Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385199/Gau-16644.inp" -scrdir="/scratch/webmo-13362/385199/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16645. 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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 H 12 B16 13 A15 14 D14 0 H 11 B17 12 A16 13 D15 0 H 10 B18 9 A17 14 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.54 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 109.47122 A19 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 -120. D6 180. D7 -61.80222 D8 -180. D9 0. D10 0. D11 0. D12 180. D13 -180. D14 -180. D15 -180. D16 -180. D17 60. D18 -60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,9) 1.54 estimate D2E/DX2 ! ! R3 R(1,20) 1.09 estimate D2E/DX2 ! ! R4 R(1,21) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.09 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(9,10) 1.4245 estimate D2E/DX2 ! ! R12 R(9,14) 1.4245 estimate D2E/DX2 ! ! R13 R(10,11) 1.4245 estimate D2E/DX2 ! ! R14 R(10,19) 1.09 estimate D2E/DX2 ! ! R15 R(11,12) 1.4245 estimate D2E/DX2 ! ! R16 R(11,18) 1.09 estimate D2E/DX2 ! ! R17 R(12,13) 1.4245 estimate D2E/DX2 ! ! R18 R(12,17) 1.09 estimate D2E/DX2 ! ! R19 R(13,14) 1.4245 estimate D2E/DX2 ! ! R20 R(13,16) 1.09 estimate D2E/DX2 ! ! R21 R(14,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,20) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,21) 109.4712 estimate D2E/DX2 ! ! A6 A(20,1,21) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A20 A(1,9,14) 120.0 estimate D2E/DX2 ! ! A21 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A22 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,19) 120.0 estimate D2E/DX2 ! ! A24 A(11,10,19) 120.0 estimate D2E/DX2 ! ! A25 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A26 A(10,11,18) 120.0 estimate D2E/DX2 ! ! A27 A(12,11,18) 120.0 estimate D2E/DX2 ! ! A28 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A29 A(11,12,17) 120.0 estimate D2E/DX2 ! ! A30 A(13,12,17) 120.0 estimate D2E/DX2 ! ! A31 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A32 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A33 A(14,13,16) 120.0 estimate D2E/DX2 ! ! A34 A(9,14,13) 120.0 estimate D2E/DX2 ! ! A35 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A36 A(13,14,15) 120.0 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(20,1,2,7) 180.0 estimate D2E/DX2 ! ! D6 D(20,1,2,8) -60.0 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(21,1,2,7) 60.0 estimate D2E/DX2 ! ! D9 D(21,1,2,8) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -61.8022 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 118.1978 estimate D2E/DX2 ! ! D12 D(20,1,9,10) 58.1978 estimate D2E/DX2 ! ! D13 D(20,1,9,14) -121.8022 estimate D2E/DX2 ! ! D14 D(21,1,9,10) 178.1978 estimate D2E/DX2 ! ! D15 D(21,1,9,14) -1.8022 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D18 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D19 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D20 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D21 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D23 D(8,2,3,5) 60.0 estimate D2E/DX2 ! ! D24 D(8,2,3,6) 180.0 estimate D2E/DX2 ! ! D25 D(1,9,10,11) -180.0 estimate D2E/DX2 ! ! D26 D(1,9,10,19) 0.0 estimate D2E/DX2 ! ! D27 D(14,9,10,11) 0.0 estimate D2E/DX2 ! ! D28 D(14,9,10,19) 180.0 estimate D2E/DX2 ! ! D29 D(1,9,14,13) 180.0 estimate D2E/DX2 ! ! D30 D(1,9,14,15) 0.0 estimate D2E/DX2 ! ! D31 D(10,9,14,13) 0.0 estimate D2E/DX2 ! ! D32 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D33 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D34 D(9,10,11,18) -180.0 estimate D2E/DX2 ! ! D35 D(19,10,11,12) 180.0 estimate D2E/DX2 ! ! D36 D(19,10,11,18) 0.0 estimate D2E/DX2 ! ! D37 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D38 D(10,11,12,17) 180.0 estimate D2E/DX2 ! ! D39 D(18,11,12,13) 180.0 estimate D2E/DX2 ! ! D40 D(18,11,12,17) 0.0 estimate D2E/DX2 ! ! D41 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D42 D(11,12,13,16) 180.0 estimate D2E/DX2 ! ! D43 D(17,12,13,14) 180.0 estimate D2E/DX2 ! ! D44 D(17,12,13,16) 0.0 estimate D2E/DX2 ! ! D45 D(12,13,14,9) 0.0 estimate D2E/DX2 ! ! D46 D(12,13,14,15) -180.0 estimate D2E/DX2 ! ! D47 D(16,13,14,9) -180.0 estimate D2E/DX2 ! ! D48 D(16,13,14,15) 0.0 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 6 0 -1.451926 0.000000 -0.513333 10 6 0 -2.317749 -1.087245 -0.201166 11 6 0 -3.660780 -1.087245 -0.676000 12 6 0 -4.137989 0.000000 -1.463000 13 6 0 -3.272166 1.087245 -1.775167 14 6 0 -1.929134 1.087245 -1.300334 15 1 0 -1.266623 1.919185 -1.539198 16 1 0 -3.637317 1.919185 -2.377365 17 1 0 -5.165651 0.000000 -1.826333 18 1 0 -4.323291 -1.919185 -0.437135 19 1 0 -1.952598 -1.919185 0.401031 20 1 0 0.513831 -0.889981 -0.363333 21 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 H 2.163046 1.090000 2.163046 2.488748 3.059760 8 H 2.163046 1.090000 2.163046 2.488748 2.488748 9 C 1.540000 2.514809 3.875582 4.669429 4.162607 10 C 2.567982 3.096082 4.524966 5.155408 4.686560 11 C 3.878194 4.415209 5.896705 6.473729 6.106946 12 C 4.389000 5.112823 6.603919 7.243304 6.927423 13 C 3.878194 4.783253 6.177100 6.905852 6.584272 14 C 2.567982 3.601549 4.884747 5.688572 5.293553 15 H 2.767081 3.843054 4.896944 5.744552 5.363526 16 H 4.750285 5.679709 7.015322 7.749953 7.471901 17 H 5.479000 6.165724 7.670993 8.275863 8.000853 18 H 4.750285 5.126713 6.575625 7.060890 6.718340 19 H 2.767081 2.965326 4.243130 4.774335 4.251377 20 H 1.090000 2.163046 2.740870 3.737486 2.514809 21 H 1.090000 2.163046 2.740870 3.737486 3.080996 6 7 8 9 10 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 C 4.162607 2.740870 2.740870 0.000000 10 C 5.082751 3.404771 2.778840 1.424500 0.000000 11 C 6.416019 4.523900 4.073716 2.467306 1.424500 12 C 6.927423 5.025812 5.025812 2.849000 2.467306 13 C 6.283481 4.602031 5.004918 2.467306 2.849000 14 C 4.914386 3.507917 4.021939 1.424500 2.467306 15 H 4.683510 3.671100 4.506565 2.184034 3.454536 16 H 6.999796 5.398129 5.997662 3.454536 3.939000 17 H 8.000853 6.028425 6.028425 3.939000 3.454536 18 H 7.208900 5.280265 4.587924 3.454536 2.184034 19 H 4.990627 3.495479 2.320824 2.184034 1.090000 20 H 3.080996 3.059760 2.488748 2.163046 2.843071 21 H 2.514809 2.488748 3.059760 2.163046 3.457393 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 H 3.939000 3.454536 2.184034 1.090000 0.000000 16 H 3.454536 2.184034 1.090000 2.184034 2.514500 17 H 2.184034 1.090000 2.184034 3.454536 4.355242 18 H 1.090000 2.184034 3.454536 3.939000 5.029000 19 H 2.184034 3.454536 3.939000 3.454536 4.355242 20 H 4.190949 4.862177 4.498497 3.279554 3.527618 21 H 4.629748 4.862177 4.045486 2.623921 2.368952 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.355242 2.514500 0.000000 19 H 5.029000 4.355242 2.514500 0.000000 20 H 5.401830 5.932027 4.945954 2.779710 0.000000 21 H 4.727326 5.932027 5.594159 3.815618 1.779963 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 1.387402 -0.415801 0.596121 2 6 0 2.232402 0.267587 -0.495005 3 6 0 3.727582 0.044224 -0.201500 4 1 0 4.325667 0.527920 -0.973790 5 1 0 3.974849 0.471402 0.770343 6 1 0 3.940508 -1.024746 -0.193311 7 1 0 1.985135 -0.159591 -1.466847 8 1 0 2.019477 1.336556 -0.503193 9 6 0 -0.107779 -0.192438 0.302616 10 6 0 -0.639166 1.129011 0.278148 11 6 0 -2.022208 1.335622 0.006655 12 6 0 -2.873862 0.220784 -0.240369 13 6 0 -2.342474 -1.100666 -0.215901 14 6 0 -0.959432 -1.307277 0.055591 15 1 0 -0.552825 -2.318424 0.074314 16 1 0 -2.994143 -1.953719 -0.404919 17 1 0 -3.932139 0.378878 -0.448110 18 1 0 -2.428816 2.346770 -0.012067 19 1 0 0.012503 1.982064 0.467166 20 1 0 1.634668 0.011377 1.567963 21 1 0 1.600327 -1.484771 