1 0 -2.961182 1.612647 -0.362648 18 1 0 -1.688772 1.047378 -1.455632 19 1 0 -2.187321 -1.341883 -0.777215 20 1 0 -1.486829 -1.270010 1.630761 21 1 0 -1.721782 0.472948 1.652992 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2790737 1.0369708 0.9317082 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18977 -10.18505 -10.18475 -10.18350 -10.18342 Alpha occ. eigenvalues -- -10.18239 -10.18231 -10.18159 -10.16931 -0.84922 Alpha occ. eigenvalues -- -0.78946 -0.73727 -0.73719 -0.67400 -0.60313 Alpha occ. eigenvalues -- -0.59549 -0.56332 -0.50445 -0.46108 -0.45357 Alpha occ. eigenvalues -- -0.43866 -0.42754 -0.41303 -0.39835 -0.38392 Alpha occ. eigenvalues -- -0.36092 -0.35181 -0.33978 -0.33283 -0.32576 Alpha occ. eigenvalues -- -0.31885 -0.24390 -0.23560 Alpha virt. eigenvalues -- 0.00344 0.00620 0.09151 0.10938 0.12415 Alpha virt. eigenvalues -- 0.13900 0.15443 0.16107 0.16521 0.16887 Alpha virt. eigenvalues -- 0.17457 0.19118 0.19156 0.20083 0.20525 Alpha virt. eigenvalues -- 0.23504 0.24736 0.27499 0.31121 0.32896 Alpha virt. eigenvalues -- 0.34038 0.35401 0.45861 0.51029 0.51520 Alpha virt. eigenvalues -- 0.53017 0.53947 0.54730 0.56210 0.56875 Alpha virt. eigenvalues -- 0.58716 0.60045 0.60132 0.60998 0.61850 Alpha virt. eigenvalues -- 0.62419 0.64514 0.65176 0.66815 0.69492 Alpha virt. eigenvalues -- 0.70677 0.75973 0.76717 0.78466 0.82999 Alpha virt. eigenvalues -- 0.83615 0.84128 0.84719 0.86058 0.86415 Alpha virt. eigenvalues -- 0.89459 0.91094 0.92485 0.93727 0.94741 Alpha virt. eigenvalues -- 0.95053 0.96397 0.97256 1.00914 1.01168 Alpha virt. eigenvalues -- 1.03638 1.08069 1.12191 1.15595 1.17534 Alpha virt. eigenvalues -- 1.20397 1.26597 1.29516 1.38357 1.43894 Alpha virt. eigenvalues -- 1.44142 1.44812 1.48974 1.49764 1.52086 Alpha virt. eigenvalues -- 1.53429 1.59314 1.61581 1.67302 1.78909 Alpha virt. eigenvalues -- 1.80950 1.82714 1.86311 1.90149 1.91844 Alpha virt. eigenvalues -- 1.93721 1.95102 1.97909 1.99957 2.04435 Alpha virt. eigenvalues -- 2.06222 2.06601 2.14376 2.14988 2.15865 Alpha virt. eigenvalues -- 2.20430 2.21683 2.26894 2.29678 2.30867 Alpha virt. eigenvalues -- 2.32343 2.32935 2.39324 2.42536 2.44748 Alpha virt. eigenvalues -- 2.57995 2.58231 2.60539 2.66556 2.68273 Alpha virt. eigenvalues -- 2.72839 2.74736 2.75343 2.77714 2.89531 Alpha virt. eigenvalues -- 3.05767 3.41330 4.09561 4.12194 4.12877 Alpha virt. eigenvalues -- 4.17772 4.32771 4.33906 4.41837 4.51108 Alpha virt. eigenvalues -- 4.70610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.149798 0.361527 -0.062022 0.006294 0.000352 0.006971 2 C 0.361527 4.629978 0.541133 -0.017836 -0.034531 -0.020537 3 C -0.062022 0.541133 4.973127 0.525542 -0.035152 -0.047389 4 C 0.006294 -0.017836 0.525542 4.867431 0.548483 -0.026897 5 C 0.000352 -0.034531 -0.035152 0.548483 4.855439 0.552443 6 C 0.006971 -0.020537 -0.047389 -0.026897 0.552443 4.874353 7 C -0.053028 0.550930 -0.039649 -0.046688 -0.035417 0.518125 8 H -0.010612 -0.043372 0.006512 0.000362 0.004868 -0.047534 9 H -0.000177 0.003727 0.000842 0.004607 -0.043630 0.355780 10 H 0.000007 0.000745 0.004647 -0.043140 0.358279 -0.043246 11 H -0.000179 0.003637 -0.040001 0.356124 -0.043454 0.004606 12 H -0.008948 -0.047236 0.354438 -0.046343 0.004869 0.000383 13 C 0.361883 -0.040659 -0.004214 0.000055 0.000017 -0.000150 14 H -0.033290 0.004886 0.000094 0.000003 0.000000 0.000002 15 C -0.047880 -0.005125 -0.000636 -0.000006 0.000011 -0.000100 16 H 0.004491 0.000133 0.000000 -0.000001 0.000000 0.000002 17 H -0.003542 -0.000762 0.000043 0.000000 0.000000 0.000007 18 H -0.006235 0.007106 0.000574 -0.000070 -0.000033 0.000078 19 H -0.039729 -0.007208 0.004436 -0.000127 -0.000003 0.000004 20 H 0.358537 -0.029605 -0.006085 0.000050 0.000019 -0.000225 21 H 0.360452 -0.034825 0.004716 -0.000199 0.000004 0.000188 7 8 9 10 11 12 1 C -0.053028 -0.010612 -0.000177 0.000007 -0.000179 -0.008948 2 C 0.550930 -0.043372 0.003727 0.000745 0.003637 -0.047236 3 C -0.039649 0.006512 0.000842 0.004647 -0.040001 0.354438 4 C -0.046688 0.000362 0.004607 -0.043140 0.356124 -0.046343 5 C -0.035417 0.004868 -0.043630 0.358279 -0.043454 0.004869 6 C 0.518125 -0.047534 0.355780 -0.043246 0.004606 0.000383 7 C 4.966710 0.353162 -0.039484 0.004628 0.000855 0.006223 8 H 0.353162 0.613028 -0.005684 -0.000183 0.000018 -0.000184 9 H -0.039484 -0.005684 0.602991 -0.005623 -0.000192 0.000018 10 H 0.004628 -0.000183 -0.005623 0.603187 -0.005537 -0.000185 11 H 0.000855 0.000018 -0.000192 -0.005537 0.602988 -0.005720 12 H 0.006223 -0.000184 0.000018 -0.000185 -0.005720 0.614961 13 C -0.002470 0.000124 0.000001 0.000000 0.000000 0.000582 14 H -0.000061 -0.000023 0.000000 0.000000 0.000000 -0.000106 15 C 0.000527 0.000198 -0.000001 0.000000 0.000000 0.000055 16 H -0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000251 0.000336 0.000000 0.000000 0.000000 0.000001 18 H 0.003130 0.000072 -0.000006 0.000000 -0.000001 -0.000010 19 H 0.000126 0.000024 0.000000 0.000000 0.000004 0.001803 20 H 0.003273 0.000047 0.000003 0.000000 -0.000004 0.003851 21 H -0.005376 0.006943 -0.000008 0.000000 0.000003 0.000049 13 14 15 16 17 18 1 C 0.361883 -0.033290 -0.047880 0.004491 -0.003542 -0.006235 2 C -0.040659 0.004886 -0.005125 0.000133 -0.000762 0.007106 3 C -0.004214 0.000094 -0.000636 0.000000 0.000043 0.000574 4 C 0.000055 0.000003 -0.000006 -0.000001 0.000000 -0.000070 5 C 0.000017 0.000000 0.000011 0.000000 0.000000 -0.000033 6 C -0.000150 0.000002 -0.000100 0.000002 0.000007 0.000078 7 C -0.002470 -0.000061 0.000527 -0.000001 0.000251 0.003130 8 H 0.000124 -0.000023 0.000198 0.000001 0.000336 0.000072 9 H 0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000006 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 12 H 0.000582 -0.000106 0.000055 0.000000 0.000001 -0.000010 13 C 4.980743 0.367169 0.379166 -0.028620 -0.036844 -0.034691 14 H 0.367169 0.614236 -0.039413 -0.002797 -0.004370 0.005251 15 C 0.379166 -0.039413 5.070425 0.373099 0.376264 0.377497 16 H -0.028620 -0.002797 0.373099 0.575928 -0.031389 -0.029774 17 H -0.036844 -0.004370 0.376264 -0.031389 0.584233 -0.031841 18 H -0.034691 0.005251 0.377497 -0.029774 -0.031841 0.555742 19 H 0.375961 -0.037120 -0.039260 -0.002966 0.005285 -0.003849 20 H -0.036013 -0.003622 0.005216 -0.000157 -0.000020 0.000065 21 H -0.038120 -0.003128 -0.006093 0.000025 0.004922 -0.000142 19 20 21 1 C -0.039729 0.358537 0.360452 2 C -0.007208 -0.029605 -0.034825 3 C 0.004436 -0.006085 0.004716 4 C -0.000127 0.000050 -0.000199 5 C -0.000003 0.000019 0.000004 6 C 0.000004 -0.000225 0.000188 7 C 0.000126 0.003273 -0.005376 8 H 0.000024 0.000047 0.006943 9 H 0.000000 0.000003 -0.000008 10 H 0.000000 0.000000 0.000000 11 H 0.000004 -0.000004 0.000003 12 H 0.001803 0.003851 0.000049 13 C 0.375961 -0.036013 -0.038120 14 H -0.037120 -0.003622 -0.003128 15 C -0.039260 0.005216 -0.006093 16 H -0.002966 -0.000157 0.000025 17 H 0.005285 -0.000020 0.004922 18 H -0.003849 0.000065 -0.000142 19 H 0.602761 -0.002640 0.005739 20 H -0.002640 0.600580 -0.035364 21 H 0.005739 -0.035364 0.603011 Mulliken charges: 1 1 C -0.344672 2 C 0.177895 3 C -0.180955 4 C -0.127644 5 C -0.132564 6 C -0.126865 7 C -0.185765 8 H 0.121896 9 H 0.126834 10 H 0.126422 11 H 0.126853 12 H 0.121499 13 C -0.243920 14 H 0.132288 15 C -0.443947 16 H 0.142027 17 H 0.137428 18 H 0.157137 19 H 0.136760 20 H 0.142093 21 H 0.137202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065377 2 C 0.177895 3 C -0.059457 4 C -0.000791 5 C -0.006143 6 C -0.000031 7 C -0.063869 13 C 0.025128 15 C -0.007355 Electronic spatial extent (au): = 1372.7720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2446 Y= -0.0884 Z= 0.0275 Tot= 0.2616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3446 YY= -51.8525 ZZ= -56.9977 XY= 0.6127 XZ= -2.2492 YZ= 1.2942 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3870 YY= 1.8791 ZZ= -3.2661 XY= 0.6127 XZ= -2.2492 YZ= 1.2942 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9545 YYY= -0.5944 ZZZ= -0.1519 XYY= 3.8923 XXY= 0.9959 XXZ= -5.8151 XZZ= -4.3538 YZZ= -0.3325 YYZ= 1.0238 XYZ= 1.2025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1268.7927 YYYY= -352.9878 ZZZZ= -216.8253 XXXY= 6.5196 XXXZ= -22.6612 YYYX= 3.6108 YYYZ= 7.9221 ZZZX= 0.2457 ZZZY= -0.1044 XXYY= -270.5544 XXZZ= -256.1753 YYZZ= -98.3133 XXYZ= 5.2478 YYXZ= -6.0325 ZZXY= -0.9748 N-N= 4.175762558908D+02 E-N=-1.644832390979D+03 KE= 3.466743696101D+02 B after Tr= 0.006012 0.003991 -0.019763 Rot= 0.999999 0.000408 0.001225 -0.000077 Ang= 0.15 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,2,A10,7,D9,0 C,1,B12,2,A11,3,D10,0 H,13,B13,1,A12,2,D11,0 C,13,B14,1,A13,2,D12,0 H,15,B15,13,A14,1,D13,0 H,15,B16,13,A15,1,D14,0 H,15,B17,13,A16,1,D15,0 H,13,B18,1,A17,2,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.5155255 B2=1.40296113 B3=1.39455688 B4=1.39682651 B5=1.39507966 B6=1.40095978 B7=1.08788828 B8=1.08713364 B9=1.08680503 B10=1.08714775 B11=1.08837147 B12=1.54522365 B13=1.09834401 B14=1.53126462 B15=1.09595443 B16=1.09742173 B17=1.09537115 B18=1.09840558 B19=1.09823944 B20=1.09808281 A1=120.46746002 A2=121.09486265 A3=120.1215036 A4=119.46768097 A5=118.10512501 A6=119.2871104 A7=119.75439368 A8=120.28051528 A9=120.08013778 A10=119.31780868 A11=114.03125565 A12=108.30109676 A13=113.9558373 A14=111.06245392 A15=111.09703068 A16=111.35993076 A17=108.94884252 A18=109.21769719 A19=109.50192476 D1=178.9643001 D2=0.07627119 D3=0.09875097 D4=-0.23931352 D5=-179.53811336 D6=-179.8930067 D7=-179.83030593 D8=-179.58150504 D9=179.40650093 D10=-75.63738644 D11=172.60449688 D12=-65.31399707 D13=-179.89469678 D14=-60.12313957 D15=59.86780086 D16=57.37150699 D17=45.85307464 D18=162.01946085 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C9H12\BESSELMAN\23-Jun-2019\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H12 propylbenzene g auche\\0,1\C,-0.0170251713,0.0301239123,-0.0110589787\C,-0.008269695,- 0.0067739901,1.5039919849\C,1.2050351122,-0.0167722438,2.20832956\C,1. 