0.604309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2567253 0.8535064 0.7499047 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 407.2173813366 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= 5.72D-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) = -350.187000846 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0112 ********************************************************************** 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 -- -10.19564 -10.19188 -10.19124 -10.18939 -10.18856 Alpha occ. eigenvalues -- -10.18830 -10.18314 -10.17891 -10.17064 -0.83680 Alpha occ. eigenvalues -- -0.78853 -0.73454 -0.73041 -0.66852 -0.60070 Alpha occ. eigenvalues -- -0.58929 -0.56619 -0.49987 -0.46979 -0.45630 Alpha occ. eigenvalues -- -0.43143 -0.42026 -0.41233 -0.40293 -0.38072 Alpha occ. eigenvalues -- -0.36269 -0.34745 -0.34453 -0.33304 -0.32971 Alpha occ. eigenvalues -- -0.31239 -0.23991 -0.23090 Alpha virt. eigenvalues -- -0.00150 0.00370 0.09092 0.10315 0.12155 Alpha virt. eigenvalues -- 0.13843 0.14428 0.15675 0.16214 0.16948 Alpha virt. eigenvalues -- 0.17537 0.18694 0.18946 0.20270 0.22231 Alpha virt. eigenvalues -- 0.24104 0.24471 0.25739 0.29834 0.32037 Alpha virt. eigenvalues -- 0.32498 0.34431 0.46796 0.50172 0.51544 Alpha virt. eigenvalues -- 0.53072 0.53519 0.55136 0.55476 0.55953 Alpha virt. eigenvalues -- 0.57243 0.59335 0.59721 0.61288 0.61393 Alpha virt. eigenvalues -- 0.62524 0.63109 0.66055 0.66359 0.67910 Alpha virt. eigenvalues -- 0.69246 0.71781 0.76637 0.81436 0.82020 Alpha virt. eigenvalues -- 0.83362 0.83825 0.85299 0.86005 0.88222 Alpha virt. eigenvalues -- 0.89587 0.91142 0.92672 0.92948 0.93824 Alpha virt. eigenvalues -- 0.94632 0.95965 0.97834 0.99195 1.00763 Alpha virt. eigenvalues -- 1.07488 1.08602 1.11447 1.15248 1.16699 Alpha virt. eigenvalues -- 1.20208 1.25816 1.31844 1.39160 1.41160 Alpha virt. eigenvalues -- 1.43920 1.44706 1.46367 1.48085 1.49466 Alpha virt. eigenvalues -- 1.51665 1.57854 1.64214 1.71600 1.77511 Alpha virt. eigenvalues -- 1.79582 1.82572 1.86551 1.89574 1.91899 Alpha virt. eigenvalues -- 1.93240 1.95828 1.96948 1.97778 2.01285 Alpha virt. eigenvalues -- 2.02761 2.07280 2.09655 2.11147 2.13543 Alpha virt. eigenvalues -- 2.16543 2.21327 2.26629 2.28623 2.29141 Alpha virt. eigenvalues -- 2.30085 2.33205 2.36766 2.40747 2.46155 Alpha virt. eigenvalues -- 2.53369 2.56544 2.59879 2.61456 2.67973 Alpha virt. eigenvalues -- 2.69180 2.70444 2.72601 2.76436 2.90154 Alpha virt. eigenvalues -- 3.02837 3.33558 4.06396 4.11417 4.12713 Alpha virt. eigenvalues -- 4.17947 4.30268 4.33491 4.38548 4.50862 Alpha virt. eigenvalues -- 4.67959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128485 0.370827 -0.049324 0.004643 -0.004853 -0.005166 2 C 0.370827 4.995547 0.354025 -0.029151 -0.036417 -0.035530 3 C -0.049324 0.354025 5.083102 0.371643 0.378982 0.379173 4 H 0.004643 -0.029151 0.371643 0.573961 -0.029383 -0.029445 5 H -0.004853 -0.036417 0.378982 -0.029383 0.574704 -0.031132 6 H -0.005166 -0.035530 0.379173 -0.029445 -0.031132 0.573729 7 H -0.040764 0.378391 -0.037506 -0.002532 0.005247 -0.004440 8 H -0.041024 0.380332 -0.037213 -0.002694 -0.004317 0.005190 9 C 0.356984 -0.044790 0.004765 -0.000147 0.000110 0.000050 10 C -0.059676 -0.004488 0.000253 -0.000005 -0.000005 0.000005 11 C 0.005069 0.000247 0.000000 0.000000 0.000000 0.000000 12 C 0.000383 0.000007 0.000000 0.000000 0.000000 0.000000 13 C 0.005953 -0.000187 0.000002 0.000000 0.000000 0.000000 14 C -0.044182 -0.001248 -0.000050 0.000001 -0.000001 -0.000003 15 H -0.009875 0.000201 -0.000018 0.000000 0.000000 0.000001 16 H -0.000156 0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000152 0.000001 0.000000 0.000000 0.000000 0.000000 19 H -0.007228 0.000375 -0.000178 0.000008 0.000012 0.000001 20 H 0.361703 -0.040591 -0.003817 -0.000015 0.005583 -0.000478 21 H 0.362315 -0.035921 -0.004018 -0.000018 -0.000388 0.005267 7 8 9 10 11 12 1 C -0.040764 -0.041024 0.356984 -0.059676 0.005069 0.000383 2 C 0.378391 0.380332 -0.044790 -0.004488 0.000247 0.000007 3 C -0.037506 -0.037213 0.004765 0.000253 0.000000 0.000000 4 H -0.002532 -0.002694 -0.000147 -0.000005 0.000000 0.000000 5 H 0.005247 -0.004317 0.000110 -0.000005 0.000000 0.000000 6 H -0.004440 0.005190 0.000050 0.000005 0.000000 0.000000 7 H 0.590153 -0.034542 0.000748 -0.000212 -0.000075 -0.000008 8 H -0.034542 0.592438 -0.005818 0.004179 -0.000057 -0.000001 9 C 0.000748 -0.005818 4.665360 0.529629 -0.018411 -0.030912 10 C -0.000212 0.004179 0.529629 4.980059 0.517944 -0.036091 11 C -0.000075 -0.000057 -0.018411 0.517944 4.881423 0.538988 12 C -0.000008 -0.000001 -0.030912 -0.036091 0.538988 4.872986 13 C -0.000051 0.000007 -0.021972 -0.039765 -0.026644 0.542547 14 C 0.001605 0.000078 0.546325 -0.041290 -0.038633 -0.036702 15 H 0.000054 0.000006 -0.040166 0.005450 0.000261 0.004178 16 H 0.000001 0.000000 0.003462 0.000673 0.004086 -0.041748 17 H 0.000000 0.000000 0.000536 0.004235 -0.041822 0.358112 18 H 0.000000 0.000005 0.003254 -0.039161 0.355444 -0.041375 19 H 0.000128 0.003638 -0.045558 0.354470 -0.042662 0.004130 20 H 0.005932 -0.005005 -0.027343 -0.004509 -0.000053 0.000023 21 H -0.005093 0.005557 -0.032465 0.004539 -0.000149 0.000000 13 14 15 16 17 18 1 C 0.005953 -0.044182 -0.009875 -0.000156 0.000005 -0.000152 2 C -0.000187 -0.001248 0.000201 0.000001 0.000000 0.000001 3 C 0.000002 -0.000050 -0.000018 0.000000 0.000000 0.000000 4 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 -0.000003 0.000001 0.000000 0.000000 0.000000 7 H -0.000051 0.001605 0.000054 0.000001 0.000000 0.000000 8 H 0.000007 0.000078 0.000006 0.000000 0.000000 0.000005 9 C -0.021972 0.546325 -0.040166 0.003462 0.000536 0.003254 10 C -0.039765 -0.041290 0.005450 0.000673 0.004235 -0.039161 11 C -0.026644 -0.038633 0.000261 0.004086 -0.041822 0.355444 12 C 0.542547 -0.036702 0.004178 -0.041748 0.358112 -0.041375 13 C 4.889771 0.511102 -0.045275 0.354607 -0.041933 0.004091 14 C 0.511102 4.968519 0.352994 -0.038411 0.004198 0.000692 15 H -0.045275 0.352994 0.604400 -0.004476 -0.000153 0.000014 16 H 0.354607 -0.038411 -0.004476 0.597822 -0.004822 -0.000157 17 H -0.041933 0.004198 -0.000153 -0.004822 0.598321 -0.004738 18 H 0.004091 0.000692 0.000014 -0.000157 -0.004738 0.597031 19 H 0.000289 0.005118 -0.000145 0.000014 -0.000155 -0.004457 20 H -0.000204 0.001824 0.000118 0.000003 0.000000 0.000000 21 H 0.000174 -0.005138 0.007174 -0.000007 0.000000 0.000002 19 20 21 1 C -0.007228 0.361703 0.362315 2 C 0.000375 -0.040591 -0.035921 3 C -0.000178 -0.003817 -0.004018 4 H 0.000008 -0.000015 -0.000018 5 H 0.000012 0.005583 -0.000388 6 H 0.000001 -0.000478 0.005267 7 H 0.000128 0.005932 -0.005093 8 H 0.003638 -0.005005 0.005557 9 C -0.045558 -0.027343 -0.032465 10 C 0.354470 -0.004509 0.004539 11 C -0.042662 -0.000053 -0.000149 12 C 0.004130 0.000023 0.000000 13 C 0.000289 -0.000204 0.000174 14 C 0.005118 0.001824 -0.005138 15 H -0.000145 0.000118 0.007174 16 H 0.000014 0.000003 -0.000007 17 H -0.000155 0.000000 0.000000 18 H -0.004457 0.000000 0.000002 19 H 0.603712 0.002104 0.000031 20 H 0.002104 0.592311 -0.034488 21 H 0.000031 -0.034488 0.593869 Mulliken charges: 1 1 C -0.333965 2 C -0.251631 3 C -0.439821 4 H 0.143133 5 H 0.141858 6 H 0.142779 7 H 0.142963 8 H 0.139240 9 C 0.156362 10 C -0.176234 11 C -0.134956 12 C -0.134516 13 C -0.132513 14 C -0.186799 15 H 0.125259 16 H 0.129108 17 H 0.128216 18 H 0.129506 19 H 0.126352 20 H 0.146903 21 H 0.138756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048307 2 C 0.030572 3 C -0.012051 9 C 0.156362 10 C -0.049881 11 C -0.005450 12 C -0.006300 13 C -0.003405 14 C -0.061540 Electronic spatial extent (au): = 1580.4100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3375 Y= 0.0174 Z= -0.0104 Tot= 0.3382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6787 YY= -51.0119 ZZ= -57.9492 XY= -0.0143 XZ= 1.2861 YZ= 0.7178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2012 YY= 2.8681 ZZ= -4.0693 XY= -0.0143 XZ= 1.2861 YZ= 0.7178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.9545 YYY= -0.3320 ZZZ= 0.0712 XYY= -3.4051 XXY= 0.9191 XXZ= -5.1028 XZZ= 7.3053 YZZ= 0.3604 YYZ= -0.0119 XYZ= -0.2515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1685.3085 YYYY= -329.8999 ZZZZ= -121.5516 XXXY= 2.0359 XXXZ= 13.9495 YYYX= -2.9534 YYYZ= 2.5862 ZZZX= -0.6701 ZZZY= 0.8703 XXYY= -325.2626 XXZZ= -313.1534 YYZZ= -84.6189 XXYZ= 2.0754 YYXZ= 2.4901 ZZXY= 2.3247 N-N= 4.072173813366D+02 E-N=-1.623820308085D+03 KE= 3.463203053182D+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 -0.031175852 0.000317089 0.005469001 2 6 0.021745307 0.000305108 -0.006970574 3 6 -0.014677555 -0.000271793 0.001487780 4 1 0.005007558 0.000052171 0.003771599 5 1 0.005059183 -0.001916127 0.000507322 6 1 0.004973198 0.001863731 0.000578714 7 1 -0.004996125 0.001012367 0.002037802 8 1 -0.004092532 -0.000551663 0.003005129 9 6 -0.000582992 0.001837947 -0.008437324 10 6 -0.014397459 0.017546657 -0.015676041 11 6 0.014933978 0.017291957 -0.004181653 12 6 0.020385089 0.000842897 0.006771651 13 6 0.006883928 -0.017453330 0.012794445 14 6 -0.020236458 -0.018990965 0.004005466 15 1 -0.000953885 -0.002165102 0.000635735 16 1 0.000709479 -0.001868805 0.001303077 17 1 0.002446979 -0.000037068 0.000827862 18 1 0.001489753 0.001812348 -0.000607466 19 1 -0.000844232 0.001565794 -0.001971602 20 1 0.004676036 -0.002249610 -0.002386828 21 1 0.003646601 0.001056398 -0.002964094 ------------------------------------------------------------------- Cartesian Forces: Max 0.031175852 RMS 0.009016112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026805690 RMS 0.006535300 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 --- 0.00237 0.00237 0.00237 0.01154 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03840 0.04356 0.04896 Eigenvalues --- 0.05410 0.05720 0.05720 0.07655 0.08669 Eigenvalues --- 0.11701 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21948 0.21983 0.22000 0.22000 0.23483 Eigenvalues --- 0.25000 0.28519 0.28519 0.28519 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38584 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 RFO step: Lambda=-1.32308362D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05393752 RMS(Int)= 0.00090559 Iteration 2 RMS(Cart)= 0.00156319 RMS(Int)= 0.00019202 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00019202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00443 0.00000 0.01483 0.01483 2.92501 R2 2.91018 -0.00776 0.00000 -0.02601 -0.02601 2.88417 R3 2.05980 0.00483 0.00000 0.01338 0.01338 2.07318 R4 2.05980 0.00357 0.00000 0.00989 0.00989 2.06969 R5 2.91018 0.00245 0.00000 0.00823 0.00823 2.91840 R6 2.05980 0.00386 0.00000 0.01069 0.01069 2.07049 R7 2.05980 0.00338 0.00000 0.00936 0.00936 2.06916 R8 2.05980 0.00377 0.00000 0.01044 0.01044 2.07024 R9 2.05980 0.00378 0.00000 0.01045 0.01045 2.07025 R10 2.05980 0.00367 0.00000 0.01017 0.01017 2.06997 R11 2.69191 -0.02082 0.00000 -0.04810 -0.04810 2.64381 R12 2.69191 -0.02232 0.00000 -0.05158 -0.05157 2.64034 R13 2.69191 -0.02552 0.00000 -0.05920 -0.05920 2.63272 R14 2.05980 -0.00257 0.00000 -0.00710 -0.00710 2.05270 R15 2.69191 -0.02562 0.00000 -0.05960 -0.05960 2.63231 R16 2.05980 -0.00242 0.00000 -0.00670 -0.00670 2.05310 R17 2.69191 -0.02681 0.00000 -0.06237 -0.06237 2.62955 R18 2.05980 -0.00258 0.00000 -0.00715 -0.00715 2.05265 R19 2.69191 -0.02428 0.00000 -0.05633 -0.05633 2.63559 R20 2.05980 -0.00239 0.00000 -0.00660 -0.00660 2.05320 R21 2.05980 -0.00237 0.00000 -0.00657 -0.00657 2.05324 A1 1.91063 0.01456 0.00000 0.07311 0.07257 1.98320 A2 1.91063 -0.00327 0.00000 -0.00608 -0.00697 1.90366 A3 1.91063 -0.00359 0.00000 -0.01441 -0.01458 1.89605 A4 1.91063 -0.00342 0.00000 -0.00211 -0.00291 1.90772 A5 1.91063 -0.00431 0.00000 -0.01561 -0.01574 1.89489 A6 1.91063 0.00004 0.00000 -0.03489 -0.03531 1.87532 A7 1.91063 0.00985 0.00000 0.05302 0.05259 1.96322 A8 1.91063 -0.00324 0.00000 -0.01282 -0.01333 1.89731 A9 1.91063 -0.00207 0.00000 -0.00246 -0.00294 1.90769 A10 1.91063 -0.00155 0.00000 0.00234 0.00223 1.91286 A11 1.91063 -0.00249 0.00000 -0.00353 -0.00390 1.90673 A12 1.91063 -0.00051 0.00000 -0.03655 -0.03674 1.87389 A13 1.91063 0.00574 0.00000 0.03416 0.03373 1.94437 A14 1.91063 0.00375 0.00000 0.02126 0.02096 1.93159 A15 1.91063 0.00368 0.00000 0.02061 0.02032 1.93095 A16 1.91063 -0.00456 0.00000 -0.02504 -0.02546 1.88518 A17 1.91063 -0.00459 0.00000 -0.02569 -0.02608 1.88455 A18 1.91063 -0.00402 0.00000 -0.02529 -0.02544 1.88519 A19 2.09440 0.00412 0.00000 0.01560 0.01560 2.10999 A20 2.09440 0.00304 0.00000 0.01150 0.01150 2.10589 A21 2.09440 -0.00717 0.00000 -0.02710 -0.02710 2.06730 A22 2.09440 0.00324 0.00000 0.01371 0.01370 2.10809 A23 2.09440 -0.00142 0.00000 -0.00571 -0.00571 2.08868 A24 2.09440 -0.00182 0.00000 -0.00800 -0.00800 2.08639 A25 2.09440 0.00103 0.00000 0.00349 0.00347 2.09787 A26 2.09440 -0.00051 0.00000 -0.00171 -0.00170 2.09269 A27 2.09440 -0.00052 0.00000 -0.00178 -0.00177 2.09262 A28 2.09440 -0.00142 0.00000 -0.00739 -0.00740 2.08699 A29 2.09440 0.00069 0.00000 0.00357 0.00358 2.09797 A30 2.09440 0.00073 0.00000 0.00382 0.00382 2.09822 A31 2.09440 0.00051 0.00000 0.00123 0.00122 2.09562 A32 2.09440 -0.00036 0.00000 -0.00124 -0.00124 2.09315 A33 2.09440 -0.00015 0.00000 0.00002 0.00002 2.09442 A34 2.09440 0.00381 0.00000 0.01608 0.01608 2.11047 A35 2.09440 -0.00249 0.00000 -0.01144 -0.01145 2.08295 A36 2.09440 -0.00131 0.00000 -0.00463 -0.00464 2.08976 D1 3.14159 0.00034 0.00000 0.01040 0.01061 -3.13098 D2 -1.04720 0.00249 0.00000 0.03789 0.03789 -1.00931 D3 1.04720 -0.00138 0.00000 -0.01624 -0.01614 1.03105 D4 1.04720 -0.00239 0.00000 -0.02806 -0.02800 1.01920 D5 3.14159 -0.00023 0.00000 -0.00058 -0.00072 3.14088 D6 -1.04720 -0.00410 0.00000 -0.05470 -0.05475 -1.10195 D7 -1.04720 0.00177 0.00000 0.02723 0.02727 -1.01993 D8 1.04720 0.00392 0.00000 0.05471 0.05455 1.10175 D9 3.14159 0.00006 0.00000 0.00058 0.00051 -3.14108 D10 -1.07865 -0.00102 0.00000 -0.05146 -0.05164 -1.13029 D11 2.06294 -0.00104 0.00000 -0.05223 -0.05244 2.01050 D12 1.01574 0.00180 0.00000 -0.01543 -0.01528 1.00046 D13 -2.12585 0.00178 0.00000 -0.01620 -0.01608 -2.14193 D14 3.11014 -0.00289 0.00000 -0.06902 -0.06895 3.04119 D15 -0.03145 -0.00291 0.00000 -0.06979 -0.06975 -0.10121 D16 3.14159 -0.00031 0.00000 -0.00322 -0.00316 3.13843 D17 -1.04720 -0.00008 0.00000 0.00005 0.00018 -1.04702 D18 1.04720 -0.00046 0.00000 -0.00528 -0.00528 1.04192 D19 1.04720 -0.00143 0.00000 -0.02142 -0.02156 1.02564 D20 3.14159 -0.00120 0.00000 -0.01815 -0.01822 3.12337 D21 -1.04720 -0.00157 0.00000 -0.02348 -0.02368 -1.07087 D22 -1.04720 0.00167 0.00000 0.02408 0.02414 -1.02305 D23 1.04720 0.00190 0.00000 0.02735 0.02748 1.07468 D24 3.14159 0.00152 0.00000 0.02202 0.02203 -3.11957 D25 -3.14159 -0.00025 0.00000 -0.00822 -0.00821 3.13338 D26 0.00000 -0.00043 0.00000 -0.01393 -0.01391 -0.01391 D27 0.00000 -0.00023 0.00000 -0.00745 -0.00743 -0.00743 D28 3.14159 -0.00041 0.00000 -0.01316 -0.01312 3.12847 D29 3.14159 0.00032 0.00000 0.01042 0.01042 -3.13118 D30 0.00000 0.00019 0.00000 0.00618 0.00616 0.00616 D31 0.00000 0.00030 0.00000 0.00965 0.00963 0.00963 D32 3.14159 0.00017 0.00000 0.00542 0.00538 -3.13622 D33 0.00000 0.00004 0.00000 0.00128 0.00134 0.00134 D34 -3.14159 -0.00005 0.00000 -0.00178 -0.00175 3.13984 D35 -3.14159 0.00022 0.00000 0.00699 0.00703 -3.13456 D36 0.00000 