2283314184,-0.0290473562,3.6026378119\C,0.032008534,-0.0331846748,4.32 36917118\C,-1.1827633905,-0.0270377828,3.6377335136\C,-1.1994912976,-0 .0146229923,2.2412963912\H,-2.15137475,-0.0147483508,1.714590799\H,-2. 1200360989,-0.0347144693,4.1884789038\H,0.0476958341,-0.045624967,5.41 03123133\H,2.180610851,-0.0406395542,4.1269656946\H,2.1423459482,-0.02 07604285,1.6551704903\C,0.3213213188,1.4143131456,-0.6087695636\H,0.41 95590051,1.3052897876,-1.6972652314\C,-0.7153402041,2.4969566922,-0.29 57405555\H,-0.4302484415,3.4562153452,-0.7425756978\H,-1.7019618374,2. 2256053268,-0.6923267816\H,-0.8213456983,2.6475344737,0.7840404998\H,1 .3064917596,1.7307892846,-0.2402904416\H,0.7075624923,-0.7006018313,-0 .3946505111\H,-1.0017531838,-0.2863360448,-0.3797725411\\Version=EM64L -G09RevD.01\State=1-A\HF=-350.1934659\RMSD=9.743e-09\RMSF=1.082e-05\Di pole=0.0256078,0.0179541,-0.0980527\Quadrupole=1.6179373,-3.3406236,1. 7226863,0.0977012,-0.0481206,0.0302075\PG=C01 [X(C9H12)]\\@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 7 minutes 16.4 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:39:53 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/385204/Gau-16858.chk" -------------------------- C9H12 propylbenzene gauche -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0127397085,0.0287307363,-0.010528008 C,0,-0.0039842322,-0.0081671661,1.5045229555 C,0,1.2093205751,-0.0181654198,2.2088605307 C,0,1.2326168812,-0.0304405322,3.6031687826 C,0,0.0362939969,-0.0345778508,4.3242226824 C,0,-1.1784779277,-0.0284309588,3.6382644842 C,0,-1.1952058348,-0.0160161683,2.2418273619 H,0,-2.1470892872,-0.0161415267,1.7151217696 H,0,-2.1157506361,-0.0361076453,4.1890098744 H,0,0.0519812969,-0.0470181429,5.4108432839 H,0,2.1848963139,-0.0420327302,4.1274966653 H,0,2.146631411,-0.0221536045,1.6557014609 C,0,0.3256067816,1.4129199697,-0.608238593 H,0,0.4238444679,1.3038966117,-1.6967342608 C,0,-0.7110547413,2.4955635163,-0.2952095849 H,0,-0.4259629787,3.4548221692,-0.7420447272 H,0,-1.6976763746,2.2242121508,-0.6917958109 H,0,-0.8170602354,2.6461412977,0.7845714704 H,0,1.3107772224,1.7293961087,-0.2397594709 H,0,0.7118479552,-0.7019950073,-0.3941195405 H,0,-0.9974677209,-0.2877292208,-0.3792415705 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5155 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5452 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0982 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0981 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.403 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.401 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3946 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0884 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3968 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0871 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3966 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.5313 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0984 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.096 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 114.0313 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.2177 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.5019 calculate D2E/DX2 analytically ! ! A4 A(13,1,20) 108.4484 calculate D2E/DX2 analytically ! ! A5 A(13,1,21) 108.9435 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.4173 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4675 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.4225 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1051 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.0949 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.3178 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.5864 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1215 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.7976 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.0801 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.4677 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.2512 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2805 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1398 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1055 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7544 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.0705 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.2871 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.642 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 108.3011 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 113.9558 calculate D2E/DX2 analytically ! ! A27 A(1,13,19) 108.9488 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 109.4707 calculate D2E/DX2 analytically ! ! A29 A(14,13,19) 106.3102 calculate D2E/DX2 analytically ! ! A30 A(15,13,19) 109.5675 calculate D2E/DX2 analytically ! ! A31 A(13,15,16) 111.0625 calculate D2E/DX2 analytically ! ! A32 A(13,15,17) 111.097 calculate D2E/DX2 analytically ! ! A33 A(13,15,18) 111.3599 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.6349 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.8643 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.6512 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -75.6374 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 103.5394 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 45.8531 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,7) -134.9701 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) 162.0195 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,7) -18.8037 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 172.6045 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -65.314 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,19) 57.3715 calculate D2E/DX2 analytically ! ! D10 D(20,1,13,14) 50.6892 calculate D2E/DX2 analytically ! ! D11 D(20,1,13,15) 172.7707 calculate D2E/DX2 analytically ! ! D12 D(20,1,13,19) -64.5438 calculate D2E/DX2 analytically ! ! D13 D(21,1,13,14) -64.7467 calculate D2E/DX2 analytically ! ! D14 D(21,1,13,15) 57.3349 calculate D2E/DX2 analytically ! ! D15 D(21,1,13,19) -179.9796 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 178.9643 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) -1.3899 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -0.2393 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,12) 179.4065 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -178.9625 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) 1.2663 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) 0.2331 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) -179.5381 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 0.0763 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,11) 179.7574 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,5) -179.5686 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,11) 0.1126 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.0988 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) 179.8243 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -179.5815 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,10) 0.1441 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.1048 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) 179.7235 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,7) -179.8303 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,9) -0.002 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,2) -0.0641 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) 179.7064 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,2) -179.893 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,8) -0.1226 calculate D2E/DX2 analytically ! ! D40 D(1,13,15,16) -179.8947 calculate D2E/DX2 analytically ! ! D41 D(1,13,15,17) -60.1231 calculate D2E/DX2 analytically ! ! D42 D(1,13,15,18) 59.8678 calculate D2E/DX2 analytically ! ! D43 D(14,13,15,16) -58.4596 calculate D2E/DX2 analytically ! ! D44 D(14,13,15,17) 61.312 calculate D2E/DX2 analytically ! ! D45 D(14,13,15,18) -178.6971 calculate D2E/DX2 analytically ! ! D46 D(19,13,15,16) 57.7589 calculate D2E/DX2 analytically ! ! D47 D(19,13,15,17) 177.5304 calculate D2E/DX2 analytically ! ! D48 D(19,13,15,18) -62.4787 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.012740 0.028731 -0.010528 2 6 0 -0.003984 -0.008167 1.504523 3 6 0 1.209321 -0.018165 2.208861 4 6 0 1.232617 -0.030441 3.603169 5 6 0 0.036294 -0.034578 4.324223 6 6 0 -1.178478 -0.028431 3.638264 7 6 0 -1.195206 -0.016016 2.241827 8 1 0 -2.147089 -0.016142 1.715122 9 1 0 -2.115751 -0.036108 4.189010 10 1 0 0.051981 -0.047018 5.410843 11 1 0 2.184896 -0.042033 4.127497 12 1 0 2.146631 -0.022154 1.655701 13 6 0 0.325607 1.412920 -0.608239 14 1 0 0.423844 1.303897 -1.696734 15 6 0 -0.711055 2.495564 -0.295210 16 1 0 -0.425963 3.454822 -0.742045 17 1 0 -1.697676 2.224212 -0.691796 18 1 0 -0.817060 2.646141 0.784571 19 1 0 1.310777 1.729396 -0.239759 20 1 0 0.711848 -0.701995 -0.394120 21 1 0 -0.997468 -0.287729 -0.379242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515525 0.000000 3 C 2.534032 1.402961 0.000000 4 C 3.822724 2.435979 1.394557 0.000000 5 C 4.335490 2.820111 2.418888 1.396827 0.000000 6 C 3.830914 2.435713 2.782963 2.411351 1.395080 7 C 2.544275 1.400960 2.404753 2.783484 2.419361 8 H 2.745055 2.153443 3.392531 3.871349 3.402192 9 H 4.697124 3.415671 3.870066 3.399236 2.156289 10 H 5.422287 3.906914 3.404844 2.159135 1.086805 11 H 4.685921 3.416480 2.152553 1.087148 2.157603 12 H 2.727965 2.155968 1.088371 2.151307 3.402159 13 C 1.545224 2.567466 3.281006 4.543337 5.148604 14 H 2.158691 3.486057 4.197439 5.524811 6.180100 15 C 2.579525 3.163488 4.034482 5.035465 5.319709 16 H 3.527602 4.149389 4.841863 5.811955 6.169008 17 H 2.850136 3.560327 4.678963 5.667168 5.767948 18 H 2.851307 2.867887 3.637767 4.394287 4.521460 19 H 2.167143 2.791101 3.009984 4.227438 5.056268 20 H 1.098239 2.144448 2.736897 4.086624 4.812959 21 H 1.098083 2.147960 3.411869 4.571550 4.822378 6 7 8 9 10 6 C 0.000000 7 C 1.396592 0.000000 8 H 2.153332 1.087888 0.000000 9 H 1.087134 2.153910 2.474167 0.000000 10 H 2.157872 3.405745 4.300607 2.488385 0.000000 11 H 3.398797 3.870596 4.958460 4.301091 2.489243 12 H 3.871298 3.392854 4.294136 4.958402 4.299915 13 C 4.729963 3.532365 3.681636 5.574361 6.199648 14 H 5.727543 4.458224 4.471349 6.548827 7.244371 15 C 4.696941 3.602637 3.523108 5.337673 6.293329 16 H 5.646808 4.641330 4.587759 6.273538 7.095727 17 H 4.908502 3.725217 3.318796 5.395007 6.742551 18 H 3.927789 3.058377 3.118117 4.524517 5.423166 19 H 4.932080 3.935059 4.338814 5.871294 6.055537 20 H 4.504125 3.325002 3.618400 5.426214 5.878947 21 H 4.029932 2.642524 2.404526 4.709861 5.889344 11 12 13 14 15 11 H 0.000000 12 H 2.472171 0.000000 13 C 5.291600 3.240523 0.000000 14 H 6.231733 3.995651 1.098344 0.000000 15 C 5.863980 4.279173 1.531265 2.161559 0.000000 16 H 6.538885 4.945381 2.179937 2.502016 1.095954 17 H 6.590585 5.033449 2.181479 2.521454 1.097422 18 H 5.235759 4.081928 2.183218 3.081938 1.095371 19 H 4.793221 2.712812 1.098406 1.757975 2.162843 20 H 4.801087 2.592789 2.160531 2.409015 3.501259 21 H 5.522544 3.754582 2.166835 2.507825 2.799252 16 17 18 19 20 16 H 0.000000 17 H 1.770362 0.000000 18 H 1.771293 1.770076 0.000000 19 H 2.499130 3.082203 2.533252 0.000000 20 H 4.323748 3.802250 3.864827 2.508826 0.000000 21 H 3.803279 2.626372 3.161424 3.068590 1.758863 21 21 H 0.000000 Stoichiometry C9H12 Framework group C1[X(C9H12)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435983 -0.367642 1.006840 2 6 0 -0.012254 -0.173998 0.524849 3 6 0 0.717120 -1.255336 0.008109 4 6 0 2.020430 -1.087555 -0.458818 5 6 0 2.623599 0.171615 -0.416353 6 6 0 1.912635 1.256146 0.098011 7 6 0 0.607674 1.081728 0.563979 8 1 0 0.062411 1.932059 0.967868 9 1 0 2.373609 2.239808 0.140124 10 1 0 3.640198 0.304189 -0.777041 11 1 0 2.567739 -1.940949 -0.851325 12 1 0 0.258119 -2.241708 -0.022572 13 6 0 -2.472922 -0.500834 -0.131023 14 1 0 -3.440760 -0.768521 0.313941 15 6 0 -2.633029 0.765028 -0.977621 16 1 0 -3.379058 0.619125 -1.767096 17 1 0 -2.961182 1.612647 -0.362648 18 1 0 -1.688772 1.047378 -1.455632 19 1 0 -2.187321 -1.341883 -0.777215 20 1 0 -1.486829 -1.270010 1.630761 21 1 0 -1.721782 0.472948 1.652992 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2790737 1.0369708 0.9317082 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5762558908 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 4.71D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/385204/Gau-16858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -350.193465887 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 159 NOA= 33 NOB= 33 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.30D-15 1.52D-09 XBig12= 1.07D+02 4.86D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.30D-15 1.52D-09 XBig12= 1.66D+01 6.69D-01. 63 vectors produced by pass 2 Test12= 6.30D-15 1.52D-09 XBig12= 1.37D-01 4.45D-02. 63 vectors produced by pass 3 Test12= 6.30D-15 1.52D-09 XBig12= 2.82D-04 1.99D-03. 63 vectors produced by pass 4 Test12= 6.30D-15 1.52D-09 XBig12= 1.87D-07 4.37D-05. 33 vectors produced by pass 5 Test12= 6.30D-15 1.52D-09 XBig12= 9.92D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.52D-09 XBig12= 5.68D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 351 with 66 vectors. Isotropic polarizability for W= 0.000000 88.65 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18977 -10.18505 -10.18475 -10.18350 -10.18342 Alpha occ. eigenvalues -- -10.18239 -10.18231 -10.18159 -10.16931 -0.84922 Alpha occ. eigenvalues -- -0.78946 -0.73727 -0.73719 -0.67400 -0.60313 Alpha occ. eigenvalues -- -0.59549 -0.56332 -0.50445 -0.46108 -0.45357 Alpha occ. eigenvalues -- -0.43866 -0.42754 -0.41303 -0.39835 -0.38392 Alpha occ. eigenvalues -- -0.36092 -0.35181 -0.33978 -0.33283 -0.32576 Alpha occ. eigenvalues -- -0.31885 -0.24390 -0.23560 Alpha virt. eigenvalues -- 0.00344 0.00620 0.09151 0.10938 0.12415 Alpha virt. eigenvalues -- 0.13900 0.15443 0.16107 0.16521 0.16887 Alpha virt. eigenvalues -- 0.17457 0.19118 0.19156 0.20083 0.20525 Alpha virt. eigenvalues -- 0.23504 0.24736 0.27499 0.31121 0.32896 Alpha virt. eigenvalues -- 0.34038 0.35401 0.45861 0.51029 0.51520 Alpha virt. eigenvalues -- 0.53017 0.53947 0.54730 0.56210 0.56875 Alpha virt. eigenvalues -- 0.58716 0.60045 0.60132 0.60998 0.61850 Alpha virt. eigenvalues -- 0.62419 0.64514 0.65176 0.66815 0.69492 Alpha virt. eigenvalues -- 0.70677 0.75973 0.76717 0.78466 0.82999 Alpha virt. eigenvalues -- 0.83615 0.84128 0.84719 0.86058 0.86415 Alpha virt. eigenvalues -- 0.89459 0.91094 0.92485 0.93727 0.94741 Alpha virt. eigenvalues -- 0.95053 0.96397 0.97256 1.00914 1.01168 Alpha virt. eigenvalues -- 1.03638 1.08069 1.12191 1.15595 1.17534 Alpha virt. eigenvalues -- 1.20397 1.26597 1.29516 1.38357 1.43894 Alpha virt. eigenvalues -- 1.44142 1.44812 1.48974 1.49764 1.52086 Alpha virt. eigenvalues -- 1.53429 1.59314 1.61581 1.67302 1.78909 Alpha virt. eigenvalues -- 1.80950 1.82714 1.86311 1.90149 1.91844 Alpha virt. eigenvalues -- 1.93721 1.95102 1.97908 1.99957 2.04435 Alpha virt. eigenvalues -- 2.06222 2.06601 2.14376 2.14988 2.15865 Alpha virt. eigenvalues -- 2.20430 2.21683 2.26894 2.29678 2.30867 Alpha virt. eigenvalues -- 2.32343 2.32935 2.39324 2.42536 2.44748 Alpha virt. eigenvalues -- 2.57995 2.58231 2.60539 2.66556 2.68273 Alpha virt. eigenvalues -- 2.72839 2.74736 2.75343 2.77714 2.89531 Alpha virt. eigenvalues -- 3.05767 3.41330 4.09561 4.12194 4.12877 Alpha virt. eigenvalues -- 4.17772 4.32771 4.33906 4.41837 4.51109 Alpha virt. eigenvalues -- 4.70610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.149798 0.361527 -0.062022 0.006294 0.000352 0.006971 2 C 0.361527 4.629977 0.541133 -0.017836 -0.034531 -0.020537 3 C -0.062022 0.541133 4.973127 0.525542 -0.035152 -0.047389 4 C 0.006294 -0.017836 0.525542 4.867430 0.548483 -0.026897 5 C 0.000352 -0.034531 -0.035152 0.548483 4.855440 0.552443 6 C 0.006971 -0.020537 -0.047389 -0.026897 0.552443 4.874352 7 C -0.053028 0.550930 -0.039649 -0.046688 -0.035417 0.518125 8 H -0.010612 -0.043372 0.006512 0.000362 0.004868 -0.047534 9 H -0.000177 0.003727 0.000842 0.004607 -0.043630 0.355780 10 H 0.000007 0.000745 0.004647 -0.043140 0.358279 -0.043246 11 H -0.000179 0.003637 -0.040001 0.356124 -0.043454 0.004606 12 H -0.008948 -0.047236 0.354438 -0.046343 0.004869 0.000383 13 C 0.361883 -0.040659 -0.004214 0.000055 0.000017 -0.000150 14 H -0.033290 0.004886 0.000094 0.000003 0.000000 0.000002 15 C -0.047880 -0.005125 -0.000636 -0.000006 0.000011 -0.000100 16 H 0.004491 0.000133 0.000000 -0.000001 0.000000 0.000002 17 H -0.003542 -0.000762 0.000043 0.000000 0.000000 0.000007 18 H -0.006235 0.007106 0.000574 -0.000070 -0.000033 0.000078 19 H -0.039729 -0.007208 0.004436 -0.000127 -0.000003 0.000004 20 H 0.358537 -0.029605 -0.006085 0.000050 0.000019 -0.000225 21 H 0.360452 -0.034825 0.004716 -0.000199 0.000004 0.000188 7 8 9 10 11 12 1 C -0.053028 -0.010612 -0.000177 