0.00012 0.00000 0.00393 0.00394 0.00394 D37 0.00000 0.00008 0.00000 0.00269 0.00271 0.00271 D38 3.14159 -0.00003 0.00000 -0.00107 -0.00110 3.14050 D39 3.14159 0.00018 0.00000 0.00575 0.00580 -3.13579 D40 0.00000 0.00006 0.00000 0.00199 0.00200 0.00200 D41 0.00000 -0.00002 0.00000 -0.00048 -0.00053 -0.00053 D42 3.14159 -0.00009 0.00000 -0.00303 -0.00309 3.13851 D43 -3.14159 0.00010 0.00000 0.00327 0.00327 -3.13832 D44 0.00000 0.00002 0.00000 0.00073 0.00071 0.00071 D45 0.00000 -0.00018 0.00000 -0.00568 -0.00576 -0.00576 D46 -3.14159 -0.00005 0.00000 -0.00145 -0.00149 3.14011 D47 -3.14159 -0.00010 0.00000 -0.00314 -0.00320 3.13840 D48 0.00000 0.00003 0.00000 0.00110 0.00107 0.00107 Item Value Threshold Converged? Maximum Force 0.026806 0.000450 NO RMS Force 0.006535 0.000300 NO Maximum Displacement 0.157317 0.001800 NO RMS Displacement 0.053182 0.001200 NO Predicted change in Energy=-7.068935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057518 -0.026905 0.014718 2 6 0 0.032102 0.016280 1.559364 3 6 0 1.490846 0.023533 2.066354 4 1 0 1.533666 0.057449 3.160517 5 1 0 2.020154 -0.876351 1.734344 6 1 0 2.029562 0.895419 1.679754 7 1 0 -0.485559 0.913479 1.916464 8 1 0 -0.490748 -0.850574 1.976634 9 6 0 -1.488701 -0.020104 -0.515436 10 6 0 -2.356717 -1.085674 -0.253832 11 6 0 -3.665684 -1.072648 -0.730660 12 6 0 -4.127946 0.007218 -1.479351 13 6 0 -3.273024 1.071086 -1.750564 14 6 0 -1.962463 1.053489 -1.273817 15 1 0 -1.299151 1.886450 -1.489993 16 1 0 -3.626720 1.914982 -2.336428 17 1 0 -5.148182 0.017008 -1.852030 18 1 0 -4.327068 -1.908555 -0.520384 19 1 0 -2.005401 -1.936186 0.323341 20 1 0 0.459895 -0.923139 -0.349463 21 1 0 0.468798 0.843742 -0.390865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547847 0.000000 3 C 2.570834 1.544353 0.000000 4 H 3.526334 2.195468 1.095525 0.000000 5 H 2.827613 2.186266 1.095531 1.772744 0.000000 6 H 2.824701 2.185687 1.095381 1.772220 1.772636 7 H 2.164296 1.095655 2.172705 2.521453 3.084681 8 H 2.171459 1.094953 2.167678 2.514823 2.522697 9 C 1.526235 2.572734 3.942746 4.759553 4.255201 10 C 2.545471 3.195064 4.627888 5.300904 4.811825 11 C 3.829886 4.483703 5.967806 6.591784 6.200285 12 C 4.336102 5.151686 6.644028 7.320160 6.993401 13 C 3.829005 4.795007 6.193600 6.946253 6.629843 14 C 2.540942 3.616768 4.913542 5.733963 5.351126 15 H 2.732533 3.816852 4.888983 5.744332 5.389546 16 H 4.694466 5.671793 7.010816 7.765076 7.499993 17 H 5.422318 6.202657 7.709116 8.353104 8.065061 18 H 4.696381 5.199298 6.653743 7.194609 6.814431 19 H 2.744968 3.080794 4.370622 4.954709 4.395369 20 H 1.097078 2.170055 2.791993 3.799276 2.603622 21 H 1.095232 2.163051 2.784825 3.790054 3.143555 6 7 8 9 10 6 H 0.000000 7 H 2.526300 0.000000 8 H 3.080356 1.765087 0.000000 9 C 4.246789 2.791417 2.809983 0.000000 10 C 5.186803 3.493999 2.917548 1.399046 0.000000 11 C 6.489932 4.589680 4.178394 2.427638 1.393173 12 C 6.977374 5.061605 5.090073 2.809891 2.415277 13 C 6.317860 4.608893 5.032478 2.429000 2.780547 14 C 4.968383 3.518343 4.044358 1.397209 2.402463 15 H 4.702103 3.634908 4.490248 2.149567 3.388224 16 H 7.011615 5.381169 6.007089 3.410526 3.867047 17 H 8.047678 6.061787 6.091228 3.896108 3.400356 18 H 7.287635 5.353437 4.698060 3.409193 2.151852 19 H 5.112609 3.601187 2.491205 2.154506 1.086242 20 H 3.144636 3.066183 2.513905 2.154077 2.822918 21 H 2.593476 2.497884 3.065369 2.143257 3.424173 11 12 13 14 15 11 C 0.000000 12 C 1.392959 0.000000 13 C 2.406238 1.391497 0.000000 14 C 2.777849 2.413761 1.394693 0.000000 15 H 3.864367 3.396131 2.151485 1.086526 0.000000 16 H 3.392041 2.150668 1.086507 2.154312 2.476861 17 H 2.154674 1.086217 2.153507 3.399622 4.294289 18 H 1.086455 2.151616 3.391550 3.864288 4.950807 19 H 2.147826 3.395838 3.866734 3.389825 4.289466 20 H 4.145850 4.815651 4.458105 3.260262 3.505545 21 H 4.569678 4.797356 3.987693 2.595116 2.328297 16 17 18 19 20 16 H 0.000000 17 H 2.480281 0.000000 18 H 4.290447 2.480988 0.000000 19 H 4.953235 4.292351 2.470379 0.000000 20 H 5.357553 5.881506 4.890324 2.748929 0.000000 21 H 4.658973 5.862504 5.531025 3.789426 1.767389 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 1.353263 -0.350960 0.591205 2 6 0 2.278006 0.245695 -0.497227 3 6 0 3.774628 0.025744 -0.186148 4 1 0 4.412387 0.451643 -0.968483 5 1 0 4.045186 0.496779 0.765226 6 1 0 4.000198 -1.043519 -0.110955 7 1 0 2.031017 -0.215762 -1.459783 8 1 0 2.082500 1.319081 -0.589647 9 6 0 -0.133289 -0.161049 0.302260 10 6 0 -0.700047 1.117488 0.264096 11 6 0 -2.055309 1.288806 -0.009483 12 6 0 -2.867264 0.182406 -0.248111 13 6 0 -2.316703 -1.094918 -0.208263 14 6 0 -0.960097 -1.262835 0.068488 15 1 0 -0.536194 -2.262773 0.099617 16 1 0 -2.945354 -1.962110 -0.390679 17 1 0 -3.924145 0.315806 -0.460418 18 1 0 -2.480814 2.288171 -0.033955 19 1 0 -0.078083 1.987322 0.455071 20 1 0 1.596134 0.106719 1.558223 21 1 0 1.558048 -1.423617 0.674886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4515256 0.8419412 0.7464354 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 409.6604435306 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= 4.59D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/385199/Gau-16645.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.011394 0.002263 -0.002327 Ang= 1.36 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) = -350.193446275 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 -0.007733131 0.000805288 0.003085508 2 6 0.007770387 0.000098797 -0.002888845 3 6 -0.006972394 -0.000013001 -0.002781426 4 1 -0.000196421 -0.000010626 0.000000756 5 1 0.001118005 -0.000291661 0.000014372 6 1 0.001213956 0.000303024 0.000023708 7 1 -0.001479746 -0.000054198 0.001087952 8 1 -0.001814022 -0.000143291 0.001149161 9 6 0.008617824 0.000073511 0.002775666 10 6 -0.001208456 -0.001138500 -0.000130604 11 6 -0.000413644 -0.002496138 0.001174988 12 6 -0.002823286 0.000257382 -0.001124697 13 6 0.000151562 0.002037305 -0.001342839 14 6 -0.000895215 0.001458037 0.000119452 15 1 0.000566091 0.000765763 -0.000230412 16 1 0.000263759 0.000558966 -0.000268857 17 1 -0.000493187 -0.000012625 -0.000107831 18 1 -0.000107978 -0.000590406 0.000264485 19 1 0.000483425 -0.000887518 0.000686769 20 1 0.001749924 -0.000375220 -0.000270822 21 1 0.002202546 -0.000344890 -0.001236484 ------------------------------------------------------------------- Cartesian Forces: Max 0.008617824 RMS 0.002289119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005472109 RMS 0.001160538 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.45D-03 DEPred=-7.07D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 5.0454D-01 7.7834D-01 Trust test= 9.12D-01 RLast= 2.