0.000007 -0.000179 -0.008948 2 C 0.550930 -0.043372 0.003727 0.000745 0.003637 -0.047236 3 C -0.039649 0.006512 0.000842 0.004647 -0.040001 0.354438 4 C -0.046688 0.000362 0.004607 -0.043140 0.356124 -0.046343 5 C -0.035417 0.004868 -0.043630 0.358279 -0.043454 0.004869 6 C 0.518125 -0.047534 0.355780 -0.043246 0.004606 0.000383 7 C 4.966710 0.353162 -0.039484 0.004628 0.000855 0.006223 8 H 0.353162 0.613028 -0.005684 -0.000183 0.000018 -0.000184 9 H -0.039484 -0.005684 0.602991 -0.005623 -0.000192 0.000018 10 H 0.004628 -0.000183 -0.005623 0.603186 -0.005537 -0.000185 11 H 0.000855 0.000018 -0.000192 -0.005537 0.602988 -0.005720 12 H 0.006223 -0.000184 0.000018 -0.000185 -0.005720 0.614960 13 C -0.002470 0.000124 0.000001 0.000000 0.000000 0.000582 14 H -0.000061 -0.000023 0.000000 0.000000 0.000000 -0.000106 15 C 0.000527 0.000198 -0.000001 0.000000 0.000000 0.000055 16 H -0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000251 0.000336 0.000000 0.000000 0.000000 0.000001 18 H 0.003130 0.000072 -0.000006 0.000000 -0.000001 -0.000010 19 H 0.000126 0.000024 0.000000 0.000000 0.000004 0.001803 20 H 0.003273 0.000047 0.000003 0.000000 -0.000004 0.003851 21 H -0.005376 0.006943 -0.000008 0.000000 0.000003 0.000049 13 14 15 16 17 18 1 C 0.361883 -0.033290 -0.047880 0.004491 -0.003542 -0.006235 2 C -0.040659 0.004886 -0.005125 0.000133 -0.000762 0.007106 3 C -0.004214 0.000094 -0.000636 0.000000 0.000043 0.000574 4 C 0.000055 0.000003 -0.000006 -0.000001 0.000000 -0.000070 5 C 0.000017 0.000000 0.000011 0.000000 0.000000 -0.000033 6 C -0.000150 0.000002 -0.000100 0.000002 0.000007 0.000078 7 C -0.002470 -0.000061 0.000527 -0.000001 0.000251 0.003130 8 H 0.000124 -0.000023 0.000198 0.000001 0.000336 0.000072 9 H 0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000006 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 12 H 0.000582 -0.000106 0.000055 0.000000 0.000001 -0.000010 13 C 4.980742 0.367169 0.379166 -0.028620 -0.036844 -0.034691 14 H 0.367169 0.614236 -0.039413 -0.002797 -0.004370 0.005251 15 C 0.379166 -0.039413 5.070425 0.373099 0.376264 0.377497 16 H -0.028620 -0.002797 0.373099 0.575928 -0.031389 -0.029774 17 H -0.036844 -0.004370 0.376264 -0.031389 0.584233 -0.031841 18 H -0.034691 0.005251 0.377497 -0.029774 -0.031841 0.555742 19 H 0.375961 -0.037120 -0.039260 -0.002966 0.005285 -0.003849 20 H -0.036013 -0.003622 0.005216 -0.000157 -0.000020 0.000065 21 H -0.038120 -0.003128 -0.006093 0.000025 0.004922 -0.000142 19 20 21 1 C -0.039729 0.358537 0.360452 2 C -0.007208 -0.029605 -0.034825 3 C 0.004436 -0.006085 0.004716 4 C -0.000127 0.000050 -0.000199 5 C -0.000003 0.000019 0.000004 6 C 0.000004 -0.000225 0.000188 7 C 0.000126 0.003273 -0.005376 8 H 0.000024 0.000047 0.006943 9 H 0.000000 0.000003 -0.000008 10 H 0.000000 0.000000 0.000000 11 H 0.000004 -0.000004 0.000003 12 H 0.001803 0.003851 0.000049 13 C 0.375961 -0.036013 -0.038120 14 H -0.037120 -0.003622 -0.003128 15 C -0.039260 0.005216 -0.006093 16 H -0.002966 -0.000157 0.000025 17 H 0.005285 -0.000020 0.004922 18 H -0.003849 0.000065 -0.000142 19 H 0.602761 -0.002640 0.005739 20 H -0.002640 0.600580 -0.035364 21 H 0.005739 -0.035364 0.603011 Mulliken charges: 1 1 C -0.344672 2 C 0.177896 3 C -0.180956 4 C -0.127644 5 C -0.132565 6 C -0.126864 7 C -0.185766 8 H 0.121896 9 H 0.126834 10 H 0.126422 11 H 0.126853 12 H 0.121499 13 C -0.243920 14 H 0.132288 15 C -0.443947 16 H 0.142027 17 H 0.137428 18 H 0.157137 19 H 0.136760 20 H 0.142093 21 H 0.137202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065377 2 C 0.177896 3 C -0.059457 4 C -0.000791 5 C -0.006144 6 C -0.000030 7 C -0.063870 13 C 0.025128 15 C -0.007355 APT charges: 1 1 C 0.124498 2 C 0.050294 3 C -0.056618 4 C 0.007812 5 C -0.041864 6 C 0.012430 7 C -0.060962 8 H 0.013686 9 H 0.008166 10 H 0.011709 11 H 0.007713 12 H 0.013982 13 C 0.148333 14 H -0.076625 15 C 0.062468 16 H -0.035371 17 H -0.028565 18 H -0.009378 19 H -0.044794 20 H -0.061034 21 H -0.045878 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017586 2 C 0.050294 3 C -0.042637 4 C 0.015524 5 C -0.030155 6 C 0.020595 7 C -0.047275 13 C 0.026914 15 C -0.010846 Electronic spatial extent (au): = 1372.7720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2447 Y= -0.0884 Z= 0.0275 Tot= 0.2616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3446 YY= -51.8525 ZZ= -56.9977 XY= 0.6127 XZ= -2.2492 YZ= 1.2942 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3870 YY= 1.8791 ZZ= -3.2661 XY= 0.6127 XZ= -2.2492 YZ= 1.2942 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9545 YYY= -0.5944 ZZZ= -0.1519 XYY= 3.8923 XXY= 0.9959 XXZ= -5.8151 XZZ= -4.3538 YZZ= -0.3325 YYZ= 1.0238 XYZ= 1.2025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1268.7928 YYYY= -352.9878 ZZZZ= -216.8253 XXXY= 6.5196 XXXZ= -22.6612 YYYX= 3.6108 YYYZ= 7.9221 ZZZX= 0.2457 ZZZY= -0.1044 XXYY= -270.5543 XXZZ= -256.1753 YYZZ= -98.3133 XXYZ= 5.2478 YYXZ= -6.0325 ZZXY= -0.9748 N-N= 4.175762558908D+02 E-N=-1.644832393373D+03 KE= 3.466743704394D+02 Exact polarizability: 112.809 3.841 93.957 -14.200 6.794 59.196 Approx polarizability: 158.946 7.275 156.339 -28.722 15.762 88.114 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.7587 -9.4231 -0.0010 -0.0009 -0.0002 11.6554 Low frequencies --- 38.5804 84.5006 144.0012 Diagonal vibrational polarizability: 1.8887355 0.8266775 3.8578591 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 -- 38.1971 84.3897 143.9894 Red. masses -- 3.0551 3.0193 1.7633 Frc consts -- 0.0026 0.0127 0.0215 IR Inten -- 0.0083 0.0819 0.1414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.04 0.02 0.07 -0.08 0.01 -0.03 -0.02 2 6 0.00 -0.07 -0.01 0.02 0.05 -0.09 -0.01 -0.02 -0.09 3 6 0.09 -0.07 0.12 0.01 0.03 -0.05 0.03 -0.01 -0.07 4 6 0.09 -0.03 0.13 0.05 -0.03 0.05 0.06 0.01 0.02 5 6 0.00 0.02 0.00 0.11 -0.06 0.11 0.05 0.02 0.09 6 6 -0.09 0.02 -0.13 0.11 -0.03 0.04 0.00 0.01 0.02 7 6 -0.09 -0.02 -0.13 0.06 0.03 -0.06 -0.03 -0.01 -0.07 8 1 -0.15 -0.02 -0.23 0.07 0.05 -0.09 -0.07 -0.02 -0.09 9 1 -0.16 0.06 -0.23 0.15 -0.05 0.08 -0.02 0.01 0.06 10 1 0.00 0.05 0.01 0.14 -0.10 0.20 0.09 0.02 0.18 11 1 0.16 -0.03 0.24 0.05 -0.05 0.09 0.10 0.02 0.06 12 1 0.16 -0.11 0.22 -0.02 0.04 -0.08 0.05 -0.01 -0.11 13 6 0.01 0.05 -0.07 -0.02 -0.04 -0.02 -0.12 0.05 0.10 14 1 0.01 -0.03 -0.12 0.05 -0.24 0.02 -0.12 0.27 0.25 15 6 -0.01 0.18 0.13 -0.31 -0.01 0.08 0.01 -0.01 -0.01 16 1 -0.01 0.30 0.11 -0.29 -0.10 0.08 -0.24 0.10 0.20 17 1 -0.02 0.08 0.27 -0.48 -0.13 0.15 0.42 0.16 -0.04 18 1 -0.02 0.28 0.17 -0.37 0.23 0.08 -0.03 -0.34 -0.29 19 1 0.02 0.16 -0.20 0.08 0.05 -0.10 -0.36 -0.07 0.16 20 1 -0.01 -0.20 -0.17 0.06 0.11 -0.01 0.05 -0.05 -0.05 21 1 0.00 -0.20 0.07 0.01 0.10 -0.12 0.09 -0.05 0.05 4 5 6 A A A Frequencies -- 239.6710 260.6863 360.6130 Red. masses -- 1.7448 1.9347 2.1585 Frc consts -- 0.0591 0.0775 0.1654 IR Inten -- 1.0487 0.0460 0.0676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.00 -0.02 0.00 0.01 0.17 0.05 2 6 0.04 -0.02 0.07 -0.03 0.09 -0.02 0.01 -0.12 -0.01 3 6 0.05 -0.02 0.10 -0.09 0.06 -0.03 0.01 -0.10 -0.08 4 6 0.01 0.00 0.00 -0.07 -0.01 0.01 0.03 0.01 -0.02 5 6 -0.02 0.02 -0.09 -0.01 -0.05 0.06 -0.02 0.03 0.06 6 6 0.02 0.00 0.01 0.01 0.00 -0.01 -0.09 0.01 0.01 7 6 0.05 -0.03 0.10 -0.02 0.08 -0.05 -0.07 -0.10 -0.03 8 1 0.07 -0.03 0.14 0.01 0.11 -0.09 -0.16 -0.14 -0.05 9 1 0.01 0.00 -0.01 0.06 -0.02 -0.03 -0.16 0.04 0.01 10 1 -0.07 0.05 -0.21 0.02 -0.10 0.12 -0.01 0.08 0.12 11 1 0.00 0.01 -0.03 -0.11 -0.04 0.03 0.09 0.06 -0.05 12 1 0.07 -0.03 0.14 -0.15 0.09 -0.03 0.05 -0.11 -0.15 13 6 0.01 0.02 -0.07 0.10 -0.11 -0.06 0.11 0.01 0.00 14 1 0.03 -0.02 -0.04 0.09 -0.24 -0.15 0.10 -0.11 -0.08 15 6 -0.11 0.01 -0.06 0.08 -0.02 0.10 0.01 0.01 0.02 16 1 -0.49 0.11 0.28 -0.23 0.24 0.34 -0.11 0.02 0.13 17 1 0.32 0.11 0.04 0.50 0.00 0.30 0.09 0.01 0.08 18 1 -0.27 -0.19 -0.50 -0.02 -0.18 -0.20 -0.06 0.02 -0.11 19 1 0.01 0.04 -0.08 0.23 -0.02 -0.12 0.27 0.05 0.02 20 1 -0.07 0.01 -0.05 0.09 -0.02 0.01 -0.16 0.40 0.36 21 1 -0.03 0.01 -0.05 -0.11 -0.04 -0.02 0.12 0.44 -0.26 7 8 9 A A A Frequencies -- 397.1577 417.8350 497.2261 Red. masses -- 2.3028 2.9994 3.7548 Frc consts -- 0.2140 0.3085 0.5469 IR Inten -- 0.2333 0.0084 3.2132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 -0.11 0.00 0.01 0.00 -0.19 -0.02 0.10 2 6 -0.04 0.01 -0.07 0.00 -0.01 0.00 -0.02 -0.06 0.26 3 6 0.04 0.00 0.04 0.08 -0.05 0.19 0.03 0.08 -0.01 4 6 0.05 0.01 0.04 -0.07 0.04 -0.20 0.03 0.09 -0.11 5 6 0.01 0.03 -0.10 0.00 0.00 0.00 0.22 -0.01 0.09 6 6 0.04 -0.01 0.03 0.07 -0.04 0.19 0.04 -0.03 -0.14 7 6 0.05 -0.03 0.04 -0.08 0.04 -0.20 0.05 -0.05 -0.04 8 1 0.08 -0.03 0.10 -0.17 0.08 -0.41 0.07 0.07 -0.26 9 1 0.04 -0.01 0.07 0.15 -0.09 0.42 -0.11 0.06 -0.31 10 1 -0.03 0.06 -0.20 0.00 0.00 0.01 0.25 -0.03 0.17 11 1 0.06 0.00 0.09 -0.15 0.09 -0.41 -0.13 0.08 -0.31 12 1 0.09 -0.03 0.08 0.17 -0.10 0.41 0.06 0.08 -0.27 13 6 -0.15 -0.12 -0.03 0.00 0.00 0.00 -0.10 -0.03 -0.05 14 1 -0.15 -0.03 0.02 0.00 0.00 0.00 -0.15 -0.07 -0.16 15 6 0.07 -0.02 0.11 0.01 0.00 0.01 -0.01 0.01 -0.01 16 1 0.15 0.28 -0.02 0.01 0.01 0.00 -0.01 0.12 -0.03 17 1 0.16 -0.09 0.25 0.00 0.00 0.01 0.05 0.01 0.03 18 1 0.19 -0.09 0.31 0.01 0.00 0.01 0.02 -0.05 0.02 19 1 -0.21 -0.15 -0.03 0.00 0.00 0.00 -0.02 0.00 -0.05 20 1 -0.09 0.29 0.19 0.00 0.02 0.02 -0.32 0.02 0.15 21 1 -0.10 0.28 -0.37 0.00 0.02 -0.02 -0.25 0.03 0.01 10 11 12 A A A Frequencies -- 576.4764 636.8303 715.5632 Red. masses -- 2.8864 6.2926 1.9339 Frc consts -- 0.5652 1.5036 0.5834 IR Inten -- 3.9962 0.0299 21.