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.01138 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01769 0.03476 0.03863 0.04738 Eigenvalues --- 0.05241 0.05412 0.05500 0.08213 0.09366 Eigenvalues --- 0.12133 0.12871 0.15757 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16082 Eigenvalues --- 0.21948 0.21997 0.22000 0.22204 0.23224 Eigenvalues --- 0.25010 0.27922 0.28519 0.28850 0.34457 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34905 0.38219 0.38537 0.41686 0.41790 Eigenvalues --- 0.41790 0.48120 RFO step: Lambda=-7.96078492D-04 EMin= 2.36775172D-03 Quartic linear search produced a step of -0.03636. Iteration 1 RMS(Cart)= 0.06956368 RMS(Int)= 0.00193175 Iteration 2 RMS(Cart)= 0.00244015 RMS(Int)= 0.00001174 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00001165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92501 -0.00340 -0.00054 -0.01058 -0.01112 2.91389 R2 2.88417 -0.00452 0.00095 -0.01668 -0.01573 2.86844 R3 2.07318 0.00122 -0.00049 0.00412 0.00363 2.07681 R4 2.06969 0.00124 -0.00036 0.00399 0.00363 2.07332 R5 2.91840 -0.00547 -0.00030 -0.01792 -0.01822 2.90018 R6 2.07049 0.00101 -0.00039 0.00339 0.00300 2.07349 R7 2.06916 0.00142 -0.00034 0.00444 0.00410 2.07326 R8 2.07024 -0.00001 -0.00038 0.00058 0.00020 2.07044 R9 2.07025 0.00077 -0.00038 0.00273 0.00235 2.07260 R10 2.06997 0.00083 -0.00037 0.00286 0.00249 2.07246 R11 2.64381 0.00325 0.00175 0.00468 0.00643 2.65024 R12 2.64034 0.00299 0.00188 0.00388 0.00576 2.64610 R13 2.63272 0.00174 0.00215 0.00065 0.00280 2.63552 R14 2.05270 0.00122 0.00026 0.00295 0.00320 2.05590 R15 2.63231 0.00360 0.00217 0.00497 0.00714 2.63945 R16 2.05310 0.00057 0.00024 0.00119 0.00143 2.05454 R17 2.62955 0.00342 0.00227 0.00441 0.00668 2.63622 R18 2.05265 0.00050 0.00026 0.00097 0.00123 2.05388 R19 2.63559 0.00195 0.00205 0.00129 0.00334 2.63893 R20 2.05320 0.00049 0.00024 0.00098 0.00122 2.05443 R21 2.05324 0.00098 0.00024 0.00232 0.00256 2.05580 A1 1.98320 -0.00072 -0.00264 0.00449 0.00185 1.98505 A2 1.90366 -0.00009 0.00025 -0.00403 -0.00375 1.89991 A3 1.89605 0.00033 0.00053 0.00257 0.00305 1.89910 A4 1.90772 0.00068 0.00011 0.00472 0.00487 1.91259 A5 1.89489 0.00081 0.00057 0.00950 0.01004 1.90493 A6 1.87532 -0.00104 0.00128 -0.01865 -0.01736 1.85796 A7 1.96322 -0.00086 -0.00191 0.00270 0.00079 1.96401 A8 1.89731 0.00046 0.00048 0.00296 0.00345 1.90076 A9 1.90769 0.00033 0.00011 0.00242 0.00253 1.91022 A10 1.91286 0.00046 -0.00008 0.00428 0.00420 1.91706 A11 1.90673 0.00056 0.00014 0.00451 0.00466 1.91139 A12 1.87389 -0.00098 0.00134 -0.01793 -0.01658 1.85731 A13 1.94437 -0.00072 -0.00123 -0.00298 -0.00418 1.94019 A14 1.93159 0.00106 -0.00076 0.00781 0.00704 1.93863 A15 1.93095 0.00120 -0.00074 0.00879 0.00805 1.93900 A16 1.88518 -0.00027 0.00093 -0.00394 -0.00299 1.88219 A17 1.88455 -0.00032 0.00095 -0.00393 -0.00296 1.88159 A18 1.88519 -0.00103 0.00093 -0.00643 -0.00554 1.87965 A19 2.10999 -0.00021 -0.00057 0.00025 -0.00032 2.10967 A20 2.10589 0.00095 -0.00042 0.00445 0.00402 2.10992 A21 2.06730 -0.00074 0.00099 -0.00470 -0.00372 2.06357 A22 2.10809 0.00069 -0.00050 0.00361 0.00311 2.11120 A23 2.08868 -0.00046 0.00021 -0.00244 -0.00223 2.08645 A24 2.08639 -0.00023 0.00029 -0.00118 -0.00088 2.08551 A25 2.09787 -0.00016 -0.00013 -0.00040 -0.00053 2.09734 A26 2.09269 -0.00025 0.00006 -0.00178 -0.00172 2.09097 A27 2.09262 0.00041 0.00006 0.00219 0.00225 2.09487 A28 2.08699 -0.00034 0.00027 -0.00169 -0.00142 2.08557 A29 2.09797 0.00012 -0.00013 0.00055 0.00042 2.09839 A30 2.09822 0.00022 -0.00014 0.00114 0.00100 2.09922 A31 2.09562 0.00002 -0.00004 0.00025 0.00020 2.09582 A32 2.09315 0.00046 0.00005 0.00264 0.00268 2.09583 A33 2.09442 -0.00048 0.00000 -0.00288 -0.00288 2.09153 A34 2.11047 0.00052 -0.00058 0.00300 0.00240 2.11287 A35 2.08295 -0.00021 0.00042 -0.00139 -0.00097 2.08198 A36 2.08976 -0.00031 0.00017 -0.00159 -0.00142 2.08833 D1 -3.13098 -0.00017 -0.00039 -0.01090 -0.01130 3.14091 D2 -1.00931 0.00017 -0.00138 -0.00167 -0.00305 -1.01235 D3 1.03105 -0.00056 0.00059 -0.02011 -0.01954 1.01152 D4 1.01920 -0.00049 0.00102 -0.01709 -0.01607 1.00313 D5 3.14088 -0.00014 0.00003 -0.00786 -0.00782 3.13306 D6 -1.10195 -0.00087 0.00199 -0.02631 -0.02431 -1.12626 D7 -1.01993 0.00062 -0.00099 0.00597 0.00498 -1.01495 D8 1.10175 0.00096 -0.00198 0.01520 0.01323 1.11497 D9 -3.14108 0.00024 -0.00002 -0.00324 -0.00326 3.13884 D10 -1.13029 -0.00013 0.00188 -0.12088 -0.11898 -1.24926 D11 2.01050 -0.00021 0.00191 -0.12743 -0.12551 1.88499 D12 1.00046 -0.00024 0.00056 -0.11951 -0.11895 0.88151 D13 -2.14193 -0.00032 0.00058 -0.12606 -0.12548 -2.26741 D14 3.04119 -0.00065 0.00251 -0.13385 -0.13136 2.90983 D15 -0.10121 -0.00073 0.00254 -0.14040 -0.13789 -0.23910 D16 3.13843 0.00005 0.00011 0.00244 0.00256 3.14099 D17 -1.04702 -0.00006 -0.00001 0.00075 0.00072 -1.04630 D18 1.04192 0.00012 0.00019 0.00348 0.00368 1.04560 D19 1.02564 -0.00029 0.00078 -0.00611 -0.00532 1.02032 D20 3.12337 -0.00040 0.00066 -0.00780 -0.00716 3.11622 D21 -1.07087 -0.00022 0.00086 -0.00507 -0.00420 -1.07507 D22 -1.02305 0.00030 -0.00088 0.01047 0.00959 -1.01346 D23 1.07468 0.00019 -0.00100 0.00877 0.00775 1.08243 D24 -3.11957 0.00037 -0.00080 0.01150 0.01071 -3.10885 D25 3.13338 0.00002 0.00030 -0.00069 -0.00038 3.13300 D26 -0.01391 0.00000 0.00051 -0.00288 -0.00236 -0.01627 D27 -0.00743 0.00010 0.00027 0.00572 0.00598 -0.00145 D28 3.12847 0.00008 0.00048 0.00353 0.00400 3.13247 D29 -3.13118 -0.00009 -0.00038 -0.00232 -0.00270 -3.13387 D30 0.00616 0.00004 -0.00022 0.00378 0.00357 0.00973 D31 0.00963 -0.00017 -0.00035 -0.00871 -0.00906 0.00057 D32 -3.13622 -0.00004 -0.00020 -0.00261 -0.00279 -3.13901 D33 0.00134 -0.00001 -0.00005 -0.00087 -0.00093 0.00042 D34 3.13984 -0.00003 0.00006 -0.00194 -0.00188 3.13797 D35 -3.13456 0.00002 -0.00026 0.00132 0.00106 -3.13350 D36 0.00394 0.00000 -0.00014 0.00025 0.00011 0.00405 D37 0.00271 -0.00002 -0.00010 -0.00110 -0.00120 0.00151 D38 3.14050 0.00000 0.00004 -0.00020 -0.00016 3.14034 D39 -3.13579 0.00000 -0.00021 -0.00002 -0.00024 -3.13603 D40 0.00200 0.00001 -0.00007 0.00088 0.00081 0.00280 D41 -0.00053 -0.00004 0.00002 -0.00186 -0.00184 -0.00237 D42 3.13851 0.00000 0.00011 0.00015 0.00027 3.13878 D43 -3.13832 -0.00006 -0.00012 -0.00276 -0.00288 -3.14120 D44 0.00071 -0.00002 -0.00003 -0.00075 -0.00077 -0.00006 D45 -0.00576 0.00013 0.00021 0.00687 0.00709 0.00133 D46 3.14011 0.00001 0.00005 0.00074 0.00080 3.14091 D47 3.13840 0.00009 0.00012 0.00484 0.00497 -3.13982 D48 0.00107 -0.00003 -0.00004 -0.00128 -0.00131 -0.00024 Item Value Threshold Converged? Maximum Force 0.005472 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.216943 0.001800 NO RMS Displacement 0.069790 0.001200 NO Predicted change in Energy=-4.373581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060119 -0.068700 0.017458 2 6 0 0.034445 0.071405 1.550128 3 6 0 1.483463 0.042617 2.054962 4 1 0 1.524654 0.144267 3.145089 5 1 0 1.975992 -0.899857 1.786504 6 1 0 2.069545 0.860892 1.619434 7 1 0 -0.446347 1.010490 1.851621 8 1 0 -0.535753 -0.735773 2.026594 9 6 0 -1.482621 -0.044570 -0.511655 10 6 0 -2.347565 -1.128119 -0.300345 11 6 0 -3.658059 -1.103644 -0.776870 12 6 0 -4.129746 0.009189 -1.476859 13 6 0 -3.279774 1.093356 -1.696487 14 6 0 -1.968887 1.063603 -1.216078 15 1 0 -1.311835 1.912639 -1.391879 16 1 0 -3.636146 1.963331 -2.242425 17 1 0 -5.150487 0.028824 -1.849663 18 1 0 -4.311444 -1.955511 -0.605282 19 1 0 -1.989304 -2.003680 0.236916 20 1 0 0.429373 -1.005197 -0.284492 21 1 0 0.510755 0.744436 -0.448005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541963 0.000000 3 C 2.558605 1.534712 0.000000 4 H 3.512683 2.184018 1.095631 0.000000 5 H 2.822426 2.183765 1.096773 1.771908 0.000000 6 H 2.822399 2.183970 1.096699 1.771463 1.771129 7 H 2.162864 1.097242 2.168477 2.511622 3.085675 8 H 2.169756 1.097124 2.164239 2.504152 2.528523 9 C 1.517911 2.562399 3.923363 4.738263 4.239699 10 C 2.540822 3.246087 4.647029 5.337047 4.806266 11 C 3.827171 4.519983 5.980672 6.618124 6.193137 12 C 4.336002 5.148496 6.631968 7.304306 6.982545 13 C 3.828076 4.750679 6.153524 6.886521 6.612655 14 C 2.539118 3.556641 4.864241 5.663020 5.332237 15 H 2.734727 3.722636 4.815743 5.635325 5.368617 16 H 4.692994 5.606789 6.954645 7.679073 7.478383 17 H 5.422868 6.200316 7.697765 8.337769 8.054245 18 H 4.692721 5.257465 6.682094 7.248062 6.809325 19 H 2.741179 3.182148 4.421848 5.041731 4.398093 20 H 1.099001 2.163532 2.771654 3.779277 2.586919 21 H 1.097153 2.161569 2.775528 3.781339 3.137459 6 7 8 9 10 6 H 0.000000 7 H 2.531008 0.000000 8 H 3.082644 1.757283 0.000000 9 C 4.240198 2.787847 2.795895 0.000000 10 C 5.210813 3.580397 2.975105 1.402447 0.000000 11 C 6.512074 4.657641 4.212308 2.434031 1.394657 12 C 6.981664 5.064466 5.074046 2.818116 2.419467 13 C 6.297983 4.541393 4.973601 2.434844 2.784453 14 C 4.938639 3.425162 3.975746 1.400255 2.405329 15 H 4.648430 3.476095 4.393444 2.152819 3.392697 16 H 6.977409 5.276736 5.926393 3.415392 3.871586 17 H 8.053312 6.065651 6.075011 3.904984 3.405183 18 H 7.321101 5.456420 4.761343 3.415071 2.152763 19 H 5.156683 3.751428 2.631226 2.157591 1.087938 20 H 3.130078 3.064777 2.518963 2.151773 2.779703 21 H 2.591851 2.505017 3.067546 2.144791 3.420272 11 12 13 14 15 11 C 0.000000 12 C 1.396736 0.000000 13 C 2.411556 1.395029 0.000000 14 C 2.782654 2.418492 1.396461 0.000000 15 H 3.870525 3.401612 2.153323 1.087882 0.000000 16 H 3.399216 2.156016 1.087155 2.154681 2.475565 17 H 2.158868 1.086868 2.157837 3.405110 4.300416 18 H 1.087214 2.157014 3.398627 3.869845 4.957720 19 H 2.150016 3.401493 3.872337 3.394088 4.295288 20 H 4.118158 4.820403 4.489480 3.301430 3.573777 21 H 4.571932 4.809717 4.006066 2.615422 2.361659 16 17 18 19 20 16 H 0.000000 17 H 2.487933 0.000000 18 H 4.300418 2.487984 0.000000 19 H 4.959476 4.298600 2.470618 0.000000 20 H 5.401307 5.886748 4.845756 2.668114 0.000000 21 H 4.680004 5.875918 5.528839 3.777771 1.759141 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 1.355270 -0.265992 0.626770 2 6 0 2.272226 0.179083 -0.530273 3 6 0 3.761468 0.025071 -0.192959 4 1 0 4.391831 0.346613 -1.029416 5 1 0 4.031903 0.627656 0.682637 6 1 0 4.009371 -1.019357 0.031683 7 1 0 2.029707 -0.410748 -1.423146 8 1 0 2.059957 1.225434 -0.782805 9 6 0 -0.125034 -0.124123 0.322426 10 6 0 -0.727609 1.140385 0.253287 11 6 0 -2.085389 1.273329 -0.036246 12 6 0 -2.869147 0.139565 -0.262460 13 6 0 -2.283660 -1.124837 -0.194654 14 6 0 -0.923398 -1.251707 0.094645 15 1 0 -0.474152 -2.241143 0.146432 16 1 0 -2.885310 -2.013878 -0.366491 17 1 0 -3.927620 0.241975 -0.487026 18 1 0 -2.533855 2.262690 -0.081821 19 1 0 -0.129095 2.030522 0.435076 20 1 0 1.604808 0.319120 1.522972 21 1 0 1.574094 -1.313530 0.868689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4267875 0.8431901 0.7499958 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 409.6688051437 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-13362/385199/Gau-16645.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999695 0.024421 -0.000052 -0.003761 Ang= 2.83 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) = -350.193995094 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.002286434 -0.000021879 0.000173560 2 6 0.002385738 0.000075732 -0.000586216 3 6 -0.002034610 0.000192744 -0.000416583 4 1 0.000271755 0.000002443 0.000119331 5 1 0.000317627 0.000005220 0.000061297 6 1 0.000308272 -0.000029072 0.000038017 7 1 -0.000469637 0.000132528 0.000358282 8 1 -0.000745176 -0.000137507 0.000004641 9 6 0.002061081 0.000028236 0.000381502 10 6 -0.000306059 -0.000097016 -0.000424900 11 6 -0.000087863 -0.000036414 0.000154580 12 6 -0.000106729 0.000055281 -0.000062454 13 6 -0.000183118 0.000083258 0.000267356 14 6 -0.000597881 0.000133675 0.000143465 15 1 0.000131156 0.000027438 -0.000119567 16 1 0.000106051 0.000011730 -0.000010348 17 1 0.000053898 -0.000039083 -0.000049742 18 1 0.000050887 0.000002670 0.000021955 19 1 0.000296029 -0.000078238 0.000104324 20 1 0.000225372 -0.000195230 0.000156646 21 1 0.000609643 -0.000116517 -0.000315146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385738 RMS 0.000602563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464794 RMS 0.000285426 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 Update second derivatives using D2CorX and points 1 2 3 DE= -5.49D-04 DEPred=-4.37D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 8.4853D-01 9.5051D-01 Trust test= 1.25D+00 RLast= 3.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00237 0.00238 0.01128 0.01762 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01800 0.03433 0.03788 0.04548 Eigenvalues --- 0.05302 0.05408 0.05443 0.08246 0.09374 Eigenvalues --- 0.12175 0.12910 0.15374 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16183 Eigenvalues --- 0.21862 0.22000 0.22007 0.22309 0.23131 Eigenvalues --- 0.24788 0.26850 0.28520 0.28974 0.34346 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34829 Eigenvalues --- 0.34944 0.38225 0.38560 0.41727 0.41790 Eigenvalues --- 0.41795 0.49309 RFO step: Lambda=-1.30350086D-04 EMin= 1.77014228D-03 Quartic linear search produced a step of 0.45767. Iteration 1 RMS(Cart)= 0.06964367 RMS(Int)= 0.00177800 Iteration 2 RMS(Cart)= 0.00235733 RMS(Int)= 0.00001974 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00001969 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91389 -0.00040 -0.00509 0.00127 -0.00381 2.91007 R2 2.86844 -0.00146 -0.00720 -0.00303 -0.01023 2.85821 R3 2.07681 0.00022 0.00166 -0.00006 0.00160 2.07841 R4 2.07332 0.00036 0.00166 0.00051 0.00218 2.07549 R5 2.90018 -0.00114 -0.00834 -0.00045 -0.00879 2.89140 R6 2.07349 0.00042 0.00137 0.00092 0.00229 2.07578 R7 2.07326 0.00049 0.00188 0.00091 0.00279 2.07605 R8 2.07044 0.00013 0.00009 0.00053 0.00062 2.07106 R9 2.07260 0.00013 0.00107 -0.00011 0.00096 2.07356 R10 2.07246 0.00013 0.00114 -0.00015 0.00099 2.07345 R11 2.65024 0.00011 0.00294 -0.00173 0.00122 2.65146 R12 2.64610 0.00025 0.00263 -0.00105 0.00159 2.64769 R13 2.63552 0.00001 0.00128 -0.00107 0.00021 2.63573 R14 2.05590 0.00021 0.00147 -0.00009 0.00138 2.05728 R15 2.63945 0.00009 0.00327 -0.00207 0.00119 2.64064 R16 2.05454 -0.00003 0.00066 -0.00058 0.00007 2.05461 R17 2.63622 0.00006 0.00305 -0.00207 0.00098 2.63720 R18 2.05388 -0.00003 0.00056 -0.00054 0.00002 2.05390 R19 2.63893 0.00004 0.00153 -0.00111 0.00042 2.63935 R20 2.05443 -0.00002 0.00056 -0.00047 0.00009 2.05451 R21 2.05580 0.00012 0.00117 -0.00028 0.00089 2.05669 A1 1.98505 -0.00083 0.00085 -0.00549 -0.00465 1.98040 A2 1.89991 0.00015 -0.00172 -0.00008 -0.00180 1.89811 A3 1.89910 0.00018 0.00140 0.00061 0.00198 1.90109 A4 1.91259 0.00032 0.00223 0.00036 0.00259 1.91518 A5 1.90493 0.00047 0.00460 0.00303 0.00761 1.91254 A6 1.85796 -0.00026 -0.00795 0.00204 -0.00591 1.85205 A7 1.96401 0.00045 0.00036 0.00472 0.00506 1.96907 A8 1.90076 0.00000 0.00158 -0.00008 0.00147 1.90224 A9 1.91022 -0.00044 0.00116 -0.00582 -0.00469 1.90553 A10 1.91706 -0.00014 0.00192 -0.00053 0.00138 1.91844 A11 1.91139 0.00024 0.00213 0.00318 0.00532 1.91671 A12 1.85731 -0.00015 -0.00759 -0.00188 -0.00947 1.84784 A13 1.94019 0.00027 -0.00191 0.00418 0.00227 1.94246 A14 1.93863 0.00029 0.00322 0.00050 0.00371 1.94235 A15 1.93900 0.00026 0.00368 -0.00004 0.00363 1.94263 A16 1.88219 -0.00028 -0.00137 -0.00151 -0.00288 1.87931 A17 1.88159 -0.00026 -0.00135 -0.00140 -0.00275 1.87884 A18 1.87965 -0.00033 -0.00254 -0.00202 -0.00458 1.87507 A19 2.10967 -0.00051 -0.00015 -0.00291 -0.00315 2.10652 A20 2.10992 0.00073 0.00184 0.00311 0.00485 2.11477 A21 2.06357 -0.00022 -0.00170 -0.00033 -0.00208 2.06149 A22 2.11120 0.00018 0.00142 0.00035 0.00179 2.11299 A23 2.08645 -0.00034 -0.00102 -0.00225 -0.00328 2.08317 A24 2.08551 0.00016 -0.00040 0.00193 0.00151 2.08702 A25 2.09734 -0.00004 -0.00024 -0.00012 -0.00036 2.09697 A26 2.09097 -0.00003 -0.00079 0.00022 -0.00056 2.09041 A27 2.09487 0.00006 0.00103 -0.00010 0.00093 2.09580 A28 2.08557 -0.00005 -0.00065 0.00002 -0.00064 2.08493 A29 2.09839 0.00002 0.00019 0.00001 0.00021 2.09860 A30 2.09922 0.00003 0.00046 -0.00004 0.00043 2.09965 A31 2.09582 0.00006 0.00009 0.00037 0.00046 2.09628 A32 2.09583 0.00007 0.00123 -0.00007 0.00115 2.09698 A33 2.09153 -0.00013 -0.00132 -0.00030 -0.00162 2.08991 A34 2.11287 0.00005 0.00110 -0.00028 0.00084 2.11371 A35 2.08198 -0.00005 -0.00045 -0.00018 -0.00064 2.08133 A36 2.08833 0.00000 -0.00065 0.00047 -0.00019 2.08814 D1 3.14091 -0.00001 -0.00517 