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.17 -0.01 0.04 0.00 0.00 -0.01 0.00 2 6 0.17 -0.01 0.11 -0.01 0.13 0.03 0.05 -0.02 0.11 3 6 0.01 -0.07 0.04 0.21 0.23 -0.03 -0.03 0.02 -0.08 4 6 -0.07 -0.05 -0.08 0.25 -0.20 -0.14 0.05 -0.04 0.14 5 6 -0.08 -0.04 0.16 0.01 -0.14 -0.03 -0.04 0.02 -0.08 6 6 -0.05 0.09 -0.06 -0.23 -0.27 0.03 0.06 -0.02 0.14 7 6 0.02 0.08 0.07 -0.23 0.17 0.13 -0.03 0.03 -0.08 8 1 -0.13 0.06 -0.09 -0.11 0.26 0.09 -0.18 0.11 -0.46 9 1 -0.05 0.10 -0.34 -0.10 -0.32 -0.05 -0.04 0.03 -0.15 10 1 -0.09 -0.06 0.15 -0.01 0.29 0.06 -0.20 0.11 -0.51 11 1 -0.09 0.06 -0.34 0.11 -0.30 -0.13 -0.05 0.03 -0.16 12 1 -0.17 0.02 -0.11 0.08 0.29 0.03 -0.19 0.10 -0.47 13 6 -0.05 -0.04 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 14 1 0.02 0.22 0.27 0.00 0.01 0.01 0.01 0.07 0.04 15 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.12 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 -0.02 -0.08 0.11 0.00 0.00 0.00 -0.02 -0.02 0.02 18 1 0.04 0.03 0.12 0.00 0.01 0.00 -0.02 0.04 -0.01 19 1 -0.40 -0.17 -0.02 0.00 0.00 0.02 -0.09 -0.04 0.00 20 1 0.05 0.10 -0.04 -0.01 0.09 0.07 -0.05 0.01 0.04 21 1 0.06 0.08 -0.29 -0.02 0.08 -0.07 -0.02 0.01 -0.04 13 14 15 A A A Frequencies -- 755.9781 761.2981 833.4691 Red. masses -- 1.8997 1.7407 1.7888 Frc consts -- 0.6397 0.5944 0.7321 IR Inten -- 4.1413 27.2881 3.7132 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.07 0.01 0.03 -0.05 -0.08 -0.06 0.13 2 6 -0.06 -0.01 0.03 -0.08 0.02 -0.13 -0.04 0.02 -0.10 3 6 -0.04 0.09 0.03 0.01 0.01 0.09 0.03 -0.05 0.00 4 6 -0.06 0.10 0.04 -0.02 0.04 0.02 0.04 -0.06 -0.03 5 6 0.09 0.01 -0.04 0.08 -0.01 0.08 -0.02 -0.02 0.07 6 6 -0.04 -0.10 -0.02 -0.02 -0.05 0.00 0.04 0.07 0.00 7 6 -0.03 -0.08 -0.02 0.01 -0.07 0.07 0.02 0.05 0.02 8 1 0.05 -0.05 0.02 -0.05 -0.01 -0.15 0.05 0.02 0.12 9 1 -0.12 -0.07 0.13 -0.27 0.08 -0.44 0.06 0.07 -0.19 10 1 0.12 -0.02 0.05 -0.13 0.11 -0.45 -0.14 0.04 -0.24 11 1 -0.15 -0.01 0.14 -0.24 0.11 -0.43 0.04 0.03 -0.22 12 1 0.03 0.06 0.04 -0.04 0.04 -0.12 0.04 -0.06 0.07 13 6 0.11 0.00 -0.02 0.02 0.03 0.04 0.04 -0.04 -0.03 14 1 0.10 0.48 0.26 0.04 -0.12 -0.01 -0.11 0.37 -0.09 15 6 0.03 -0.01 0.00 0.01 -0.02 0.03 0.03 0.03 -0.05 16 1 -0.09 -0.08 0.13 0.03 -0.09 0.02 -0.14 0.01 0.12 17 1 -0.13 -0.20 0.19 0.02 0.05 -0.07 -0.13 -0.21 0.21 18 1 -0.13 0.33 -0.10 0.03 -0.10 0.01 -0.16 0.43 -0.18 19 1 -0.36 -0.26 0.12 0.15 0.10 0.00 -0.18 -0.25 0.16 20 1 -0.01 0.04 0.01 0.12 -0.05 -0.16 -0.06 0.03 0.24 21 1 -0.01 0.05 -0.19 0.06 -0.05 0.08 -0.10 0.04 -0.01 16 17 18 A A A Frequencies -- 861.2752 874.2457 907.2004 Red. masses -- 1.2528 2.2653 1.4322 Frc consts -- 0.5475 1.0201 0.6945 IR Inten -- 0.0128 0.2535 1.1941 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.16 0.11 -0.11 -0.05 -0.12 -0.06 2 6 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.02 -0.01 -0.01 3 6 0.03 -0.01 0.07 0.02 -0.06 0.00 0.01 0.01 0.01 4 6 0.02 -0.01 0.07 0.05 -0.05 -0.02 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.01 -0.01 0.00 6 6 -0.03 0.01 -0.07 0.02 0.05 -0.02 0.03 0.03 0.00 7 6 -0.03 0.01 -0.07 0.01 0.01 0.00 0.01 0.03 0.02 8 1 0.18 -0.10 0.45 -0.01 0.02 -0.04 -0.01 0.05 -0.03 9 1 0.17 -0.10 0.44 0.10 0.00 0.11 0.07 0.02 -0.05 10 1 0.00 0.00 0.00 0.04 -0.01 0.17 0.01 -0.05 0.02 11 1 -0.18 0.10 -0.44 0.11 0.00 -0.06 0.00 -0.02 0.03 12 1 -0.18 0.10 -0.45 -0.04 -0.03 -0.19 -0.01 0.02 0.00 13 6 -0.01 -0.01 0.00 0.07 0.12 0.01 0.04 0.04 0.04 14 1 0.00 -0.04 0.00 0.04 0.21 0.00 0.02 0.00 -0.02 15 6 0.00 0.01 0.00 0.05 -0.14 0.10 0.03 0.02 0.08 16 1 0.01 0.00 -0.01 -0.04 -0.26 0.21 0.05 -0.50 0.16 17 1 0.01 0.03 -0.03 -0.04 -0.22 0.17 -0.11 0.24 -0.32 18 1 0.01 -0.02 0.00 -0.05 0.03 0.01 -0.05 -0.12 -0.15 19 1 0.00 0.02 -0.03 0.08 0.00 0.17 -0.09 0.22 -0.25 20 1 0.02 0.02 0.05 -0.24 -0.18 -0.52 -0.16 0.13 0.30 21 1 0.02 0.02 -0.03 -0.22 -0.18 0.24 -0.09 0.15 -0.42 19 20 21 A A A Frequencies -- 925.9592 965.8123 993.2352 Red. masses -- 1.4344 1.3470 1.2417 Frc consts -- 0.7246 0.7403 0.7217 IR Inten -- 2.0627 0.0229 0.1612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 -0.09 0.03 -0.02 0.08 -0.01 0.01 -0.03 4 6 0.00 0.00 0.00 -0.03 0.02 -0.08 0.03 -0.01 0.07 5 6 0.04 -0.02 0.09 0.00 0.00 0.00 -0.03 0.02 -0.08 6 6 0.00 0.00 0.00 0.03 -0.02 0.08 0.03 -0.02 0.07 7 6 -0.04 0.02 -0.09 -0.03 0.02 -0.08 -0.01 0.01 -0.04 8 1 0.19 -0.11 0.49 0.17 -0.10 0.44 0.11 -0.06 0.28 9 1 0.00 -0.01 0.02 -0.17 0.10 -0.44 -0.18 0.11 -0.47 10 1 -0.21 0.12 -0.54 0.00 0.00 0.00 0.19 -0.11 0.49 11 1 0.00 0.00 0.00 0.18 -0.10 0.46 -0.18 0.10 -0.46 12 1 0.19 -0.10 0.47 -0.17 0.10 -0.45 0.10 -0.06 0.27 13 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 14 1 0.04 0.00 0.06 0.00 0.00 0.00 0.00 0.01 0.01 15 6 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.03 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.02 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.03 -0.10 0.05 0.00 0.00 0.01 0.00 -0.02 0.01 19 1 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 -0.11 -0.02 -0.09 0.00 0.00 -0.01 -0.02 0.00 -0.01 21 1 -0.04 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 1018.0636 1047.8343 1061.6149 Red. masses -- 6.2054 2.2137 2.1032 Frc consts -- 3.7894 1.4320 1.3966 IR Inten -- 0.1802 0.7112 1.7205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.07 0.00 -0.07 -0.06 0.00 -0.03 2 6 -0.02 -0.01 0.01 -0.07 0.01 0.03 0.00 0.01 0.00 3 6 0.15 0.37 0.02 -0.03 0.00 0.01 0.05 -0.06 -0.03 4 6 0.03 -0.06 -0.02 0.04 -0.11 -0.04 -0.01 0.14 0.04 5 6 -0.35 -0.05 0.12 0.05 0.02 -0.01 -0.13 -0.01 0.05 6 6 0.02 0.07 0.01 0.03 0.10 0.01 -0.01 -0.16 -0.03 7 6 0.19 -0.32 -0.15 -0.01 -0.04 -0.01 0.05 0.05 -0.01 8 1 0.15 -0.37 -0.13 -0.08 -0.10 0.03 0.31 0.23 -0.05 9 1 -0.02 0.07 0.02 -0.10 0.17 0.07 0.27 -0.29 -0.17 10 1 -0.36 -0.06 0.12 0.05 0.05 0.00 -0.14 0.01 0.06 11 1 -0.03 -0.08 -0.01 -0.03 -0.17 -0.03 0.28 0.38 -0.03 12 1 0.11 0.40 0.07 -0.12 0.04 0.07 0.31 -0.17 -0.15 13 6 -0.01 0.01 -0.01 0.12 -0.10 0.13 0.05 -0.06 0.07 14 1 -0.02 0.01 -0.04 0.31 -0.17 0.50 0.12 -0.08 0.20 15 6 0.00 -0.01 0.00 -0.05 0.12 -0.06 -0.01 0.07 -0.03 16 1 -0.01 -0.01 0.01 0.06 0.23 -0.19 0.02 0.06 -0.06 17 1 0.00 -0.03 0.02 0.08 0.23 -0.14 0.01 0.12 -0.09 18 1 -0.01 0.01 0.00 0.06 -0.03 0.04 0.01 0.02 -0.02 19 1 0.02 0.00 0.02 0.03 -0.18 0.19 0.02 -0.10 0.10 20 1 -0.01 -0.01 0.00 -0.05 -0.03 -0.12 -0.03 -0.02 -0.06 21 1 0.08 0.02 0.01 -0.33 -0.08 -0.08 -0.22 -0.05 -0.03 25 26 27 A A A Frequencies -- 1078.8314 1107.9578 1134.6821 Red. masses -- 1.5689 1.7815 1.4844 Frc consts -- 1.0758 1.2885 1.1260 IR Inten -- 2.9813 0.8312 4.0419 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.02 0.03 -0.03 0.10 -0.02 -0.09 -0.06 2 6 0.02 0.07 0.03 -0.06 0.03 -0.04 0.02 0.00 0.00 3 6 -0.05 -0.06 0.00 -0.03 -0.03 0.02 -0.08 -0.01 0.02 4 6 0.03 -0.04 -0.02 0.03 -0.02 -0.02 0.03 -0.02 -0.02 5 6 0.00 0.06 0.01 -0.02 0.03 0.01 0.00 0.05 0.01 6 6 -0.04 -0.04 0.01 -0.01 -0.02 0.00 -0.04 -0.04 0.01 7 6 0.05 -0.06 -0.04 0.05 -0.01 0.00 0.07 0.01 -0.03 8 1 0.17 0.01 -0.04 0.17 0.13 -0.12 0.34 0.20 -0.07 9 1 -0.22 0.03 0.09 -0.05 -0.01 0.02 -0.17 0.01 0.07 10 1 -0.01 0.33 0.07 -0.02 0.21 0.06 -0.01 0.37 0.08 11 1 0.16 0.04 -0.05 0.14 0.06 -0.05 0.14 0.05 -0.04 12 1 -0.21 0.01 0.10 -0.13 0.01 0.00 -0.38 0.12 0.18 13 6 -0.04 -0.07 -0.03 0.09 0.08 -0.12 -0.02 0.04 0.08 14 1 -0.09 0.05 -0.08 0.23 0.20 0.27 -0.06 -0.12 -0.12 15 6 0.04 0.05 0.04 -0.10 -0.08 0.03 0.01 -0.02 -0.05 16 1 0.01 -0.32 0.14 0.11 0.19 -0.21 -0.07 0.14 0.00 17 1 -0.13 0.15 -0.19 0.18 0.03 0.02 0.02 -0.16 0.15 18 1 -0.08 0.05 -0.19 0.14 -0.39 0.30 -0.01 0.15 0.01 19 1 -0.19 0.00 -0.20 -0.29 0.05 -0.24 0.26 0.04 0.20 20 1 0.44 0.00 -0.05 -0.18 -0.01 0.10 -0.23 0.02 0.08 21 1 -0.32 -0.11 0.11 -0.15 0.03 -0.05 0.29 0.08 -0.14 28 29 30 A A A Frequencies -- 1192.0015 1214.0608 1230.5650 Red. masses -- 1.0994 1.1489 2.5615 Frc consts -- 0.9203 0.9977 2.2853 IR Inten -- 0.0601 0.1712 1.4421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 -0.02 0.05 2 6 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.29 0.05 -0.12 3 6 0.00 -0.01 0.00 -0.05 0.02 0.02 0.04 0.01 -0.01 4 6 -0.03 -0.03 0.01 0.04 0.03 -0.01 -0.07 0.06 0.04 5 6 0.00 0.06 0.02 0.01 0.00 0.00 0.02 0.00 -0.01 6 6 0.04 -0.02 -0.02 0.05 -0.02 -0.02 -0.06 -0.07 0.01 7 6 0.00 -0.01 0.00 -0.05 -0.03 0.01 0.04 -0.01 -0.01 8 1 -0.12 -0.09 0.02 -0.38 -0.28 0.09 -0.36 -0.32 0.06 9 1 0.41 -0.18 -0.20 0.43 -0.19 -0.21 -0.22 -0.01 0.08 10 1 -0.03 0.66 0.16 0.01 0.00 0.00 0.02 0.01 0.00 11 1 -0.38 -0.29 0.08 0.40 0.29 -0.09 -0.26 -0.07 0.08 12 1 0.14 -0.07 -0.07 -0.41 0.18 0.20 -0.28 0.17 0.15 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.03 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.07 -0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.07 -0.06 17 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.05 0.03 -0.01 18 1 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.05 0.06 19 1 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.05 20 1 0.00 0.00 0.00 0.04 0.01 0.01 -0.28 -0.03 0.03 21 1 0.01 0.00 -0.01 0.01 0.00 0.01 -0.49 -0.07 -0.05 31 32 33 A A A Frequencies -- 1252.1356 1307.5158 1356.1236 Red. masses -- 1.4045 1.2316 3.1264 Frc consts -- 1.2974 1.2405 3.3876 IR Inten -- 0.9127 1.2268 0.5577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.05 0.02 0.05 0.07 -0.05 0.01 2 6 -0.02 0.06 0.04 -0.01 0.00 -0.02 -0.02 0.24 0.04 3 6 0.02 -0.03 -0.02 0.01 0.00 0.00 0.11 -0.06 -0.05 4 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.13 -0.11 0.03 5 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.14 0.03 6 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.14 -0.08 -0.07 7 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.10 -0.09 0.02 8 1 -0.08 -0.08 0.02 -0.01 0.00 -0.02 -0.12 -0.10 0.01 9 1 -0.05 0.03 0.03 0.00 0.00 0.00 -0.27 0.11 0.13 10 1 0.00 -0.06 -0.01 0.00 -0.01 0.00 0.00 -0.05 -0.01 11 1 0.06 0.03 -0.01 -0.01 0.00 0.00 0.27 0.19 -0.07 12 1 0.16 -0.09 -0.07 -0.02 0.01 0.00 0.11 -0.06 -0.07 13 6 0.00 0.10 0.08 -0.07 0.00 0.01 -0.05 0.01 -0.05 14 1 -0.03 -0.05 -0.06 0.23 -0.39 0.43 -0.02 -0.04 -0.02 15 6 0.00 -0.06 -0.07 0.08 -0.02 -0.04 0.01 0.02 0.03 16 1 -0.09 0.20 -0.02 -0.10 -0.01 0.12 0.03 -0.09 0.03 17 1 0.07 -0.24 0.22 -0.11 -0.18 0.09 -0.05 0.07 -0.06 18 1 0.03 0.12 0.12 -0.05 0.26 -0.14 -0.01 -0.06 -0.05 19 1 0.06 0.29 -0.14 -0.14 0.25 -0.35 0.22 -0.23 0.38 20 1 0.53 0.10 0.21 -0.42 -0.06 -0.11 -0.48 -0.05 -0.05 21 1 -0.45 -0.04 -0.22 -0.16 -0.02 0.01 0.09 0.08 -0.14 34 35 36 A A A Frequencies -- 1366.5729 1388.4767 1395.0174 Red. masses -- 1.5480 1.3578 1.3666 Frc consts -- 1.7033 1.5422 1.5669 IR Inten -- 0.2653 3.5285 8.8591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.15 0.02 0.02 0.01 0.03 -0.02 2 6 0.02 -0.03 0.00 -0.04 -0.04 -0.01 -0.01 0.03 0.01 3 6 0.11 -0.03 -0.05 -0.01 0.00 0.00 0.00 0.01 0.00 4 6 -0.03 -0.01 0.01 0.04 0.01 -0.01 -0.02 -0.02 0.00 5 6 -0.01 0.11 0.03 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.00 -0.01 -0.02 0.03 0.01 0.03 -0.01 -0.01 7 6 -0.10 -0.06 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 8 1 0.41 0.32 -0.08 0.16 0.12 -0.05 -0.05 -0.04 0.02 9 1 0.22 -0.09 -0.11 0.17 -0.06 -0.08 -0.08 0.04 0.04 10 1 0.01 -0.33 -0.08 0.00 -0.11 -0.03 0.00 0.07 0.02 11 1 -0.24 -0.16 0.06 -0.09 -0.08 0.02 0.10 0.07 -0.03 12 1 -0.45 0.22 0.23 -0.09 0.04 0.03 0.10 -0.04 -0.04 13 6 0.03 -0.01 0.02 -0.03 0.00 0.03 0.07 -0.08 0.12 14 1 0.02 0.01 0.01 -0.21 0.13 -0.31 -0.25 0.21 -0.41 15 6 0.00 -0.01 -0.01 -0.01 -0.01 0.02 -0.03 -0.04 -0.01 16 1 -0.01 0.02 -0.01 0.02 0.08 -0.03 0.02 0.22 -0.11 17 1 0.03 -0.02 0.03 -0.01 0.09 -0.10 0.10 0.07 -0.08 18 1 0.01 0.02 0.03 -0.04 0.02 -0.02 -0.05 0.15 0.02 19 1 -0.13 0.08 -0.17 0.19 -0.06 0.20 -0.32 0.24 -0.47 20 1 0.15 0.02 0.02 -0.28 -0.10 -0.19 -0.30 -0.04 -0.15 21 1 0.09 -0.01 0.10 -0.62 -0.02 -0.28 0.18 0.01 0.09 37 38 39 A A A Frequencies -- 1442.8014 1501.0310 1516.0925 Red. masses -- 1.2662 2.1407 1.0916 Frc consts -- 1.5530 2.8417 1.4783 IR Inten -- 5.9287 5.3278 2.7357 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.00 -0.03 -0.02 -0.03 0.00 0.06 2 6 -0.01 0.00 0.00 -0.01 0.16 0.04 0.01 0.01 0.00 3 6 0.00 0.00 0.00 -0.08 -0.06 0.02 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.13 0.01 -0.05 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.12 0.03 0.01 0.01 0.00 6 6 0.00 0.00 0.00 -0.13 -0.03 0.04 -0.02 0.00 0.01 7 6 0.00 0.00 0.00 0.09 -0.04 -0.04 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 -0.12 -0.22 0.00 0.00 -0.01 -0.01 9 1 0.00 0.00 0.00 0.27 -0.22 -0.16 0.04 -0.02 -0.02 10 1 0.00 0.01 0.00 0.03 -0.59 -0.14 0.01 -0.04 -0.01 11 1 0.01 0.01 0.00 -0.25 -0.29 0.03 0.01 0.00 0.00 12 1 0.01 0.00 -0.01 0.14 -0.18 -0.09 0.04 -0.02 -0.01 13 6 0.01 -0.03 0.03 0.00 0.00 0.01 0.03 0.04 0.00 14 1 -0.09 0.04 -0.13 -0.01 -0.01 -0.03 0.03 -0.40 -0.20 15 6 -0.02 0.11 -0.08 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 -0.11 -0.52 0.13 0.05 -0.02 -0.05 -0.14 -0.03 0.13 17 1 0.03 -0.28 0.47 0.03 -0.01 0.03 0.03 0.06 -0.08 18 1 0.29 -0.41 0.25 -0.03 0.00 -0.05 0.07 0.08 0.18 19 1 -0.06 0.03 -0.08 -0.03 0.00 -0.01 -0.40 -0.20 0.11 20 1 -0.14 -0.01 -0.04 -0.19 0.08 0.11 0.17 -0.28 -0.36 21 1 -0.06 -0.03 0.02 0.19 -0.05 0.10 0.11 0.34 -0.35 40 41 42 A A A Frequencies -- 1518.9437 1530.5646 1538.1074 Red. masses -- 1.0816 1.0539 1.0770 Frc consts -- 1.4702 1.4547 1.5013 IR Inten -- 0.8808 5.9380 2.6008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 -0.02 0.00 0.03 0.00 0.00 -0.01 2 6 0.00 0.01 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 -0.04 -0.03 0.01 0.00 0.00 0.00 0.06 0.03 -0.01 9 1 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.04 -0.01 -0.02 10 1 0.00 -0.05 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 11 1 -0.02 -0.02 0.01 0.02 0.01 0.00 0.05 0.03 -0.01 12 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 -0.02 13 6 -0.01 -0.05 0.00 -0.02 -0.01 0.01 0.03 0.03 0.02 14 1 -0.03 0.40 0.21 0.00 0.07 0.10 0.00 -0.21 -0.17 15 6 0.03 0.01 -0.01 -0.03 0.01 0.02 0.03 0.03 0.03 16 1 -0.17 0.22 0.12 0.44 -0.24 -0.38 0.16 0.28 -0.17 17 1 -0.37 -0.09 -0.08 0.34 -0.08 0.32 -0.47 -0.25 0.13 18 1 0.09 -0.25 0.00 -0.22 0.09 -0.34 -0.08 -0.44 -0.45 19 1 0.35 0.21 -0.15 0.11 0.09 -0.06 -0.25 -0.08 0.04 20 1 0.12 -0.22 -0.27 0.10 -0.17 -0.21 0.00 0.03 0.04 21 1 0.12 0.26 -0.26 0.04 0.20 -0.22 -0.03 -0.04 0.03 43 44 45 A A A Frequencies -- 1547.1732 1643.2593 1665.3058 Red. masses -- 2.1449 5.4223 5.5704 Frc consts -- 3.0251 8.6266 9.1018 IR Inten -- 9.7356 0.9028 4.3172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.03 0.01 -0.03 -0.01 0.01 2 6 0.13 0.02 -0.05 0.01 -0.29 -0.07 0.20 0.04 -0.07 3 6 -0.07 0.09 0.04 -0.10 0.17 0.08 -0.28 0.04 0.12 4 6 -0.10 -0.12 0.01 -0.05 -0.20 -0.03 0.26 0.11 -0.08 5 6 0.10 0.02 -0.03 -0.02 0.35 0.09 -0.13 -0.02 0.05 6 6 -0.11 0.08 0.06 0.08 -0.19 -0.08 0.25 -0.03 -0.11 7 6 -0.06 -0.10 0.00 0.08 0.19 0.01 -0.27 -0.12 0.08 8 1 0.36 0.20 -0.10 -0.28 -0.07 0.09 0.28 0.29 -0.04 9 1 0.40 -0.13 -0.18 -0.24 -0.07 0.08 -0.23 0.19 0.13 10 1 0.12 0.01 -0.04 0.01 -0.48 -0.11 -0.14 -0.02 0.05 11 1 0.39 0.24 -0.10 0.22 -0.03 -0.09 -0.22 -0.26 0.03 12 1 0.39 -0.11 -0.17 0.28 0.00 -0.10 0.30 -0.23 -0.16 13 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 14 1 0.01 0.10 0.09 0.01 -0.01 0.00 0.01 0.01 0.05 15 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 -0.04 0.06 0.01 0.00 -0.01 -0.01 -0.01 0.01 17 1 0.06 0.05 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 0.03 0.07 0.11 0.00 0.00 -0.01 0.01 0.00 0.01 19 1 0.11 0.04 -0.03 -0.01 0.00 0.00 0.03 0.01 0.00 20 1 -0.05 0.03 0.05 0.13 0.01 -0.01 -0.03 -0.01 0.00 21 1 -0.03 -0.04 0.05 -0.19 -0.06 0.03 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 3031.7556 3037.4024 3044.6856 Red. masses -- 1.0609 1.0609 1.0385 Frc consts -- 5.7453 5.7667 5.6722 IR Inten -- 19.9136 39.3016 20.9179 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 0.01 -0.01 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 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 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 6 -0.03 -0.03 0.00 0.02 0.05 0.01 0.01 -0.01 -0.01 14 1 0.49 0.12 -0.23 -0.37 -0.09 0.18 -0.06 -0.02 0.03 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.05 -0.01 16 1 -0.02 0.00 -0.02 0.07 0.02 0.07 0.35 0.08 0.37 17 1 0.02 -0.04 -0.03 0.00 -0.02 -0.01 0.21 -0.54 -0.41 18 1 -0.05 -0.01 0.03 -0.03 -0.01 0.01 -0.40 -0.11 0.20 19 1 -0.11 0.28 0.23 0.17 -0.45 -0.36 -0.02 0.08 0.06 20 1 -0.03 -0.51 0.33 -0.01 -0.33 0.21 0.00 0.04 -0.03 21 1 -0.10 0.32 0.23 -0.14 0.42 0.31 0.01 -0.04 -0.03 49 50 51 A A A Frequencies -- 3065.7400 3076.8443 3108.1255 Red. masses -- 1.1011 1.1025 1.1012 Frc consts -- 6.0972 6.1495 6.2675 IR Inten -- 29.4026 34.6292 45.5824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.01 -0.01 0.07 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 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 0.01 0.01 0.01 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 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 -0.01 0.00 13 6 0.06 -0.02 -0.04 -0.03 0.02 0.03 0.01 -0.01 -0.01 14 1 -0.56 -0.16 0.26 0.23 0.07 -0.10 -0.08 -0.02 0.04 15 6 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.04 -0.08 16 1 -0.05 -0.01 -0.05 0.09 0.02 0.09 0.47 0.09 0.48 17 1 0.01 -0.04 -0.03 -0.03 0.08 0.06 -0.20 0.50 0.37 18 1 0.16 0.04 -0.07 -0.13 -0.04 0.06 -0.18 -0.06 0.07 19 1 -0.12 0.37 0.28 0.12 -0.34 -0.27 -0.06 0.16 0.12 20 1 -0.02 -0.40 0.27 -0.02 -0.39 0.27 0.00 0.03 -0.02 21 1 0.08 -0.22 -0.17 0.17 -0.51 -0.39 -0.02 0.06 0.05 52 53 54 A A A Frequencies -- 3122.4147 3170.3638 3174.5676 Red. masses -- 1.1021 1.0863 1.0866 Frc consts -- 6.3305 6.4329 6.4521 IR Inten -- 44.6855 9.9390 5.7482 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 -0.03 -0.07 0.00 -0.01 -0.02 0.00 4 6 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.05 -0.02 8 1 0.00 0.01 0.00 0.06 -0.09 -0.04 -0.39 0.61 0.29 9 1 0.00 0.00 0.00 0.07 0.15 0.01 -0.22 -0.47 -0.02 10 1 0.00 0.00 0.00 -0.19 -0.03 0.07 0.20 0.03 -0.07 11 1 0.00 0.00 0.00 0.23 -0.36 -0.16 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.35 0.76 0.02 0.11 0.24 0.01 13 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.13 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.09 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.32 -0.07 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.16 0.11 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.72 -0.21 0.36 0.00 0.00 0.00 0.01 0.00 0.00 19 1 -0.02 0.05 0.04 0.00 0.01 0.01 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 21 1 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 55 56 57 A A A Frequencies -- 3186.0626 3194.6143 3207.2030 Red. masses -- 1.0897 1.0938 1.0978 Frc consts -- 6.5172 6.5769 6.6532 IR Inten -- 8.6484 45.7143 21.9112 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 -0.01 -0.03 0.00 0.01 0.02 0.00 0.01 0.01 0.00 4 6 0.02 -0.03 -0.01 -0.03 0.04 0.02 -0.02 0.03 0.02 5 6 -0.05 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.01 0.02 6 6 0.01 0.02 0.00 0.02 0.05 0.00 -0.02 -0.04 0.00 7 6 -0.02 0.03 0.02 -0.02 0.02 0.01 0.01 -0.01 -0.01 8 1 0.23 -0.36 -0.17 0.17 -0.27 -0.13 -0.09 0.14 0.07 9 1 -0.11 -0.22 -0.01 -0.27 -0.58 -0.02 0.20 0.44 0.02 10 1 0.61 0.08 -0.22 0.05 0.01 -0.02 0.65 0.08 -0.23 11 1 -0.21 0.32 0.15 0.32 -0.50 -0.23 0.23 -0.37 -0.17 12 1 0.15 0.33 0.01 -0.11 -0.23 -0.01 -0.07 -0.14 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 120.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 550.381402 1740.397376 1937.024025 X 0.999995 -0.003110 0.000797 Y 0.003110 0.999995 -0.000877 Z -0.000794 0.000880 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15737 0.04977 0.04471 Rotational constants (GHZ): 3.27907 1.03697 0.93171 Zero-point vibrational energy 488803.8 (Joules/Mol) 116.82692 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.96 121.42 207.17 344.83 375.07 (Kelvin) 518.84 571.42 601.17 715.40 829.42 916.26 1029.53 1087.68 1095.34 1199.17 1239.18 1257.84 1305.26 1332.25 1389.59 1429.04 1464.76 1507.60 1527.43 1552.20 1594.10 1632.55 1715.02 1746.76 1770.51 1801.54 1881.22 1951.16 1966.19 1997.71 2007.12 2075.87 2159.65 2181.32 2185.42 2202.14 2212.99 2226.03 2364.28 2396.00 4362.01 4370.14 4380.62 4410.91 4426.89 4471.89 4492.45 4561.44 4567.49 4584.03 4596.33 4614.44 Zero-point correction= 0.186176 (Hartree/Particle) Thermal correction to Energy= 0.194726 Thermal correction to Enthalpy= 0.195670 Thermal correction to Gibbs Free Energy= 0.152116 Sum of electronic and zero-point Energies= -350.007290 Sum of electronic and thermal Energies= -349.998740 Sum of electronic and thermal Enthalpies= -349.997796 Sum of electronic and thermal Free Energies= -350.041350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.192 32.561 91.668 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.264 Rotational 0.889 2.981 29.008 Vibrational 120.415 26.600 22.396 Vibration 1 0.594 1.982 5.350 Vibration 2 0.601 1.960 3.786 Vibration 3 0.616 1.909 2.750 Vibration 4 0.657 1.780 1.805 Vibration 5 0.669 1.745 1.657 Vibration 6 0.735 1.553 1.119 Vibration 7 0.764 1.476 0.973 Vibration 8 0.781 1.431 0.899 Vibration 9 0.853 1.256 0.665 Vibration 10 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.107605D-69 -69.968166 -161.107655 Total V=0 0.463938D+16 15.666460 36.073357 Vib (Bot) 0.426607D-83 -83.369972 -191.966456 Vib (Bot) 1 0.541747D+01 0.733797 1.689629 Vib (Bot) 2 0.243868D+01 0.387156 0.891459 Vib (Bot) 3 0.141062D+01 0.149409 0.344028 Vib (Bot) 4 0.818248D+00 -0.087115 -0.200590 Vib (Bot) 5 0.744827D+00 -0.127945 -0.294604 Vib (Bot) 6 0.508068D+00 -0.294078 -0.677141 Vib (Bot) 7 0.449712D+00 -0.347066 -0.799149 Vib (Bot) 8 0.420931D+00 -0.375790 -0.865287 Vib (Bot) 9 0.331353D+00 -0.479709 -1.104571 Vib (Bot) 10 0.265266D+00 -0.576318 -1.327022 Vib (V=0) 0.183930D+03 2.264653 5.214556 Vib (V=0) 1 0.594050D+01 0.773823 1.781793 Vib (V=0) 2 0.298941D+01 0.475586 1.095077 Vib (V=0) 3 0.199661D+01 0.300293 0.691451 Vib (V=0) 4 0.145892D+01 0.164032 0.377697 Vib (V=0) 5 0.139709D+01 0.145224 0.334390 Vib (V=0) 6 0.121283D+01 0.083801 0.192960 Vib (V=0) 7 0.117249D+01 0.069109 0.159128 Vib (V=0) 8 0.115359D+01 0.062052 0.142881 Vib (V=0) 9 0.109983D+01 0.041325 0.095155 Vib (V=0) 10 0.106601D+01 0.027761 0.063922 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517293D+08 7.713737 17.761535 Rotational 0.487607D+06 5.688070 13.097265 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000467 -0.000009666 0.000008889 2 6 -0.000033300 -0.000002706 -0.000002085 3 6 0.000012386 -0.000001725 0.000021972 4 6 0.000017251 -0.000000232 -0.000028715 5 6 -0.000034828 -0.000008809 0.000006076 6 6 0.000010542 -0.000001835 0.000022801 7 6 0.000014582 0.000001404 -0.000031672 8 1 0.000001231 0.000000396 0.000002257 9 1 -0.000000767 -0.000002744 -0.000006830 10 1 0.000000226 -0.000002646 -0.000004783 11 1 -0.000007526 -0.000007118 0.000002738 12 1 -0.000005288 -0.000002450 0.000001632 13 6 0.000005548 0.000017991 -0.000004042 14 1 -0.000000311 0.000006060 0.000004958 15 6 0.000008411 -0.000012009 0.000005471 16 1 0.000004394 0.000006492 0.000001267 17 1 0.000003726 0.000003847 0.000002348 18 1 0.000001745 0.000004854 -0.000002642 19 1 -0.000002435 -0.000000692 0.000003489 20 1 0.000000968 0.000005583 -0.000000734 21 1 0.000002979 0.000006005 -0.000002395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034828 RMS 0.000010828 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020564 RMS 0.000004669 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 --- 0.00145 0.00238 0.00338 0.01643 0.01728 Eigenvalues --- 0.01744 0.02122 0.02372 0.02455 0.02641 Eigenvalues --- 0.02741 0.02852 0.03591 0.04059 0.04480 Eigenvalues --- 0.04554 0.04768 0.04808 0.07304 0.08189 Eigenvalues --- 0.10612 0.11039 0.11625 0.12072 0.12128 Eigenvalues --- 0.12484 0.12634 0.13036 0.14261 0.16155 Eigenvalues --- 0.18135 0.19221 0.19529 0.19718 0.20130 Eigenvalues --- 0.21793 0.27588 0.29181 0.29927 0.30952 Eigenvalues --- 0.32766 0.32890 0.33481 0.33555 0.33808 Eigenvalues --- 0.34031 0.34711 0.35497 0.35827 0.35926 Eigenvalues --- 0.35942 0.36180 0.41738 0.41934 0.47085 Eigenvalues --- 0.47357 0.51234 Angle between quadratic step and forces= 76.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022397 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86393 -0.00001 0.00000 -0.00003 -0.00003 2.86389 R2 2.92005 0.00001 0.00000 0.00005 0.00005 2.92010 R3 2.07537 0.00000 0.00000 -0.00001 -0.00001 2.07536 R4 2.07508 0.00000 0.00000 -0.00001 -0.00001 2.07507 R5 2.65121 0.00001 0.00000 0.00006 0.00006 2.65127 R6 2.64743 -0.00002 0.00000 -0.00007 -0.00007 2.64736 R7 2.63533 -0.00002 0.00000 -0.00007 -0.00007 2.63526 R8 2.05672 0.00000 0.00000 -0.00001 -0.00001 2.05671 R9 2.63962 0.00002 0.00000 0.00007 0.00007 2.63969 R10 2.05441 0.00000 0.00000 -0.00001 -0.00001 2.05440 R11 2.63632 -0.00002 0.00000 -0.00006 -0.00006 2.63626 R12 2.05376 0.00000 0.00000 -0.00001 -0.00001 2.05375 R13 2.63918 0.00001 0.00000 0.00006 0.00006 2.63924 R14 2.05438 0.00000 0.00000 -0.00001 -0.00001 2.05437 R15 2.05581 0.00000 0.00000 -0.00001 -0.00001 2.05580 R16 2.07557 0.00000 0.00000 -0.00001 -0.00001 2.07556 R17 2.89367 -0.00001 0.00000 -0.00004 -0.00004 2.89363 R18 2.07569 0.00000 0.00000 -0.00001 -0.00001 2.07567 R19 2.07105 0.00000 0.00000 0.00001 0.00001 2.07107 R20 2.07383 0.00000 0.00000 0.00000 0.00000 2.07382 R21 2.06995 0.00000 0.00000 -0.00001 -0.00001 2.06994 A1 1.99022 0.00000 0.00000 0.00000 0.00000 1.99022 A2 1.90621 0.00000 0.00000 0.00001 0.00001 1.90622 A3 1.91117 0.00000 0.00000 0.00003 0.00003 1.91120 A4 1.89278 0.00000 0.00000 -0.00003 -0.00003 1.89275 A5 1.90142 0.00000 0.00000 -0.00004 -0.00004 1.90139 A6 1.85733 0.00000 0.00000 0.00003 0.00003 1.85736 A7 2.10255 -0.00001 0.00000 -0.00005 -0.00005 2.10250 A8 2.11922 0.00001 0.00000 0.00005 0.00005 2.11927 A9 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 A10 2.11350 0.00000 0.00000 0.00000 0.00000 2.11351 A11 2.08249 0.00000 0.00000 -0.00003 -0.00003 2.08246 A12 2.08718 0.00000 0.00000 0.00003 0.00003 2.08720 A13 2.09652 0.00000 0.00000 0.00000 0.00000 2.09651 A14 2.09086 0.00000 0.00000 0.00005 0.00005 2.09091 A15 2.09579 0.00000 0.00000 -0.00005 -0.00005 2.09575 A16 2.08510 0.00000 0.00000 -0.00001 -0.00001 2.08510 A17 2.09878 0.00000 0.00000 -0.00004 -0.00004 2.09874 A18 2.09929 0.00001 0.00000 0.00005 0.00005 2.09934 A19 2.09684 0.00000 0.00000 0.00001 0.00001 2.09684 A20 2.09624 0.00000 0.00000 0.00003 0.00003 2.09627 