0.00535 0.00017 3.14108 D2 -1.01235 0.00011 -0.00139 0.00775 0.00636 -1.00600 D3 1.01152 -0.00031 -0.00894 0.00223 -0.00670 1.00482 D4 1.00313 0.00004 -0.00735 0.00869 0.00133 1.00447 D5 3.13306 0.00015 -0.00358 0.01110 0.00752 3.14058 D6 -1.12626 -0.00026 -0.01113 0.00558 -0.00554 -1.13180 D7 -1.01495 0.00016 0.00228 0.00598 0.00825 -1.00670 D8 1.11497 0.00028 0.00605 0.00838 0.01443 1.12941 D9 3.13884 -0.00014 -0.00149 0.00286 0.00138 3.14022 D10 -1.24926 -0.00009 -0.05445 -0.05367 -0.10810 -1.35737 D11 1.88499 -0.00027 -0.05744 -0.07419 -0.13163 1.75336 D12 0.88151 -0.00024 -0.05444 -0.05732 -0.11175 0.76977 D13 -2.26741 -0.00042 -0.05743 -0.07783 -0.13527 -2.40269 D14 2.90983 -0.00010 -0.06012 -0.05294 -0.11305 2.79678 D15 -0.23910 -0.00028 -0.06311 -0.07345 -0.13658 -0.37568 D16 3.14099 0.00009 0.00117 -0.00262 -0.00146 3.13953 D17 -1.04630 0.00011 0.00033 -0.00139 -0.00107 -1.04737 D18 1.04560 0.00007 0.00168 -0.00363 -0.00195 1.04365 D19 1.02032 -0.00011 -0.00244 -0.00534 -0.00778 1.01254 D20 3.11622 -0.00009 -0.00328 -0.00411 -0.00740 3.10882 D21 -1.07507 -0.00014 -0.00192 -0.00635 -0.00827 -1.08334 D22 -1.01346 0.00001 0.00439 -0.00460 -0.00020 -1.01367 D23 1.08243 0.00003 0.00355 -0.00337 0.00018 1.08261 D24 -3.10885 -0.00001 0.00490 -0.00562 -0.00069 -3.10955 D25 3.13300 -0.00021 -0.00017 -0.02140 -0.02151 3.11149 D26 -0.01627 -0.00015 -0.00108 -0.01673 -0.01775 -0.03402 D27 -0.00145 -0.00004 0.00274 -0.00144 0.00128 -0.00016 D28 3.13247 0.00002 0.00183 0.00324 0.00504 3.13751 D29 -3.13387 0.00024 -0.00123 0.02440 0.02321 -3.11067 D30 0.00973 0.00020 0.00163 0.02023 0.02189 0.03162 D31 0.00057 0.00006 -0.00415 0.00440 0.00026 0.00084 D32 -3.13901 0.00003 -0.00128 0.00023 -0.00105 -3.14006 D33 0.00042 0.00002 -0.00042 0.00020 -0.00021 0.00021 D34 3.13797 0.00001 -0.00086 0.00051 -0.00035 3.13761 D35 -3.13350 -0.00004 0.00048 -0.00446 -0.00396 -3.13746 D36 0.00405 -0.00004 0.00005 -0.00415 -0.00410 -0.00005 D37 0.00151 -0.00002 -0.00055 -0.00186 -0.00241 -0.00090 D38 3.14034 -0.00004 -0.00007 -0.00283 -0.00291 3.13744 D39 -3.13603 -0.00001 -0.00011 -0.00216 -0.00227 -3.13830 D40 0.00280 -0.00003 0.00037 -0.00314 -0.00276 0.00004 D41 -0.00237 0.00004 -0.00084 0.00478 0.00394 0.00157 D42 3.13878 -0.00002 0.00013 -0.00074 -0.00061 3.13817 D43 -3.14120 0.00006 -0.00132 0.00576 0.00443 -3.13677 D44 -0.00006 0.00000 -0.00035 0.00024 -0.00011 -0.00017 D45 0.00133 -0.00006 0.00324 -0.00614 -0.00289 -0.00156 D46 3.14091 -0.00003 0.00037 -0.00195 -0.00157 3.13934 D47 -3.13982 0.00000 0.00228 -0.00064 0.00164 -3.13818 D48 -0.00024 0.00003 -0.00060 0.00355 0.00296 0.00272 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.212971 0.001800 NO RMS Displacement 0.069738 0.001200 NO Predicted change in Energy=-1.551155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055459 -0.118388 0.009584 2 6 0 0.032178 0.117280 1.528863 3 6 0 1.468302 0.070930 2.054686 4 1 0 1.501839 0.243497 3.136454 5 1 0 1.933260 -0.903345 1.858137 6 1 0 2.092870 0.835741 1.576279 7 1 0 -0.422257 1.088633 1.766705 8 1 0 -0.578513 -0.634999 2.046601 9 6 0 -1.469360 -0.076336 -0.525920 10 6 0 -2.331677 -1.170356 -0.357990 11 6 0 -3.647953 -1.126393 -0.817194 12 6 0 -4.130170 0.018505 -1.456961 13 6 0 -3.284751 1.115153 -1.630683 14 6 0 -1.967490 1.064337 -1.169200 15 1 0 -1.314103 1.923183 -1.310575 16 1 0 -3.647278 2.010437 -2.129726 17 1 0 -5.154457 0.052975 -1.818836 18 1 0 -4.296920 -1.987740 -0.679206 19 1 0 -1.964497 -2.068479 0.135721 20 1 0 0.401404 -1.091137 -0.224292 21 1 0 0.555172 0.636503 -0.503780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539944 0.000000 3 C 2.557368 1.530062 0.000000 4 H 3.511901 2.181784 1.095959 0.000000 5 H 2.826360 2.182708 1.097283 1.770724 0.000000 6 H 2.824928 2.182863 1.097222 1.770371 1.768994 7 H 2.163080 1.098456 2.166302 2.508507 3.086227 8 H 2.165620 1.098599 2.165144 2.507468 2.533087 9 C 1.512497 2.552300 3.912936 4.726870 4.236213 10 C 2.534346 3.287252 4.669221 5.376426 4.813751 11 C 3.821733 4.538069 5.988099 6.635381 6.193310 12 C 4.332754 5.123479 6.608880 7.271149 6.971719 13 C 3.826281 4.688336 6.104413 6.811521 6.593470 14 C 2.538549 3.489288 4.815076 5.590052 5.315298 15 H 2.737703 3.624385 4.743163 5.525119 5.345593 16 H 4.691451 5.523379 6.887681 7.574176 7.452221 17 H 5.419619 6.173525 7.672381 8.300450 8.041792 18 H 4.686032 5.296014 6.704481 7.291316 6.813895 19 H 2.731884 3.271864 4.477008 5.134697 4.417778 20 H 1.099847 2.161054 2.771716 3.779790 2.591980 21 H 1.098304 2.162118 2.774784 3.781790 3.138298 6 7 8 9 10 6 H 0.000000 7 H 2.534971 0.000000 8 H 3.085541 1.753187 0.000000 9 C 4.235636 2.776636 2.779133 0.000000 10 C 5.229000 3.641874 3.023615 1.403093 0.000000 11 C 6.521943 4.689135 4.226613 2.435924 1.394770 12 C 6.970986 5.028501 5.031529 2.820592 2.419856 13 C 6.267495 4.442615 4.889701 2.436348 2.784178 14 C 4.906775 3.317812 3.893376 1.401099 2.405108 15 H 4.596077 3.310819 4.284392 2.153570 3.393059 16 H 6.932798 5.141271 5.818708 3.416159 3.871344 17 H 8.041349 6.026808 6.029443 3.907467 3.405686 18 H 7.340891 5.519019 4.804840 3.416440 2.152552 19 H 5.193451 3.873754 2.761753 2.156748 1.088667 20 H 3.133046 3.064944 2.515006 2.149548 2.737495 21 H 2.594390 2.512945 3.066986 2.146476 3.408795 11 12 13 14 15 11 C 0.000000 12 C 1.397364 0.000000 13 C 2.412097 1.395546 0.000000 14 C 2.783373 2.419454 1.396684 0.000000 15 H 3.871717 3.402860 2.153795 1.088355 0.000000 16 H 3.400360 2.157219 1.087200 2.153928 2.474333 17 H 2.159572 1.086879 2.158570 3.406118 4.301665 18 H 1.087253 2.158177 3.399668 3.870596 4.958946 19 H 2.151649 3.403274 3.872824 3.393724 4.295130 20 H 4.092684 4.825551 4.520331 3.339248 3.634432 21 H 4.568619 4.821089 4.030387 2.643794 2.408454 16 17 18 19 20 16 H 0.000000 17 H 2.489960 0.000000 18 H 4.302496 2.489708 0.000000 19 H 4.959996 4.300780 2.472008 0.000000 20 H 5.444471 5.892296 4.804695 2.585013 0.000000 21 H 4.710837 5.888102 5.519078 3.751615 1.756843 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 1.356440 -0.174735 0.666694 2 6 0 2.255806 0.113493 -0.549650 3 6 0 3.747097 0.019940 -0.220429 4 1 0 4.363247 0.227183 -1.102775 5 1 0 4.028861 0.738991 0.559061 6 1 0 4.013007 -0.980429 0.143508 7 1 0 2.005306 -0.591007 -1.354346 8 1 0 2.022938 1.112893 -0.941941 9 6 0 -0.121461 -0.085491 0.357677 10 6 0 -0.756260 1.160973 0.248014 11 6 0 -2.110745 1.253190 -0.071751 12 6 0 -2.861006 0.094516 -0.289034 13 6 0 -2.243535 -1.152613 -0.184400 14 6 0 -0.886998 -1.238007 0.136911 15 1 0 -0.413625 -2.214614 0.218610 16 1 0 -2.817327 -2.061453 -0.348033 17 1 0 -3.917490 0.164479 -0.534499 18 1 0 -2.582252 2.229940 -0.147642 19 1 0 -0.181464 2.069544 0.419202 20 1 0 1.611131 0.531868 1.470129 21 1 0 1.591639 -1.175001 1.054538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3841698 0.8469403 0.7560510 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 409.9885436572 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= 4.68D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/385199/Gau-16645.