A21 2.09011 0.00000 0.00000 -0.00004 -0.00004 2.09007 A22 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A23 2.08195 0.00000 0.00000 0.00004 0.00004 2.08200 A24 2.08815 0.00000 0.00000 -0.00004 -0.00004 2.08810 A25 1.89021 0.00000 0.00000 -0.00002 -0.00002 1.89019 A26 1.98890 0.00000 0.00000 0.00001 0.00001 1.98891 A27 1.90152 0.00000 0.00000 -0.00001 -0.00001 1.90151 A28 1.91062 0.00000 0.00000 -0.00003 -0.00003 1.91060 A29 1.85546 0.00000 0.00000 0.00003 0.00003 1.85550 A30 1.91231 0.00000 0.00000 0.00002 0.00002 1.91233 A31 1.93841 0.00000 0.00000 -0.00001 -0.00001 1.93839 A32 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A33 1.94360 0.00000 0.00000 0.00005 0.00005 1.94365 A34 1.87858 0.00000 0.00000 -0.00001 -0.00001 1.87857 A35 1.88259 0.00000 0.00000 -0.00002 -0.00002 1.88257 A36 1.87887 0.00000 0.00000 -0.00001 -0.00001 1.87886 D1 -1.32012 0.00000 0.00000 -0.00026 -0.00026 -1.32038 D2 1.80710 0.00000 0.00000 -0.00032 -0.00032 1.80679 D3 0.80029 0.00000 0.00000 -0.00029 -0.00029 0.80000 D4 -2.35567 0.00000 0.00000 -0.00035 -0.00035 -2.35602 D5 2.82777 0.00000 0.00000 -0.00023 -0.00023 2.82754 D6 -0.32819 0.00000 0.00000 -0.00029 -0.00029 -0.32848 D7 3.01252 0.00000 0.00000 0.00010 0.00010 3.01262 D8 -1.13994 0.00000 0.00000 0.00005 0.00005 -1.13989 D9 1.00132 0.00000 0.00000 0.00007 0.00007 1.00139 D10 0.88469 0.00000 0.00000 0.00011 0.00011 0.88480 D11 3.01542 0.00000 0.00000 0.00006 0.00006 3.01548 D12 -1.12650 0.00000 0.00000 0.00008 0.00008 -1.12642 D13 -1.13004 0.00000 0.00000 0.00011 0.00011 -1.12993 D14 1.00068 0.00000 0.00000 0.00006 0.00006 1.00074 D15 -3.14124 0.00000 0.00000 0.00008 0.00008 -3.14115 D16 3.12352 0.00000 0.00000 -0.00007 -0.00007 3.12345 D17 -0.02426 0.00000 0.00000 -0.00007 -0.00007 -0.02433 D18 -0.00418 0.00000 0.00000 -0.00002 -0.00002 -0.00419 D19 3.13123 0.00000 0.00000 -0.00002 -0.00002 3.13121 D20 -3.12348 0.00000 0.00000 0.00007 0.00007 -3.12342 D21 0.02210 0.00000 0.00000 0.00008 0.00008 0.02218 D22 0.00407 0.00000 0.00000 0.00001 0.00001 0.00408 D23 -3.13353 0.00000 0.00000 0.00002 0.00002 -3.13351 D24 0.00133 0.00000 0.00000 0.00001 0.00001 0.00134 D25 3.13736 0.00000 0.00000 -0.00003 -0.00003 3.13733 D26 -3.13406 0.00000 0.00000 0.00001 0.00001 -3.13405 D27 0.00196 0.00000 0.00000 -0.00003 -0.00003 0.00194 D28 0.00172 0.00000 0.00000 0.00000 0.00000 0.00172 D29 3.13853 0.00000 0.00000 0.00006 0.00006 3.13859 D30 -3.13429 0.00000 0.00000 0.00004 0.00004 -3.13425 D31 0.00251 0.00000 0.00000 0.00010 0.00010 0.00262 D32 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D33 3.13677 0.00000 0.00000 -0.00001 -0.00001 3.13676 D34 -3.13863 0.00000 0.00000 -0.00006 -0.00006 -3.13869 D35 -0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00010 D36 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00112 D37 3.13647 0.00000 0.00000 -0.00001 -0.00001 3.13645 D38 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D39 -0.00214 0.00000 0.00000 -0.00001 -0.00001 -0.00215 D40 -3.13975 0.00000 0.00000 0.00043 0.00043 -3.13933 D41 -1.04935 0.00000 0.00000 0.00040 0.00040 -1.04894 D42 1.04489 0.00000 0.00000 0.00042 0.00042 1.04532 D43 -1.02031 0.00000 0.00000 0.00038 0.00038 -1.01993 D44 1.07010 0.00000 0.00000 0.00036 0.00036 1.07046 D45 -3.11885 0.00000 0.00000 0.00038 0.00038 -3.11847 D46 1.00808 0.00000 0.00000 0.00042 0.00042 1.00850 D47 3.09849 0.00000 0.00000 0.00039 0.00039 3.09888 D48 -1.09046 0.00000 0.00000 0.00042 0.00042 -1.09004 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-7.875321D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5155 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5452 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0982 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0981 -DE/DX = 0.0 ! ! R5 R(2,3) 1.403 -DE/DX = 0.0 ! ! R6 R(2,7) 1.401 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0884 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0871 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(13,15) 1.5313 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0984 -DE/DX = 0.0 ! ! R19 R(15,16) 1.096 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(15,18) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,13) 114.0313 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.2177 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.5019 -DE/DX = 0.0 ! ! A4 A(13,1,20) 108.4484 -DE/DX = 0.0 ! ! A5 A(13,1,21) 108.9435 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.4173 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4675 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4225 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1051 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0949 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.3178 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.5864 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1215 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7976 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0801 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4677 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2512 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2805 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1398 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1055 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7544 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.0705 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2871 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.642 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.3011 -DE/DX = 0.0 ! ! A26 A(1,13,15) 113.9558 -DE/DX = 0.0 ! ! A27 A(1,13,19) 108.9488 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.4707 -DE/DX = 0.0 ! ! A29 A(14,13,19) 106.3102 -DE/DX = 0.0 ! ! A30 A(15,13,19) 109.5675 -DE/DX = 0.0 ! ! A31 A(13,15,16) 111.0625 -DE/DX = 0.0 ! ! A32 A(13,15,17) 111.097 -DE/DX = 0.0 ! ! A33 A(13,15,18) 111.3599 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.6349 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.8643 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.6512 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -75.6374 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 103.5394 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 45.8531 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) -134.9701 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 162.0195 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) -18.8037 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 172.6045 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -65.314 -DE/DX = 0.0 ! ! D9 D(2,1,13,19) 57.3715 -DE/DX = 0.0 ! ! D10 D(20,1,13,14) 50.6892 -DE/DX = 0.0 ! ! D11 D(20,1,13,15) 172.7707 -DE/DX = 0.0 ! ! D12 D(20,1,13,19) -64.5438 -DE/DX = 0.0 ! ! D13 D(21,1,13,14) -64.7467 -DE/DX = 0.0 ! ! D14 D(21,1,13,15) 57.3349 -DE/DX = 0.0 ! ! D15 D(21,1,13,19) -179.9796 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 178.9643 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) -1.3899 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -0.2393 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) 179.4065 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -178.9625 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 1.2663 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.2331 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.5381 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.0763 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) 179.7574 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) -179.5686 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) 0.1126 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0988 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 179.8243 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -179.5815 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 0.1441 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.1048 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) 179.7235 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) -179.8303 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) -0.002 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) -0.0641 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 179.7064 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) -179.893 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) -0.1226 -DE/DX = 0.0 ! ! D40 D(1,13,15,16) -179.8947 -DE/DX = 0.0 ! ! D41 D(1,13,15,17) -60.1231 -DE/DX = 0.0 ! ! D42 D(1,13,15,18) 59.8678 -DE/DX = 0.0 ! ! D43 D(14,13,15,16) -58.4596 -DE/DX = 0.0 ! ! D44 D(14,13,15,17) 61.312 -DE/DX = 0.0 ! ! D45 D(14,13,15,18) -178.6971 -DE/DX = 0.0 ! ! D46 D(19,13,15,16) 57.7589 -DE/DX = 0.0 ! ! D47 D(19,13,15,17) 177.5304 -DE/DX = 0.0 ! ! 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TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 10 minutes 8.2 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:50:01 2019.