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 0.025908 -0.000285 -0.003806 Ang= 3.00 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) = -350.194166483 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 0.001371357 -0.000675253 -0.001189373 2 6 -0.001024945 0.000469956 0.000838446 3 6 0.000812156 -0.000050771 0.000402862 4 1 0.000031702 -0.000015403 -0.000010749 5 1 -0.000119889 0.000020254 0.000003314 6 1 -0.000146391 0.000007318 -0.000004603 7 1 0.000195682 -0.000019861 -0.000177554 8 1 0.000234961 -0.000014423 -0.000248924 9 6 -0.001511849 0.000012829 0.000120566 10 6 0.000216414 0.000023841 -0.000131559 11 6 -0.000098183 0.000324136 -0.000245387 12 6 0.000343098 -0.000199947 0.000285689 13 6 0.000256343 -0.000342520 -0.000014008 14 6 -0.000053398 0.000127622 0.000278055 15 1 -0.000056347 -0.000120440 -0.000081776 16 1 -0.000027660 -0.000071402 0.000026565 17 1 0.000051710 0.000026519 0.000054097 18 1 0.000017429 0.000067390 -0.000065551 19 1 0.000016539 0.000154539 -0.000202281 20 1 -0.000361955 0.000205345 0.000283908 21 1 -0.000146775 0.000070268 0.000078263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511849 RMS 0.000403007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840617 RMS 0.000189912 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 3 4 DE= -1.71D-04 DEPred=-1.55D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 1.4270D+00 9.2211D-01 Trust test= 1.10D+00 RLast= 3.07D-01 DXMaxT set to 9.22D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00104 0.00237 0.00239 0.01228 0.01751 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01869 0.03384 0.03834 0.04722 Eigenvalues --- 0.05376 0.05391 0.05441 0.08305 0.09322 Eigenvalues --- 0.12258 0.12889 0.15724 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16013 0.16168 Eigenvalues --- 0.21791 0.22000 0.22022 0.22221 0.23381 Eigenvalues --- 0.25166 0.28027 0.28625 0.29870 0.34500 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34883 Eigenvalues --- 0.35003 0.38228 0.38562 0.41727 0.41790 Eigenvalues --- 0.41831 0.51011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.08440015D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40000 -0.40000 Iteration 1 RMS(Cart)= 0.07991813 RMS(Int)= 0.00243993 Iteration 2 RMS(Cart)= 0.00317192 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91007 0.00084 -0.00153 0.00311 0.00158 2.91165 R2 2.85821 0.00079 -0.00409 0.00287 -0.00122 2.85699 R3 2.07841 -0.00039 0.00064 -0.00144 -0.00080 2.07760 R4 2.07549 -0.00007 0.00087 -0.00011 0.00076 2.07626 R5 2.89140 0.00068 -0.00351 0.00181 -0.00171 2.88969 R6 2.07578 -0.00014 0.00092 -0.00043 0.00049 2.07627 R7 2.07605 -0.00024 0.00111 -0.00073 0.00038 2.07644 R8 2.07106 -0.00001 0.00025 -0.00015 0.00009 2.07116 R9 2.07356 -0.00007 0.00039 -0.00021 0.00018 2.07374 R10 2.07345 -0.00008 0.00040 -0.00024 0.00016 2.07361 R11 2.65146 -0.00039 0.00049 -0.00025 0.00024 2.65170 R12 2.64769 -0.00033 0.00064 -0.00005 0.00059 2.64828 R13 2.63573 -0.00014 0.00009 0.00043 0.00052 2.63625 R14 2.05728 -0.00021 0.00055 -0.00053 0.00002 2.05730 R15 2.64064 -0.00057 0.00048 -0.00070 -0.00023 2.64041 R16 2.05461 -0.00007 0.00003 -0.00011 -0.00008 2.05453 R17 2.63720 -0.00030 0.00039 0.00021 0.00060 2.63780 R18 2.05390 -0.00007 0.00001 -0.00009 -0.00009 2.05382 R19 2.63935 -0.00039 0.00017 -0.00040 -0.00023 2.63912 R20 2.05451 -0.00006 0.00003 -0.00008 -0.00005 2.05446 R21 2.05669 -0.00012 0.00036 -0.00020 0.00016 2.05685 A1 1.98040 -0.00033 -0.00186 -0.00394 -0.00580 1.97460 A2 1.89811 0.00013 -0.00072 0.00099 0.00027 1.89838 A3 1.90109 -0.00004 0.00079 -0.00122 -0.00042 1.90067 A4 1.91518 0.00004 0.00103 0.00054 0.00156 1.91674 A5 1.91254 0.00012 0.00304 0.00081 0.00385 1.91639 A6 1.85205 0.00011 -0.00236 0.00330 0.00093 1.85297 A7 1.96907 0.00022 0.00202 0.00023 0.00225 1.97132 A8 1.90224 -0.00011 0.00059 -0.00045 0.00012 1.90236 A9 1.90553 -0.00014 -0.00188 -0.00189 -0.00378 1.90176 A10 1.91844 -0.00006 0.00055 0.00021 0.00076 1.91920 A11 1.91671 -0.00007 0.00213 -0.00044 0.00169 1.91840 A12 1.84784 0.00016 -0.00379 0.00247 -0.00133 1.84652 A13 1.94246 0.00010 0.00091 0.00031 0.00122 1.94368 A14 1.94235 -0.00012 0.00149 -0.00077 0.00071 1.94306 A15 1.94263 -0.00015 0.00145 -0.00100 0.00045 1.94307 A16 1.87931 0.00001 -0.00115 0.00024 -0.00091 1.87840 A17 1.87884 0.00004 -0.00110 0.00045 -0.00065 1.87819 A18 1.87507 0.00013 -0.00183 0.00086 -0.00097 1.87410 A19 2.10652 0.00006 -0.00126 0.00016 -0.00114 2.10538 A20 2.11477 -0.00019 0.00194 -0.00077 0.00113 2.11590 A21 2.06149 0.00013 -0.00083 0.00093 0.00008 2.06157 A22 2.11299 -0.00006 0.00072 -0.00025 0.00047 2.11346 A23 2.08317 -0.00003 -0.00131 -0.00048 -0.00180 2.08136 A24 2.08702 0.00009 0.00061 0.00072 0.00132 2.08834 A25 2.09697 -0.00007 -0.00015 -0.00051 -0.00066 2.09632 A26 2.09041 0.00009 -0.00023 0.00058 0.00036 2.09076 A27 2.09580 -0.00002 0.00037 -0.00008 0.00029 2.09609 A28 2.08493 0.00008 -0.00026 0.00047 0.00021 2.08514 A29 2.09860 -0.00002 0.00008 -0.00010 -0.00002 2.09859 A30 2.09965 -0.00006 0.00017 -0.00038 -0.00021 2.09944 A31 2.09628 0.00006 0.00018 0.00035 0.00053 2.09680 A32 2.09698 -0.00008 0.00046 -0.00039 0.00007 2.09706 A33 2.08991 0.00002 -0.00065 0.00005 -0.00060 2.08931 A34 2.11371 -0.00015 0.00033 -0.00099 -0.00065 2.11306 A35 2.08133 0.00009 -0.00026 0.00070 0.00044 2.08177 A36 2.08814 0.00006 -0.00008 0.00028 0.00019 2.08833 D1 3.14108 -0.00002 0.00007 -0.00963 -0.00956 3.13152 D2 -1.00600 -0.00003 0.00254 -0.00952 -0.00698 -1.01297 D3 1.00482 0.00003 -0.00268 -0.00786 -0.01054 0.99428 D4 1.00447 0.00005 0.00053 -0.00837 -0.00784 0.99662 D5 3.14058 0.00005 0.00301 -0.00826 -0.00526 3.13532 D6 -1.13180 0.00010 -0.00222 -0.00660 -0.00882 -1.14061 D7 -1.00670 -0.00012 0.00330 -0.01216 -0.00886 -1.01556 D8 1.12941 -0.00013 0.00577 -0.01205 -0.00628 1.12313 D9 3.14022 -0.00007 0.00055 -0.01039 -0.00984 3.13039 D10 -1.35737 -0.00027 -0.04324 -0.09953 -0.14277 -1.50014 D11 1.75336 -0.00016 -0.05265 -0.08706 -0.13972 1.61364 D12 0.76977 -0.00029 -0.04470 -0.10059 -0.14529 0.62448 D13 -2.40269 -0.00019 -0.05411 -0.08812 -0.14224 -2.54493 D14 2.79678 -0.00007 -0.04522 -0.09583 -0.14104 2.65573 D15 -0.37568 0.00003 -0.05463 -0.08336 -0.13799 -0.51367 D16 3.13953 0.00002 -0.00058 0.00147 0.00088 3.14041 D17 -1.04737 0.00003 -0.00043 0.00146 0.00103 -1.04634 D18 1.04365 0.00001 -0.00078 0.00136 0.00058 1.04423 D19 1.01254 0.00005 -0.00311 0.00173 -0.00138 1.01115 D20 3.10882 0.00006 -0.00296 0.00173 -0.00123 3.10759 D21 -1.08334 0.00004 -0.00331 0.00162 -0.00169 -1.08503 D22 -1.01367 -0.00006 -0.00008 -0.00112 -0.00120 -1.01487 D23 1.08261 -0.00006 0.00007 -0.00113 -0.00105 1.08156 D24 -3.10955 -0.00007 -0.00028 -0.00123 -0.00150 -3.11105 D25 3.11149 0.00006 -0.00860 0.00682 -0.00177 3.10972 D26 -0.03402 0.00000 -0.00710 0.00249 -0.00459 -0.03861 D27 -0.00016 -0.00004 0.00051 -0.00525 -0.00474 -0.00491 D28 3.13751 -0.00010 0.00202 -0.00957 -0.00756 3.12994 D29 -3.11067 -0.00008 0.00928 -0.00879 0.00050 -3.11016 D30 0.03162 -0.00001 0.00876 -0.00295 0.00581 0.03743 D31 0.00084 0.00002 0.00011 0.00335 0.00346 0.00429 D32 -3.14006 0.00010 -0.00042 0.00919 0.00877 -3.13130 D33 0.00021 0.00000 -0.00008 0.00120 0.00112 0.00132 D34 3.13761 -0.00001 -0.00014 -0.00013 -0.00027 3.13734 D35 -3.13746 0.00006 -0.00158 0.00553 0.00396 -3.13350 D36 -0.00005 0.00005 -0.00164 0.00420 0.00257 0.00252 D37 -0.00090 0.00006 -0.00096 0.00484 0.00388 0.00298 D38 3.13744 0.00001 -0.00116 0.00096 -0.00021 3.13723 D39 -3.13830 0.00007 -0.00091 0.00618 0.00528 -3.13302 D40 0.00004 0.00003 -0.00110 0.00229 0.00119 0.00123 D41 0.00157 -0.00008 0.00157 -0.00672 -0.00515 -0.00358 D42 3.13817 -0.00005 -0.00024 -0.00444 -0.00468 3.13349 D43 -3.13677 -0.00004 0.00177 -0.00283 -0.00106 -3.13783 D44 -0.00017 0.00000 -0.00004 -0.00055 -0.00059 -0.00076 D45 -0.00156 0.00004 -0.00115 0.00261 0.00145 -0.00010 D46 3.13934 -0.00003 -0.00063 -0.00325 -0.00387 3.13547 D47 -3.13818 0.00001 0.00066 0.00034 0.00099 -3.13719 D48 0.00272 -0.00007 0.00118 -0.00553 -0.00434 -0.00162 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.251972 0.001800 NO RMS Displacement 0.080203 0.001200 NO Predicted change in Energy=-7.109934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057686 -0.169419 0.013720 2 6 0 0.038219 0.177339 1.511907 3 6 0 1.466604 0.097901 2.052026 4 1 0 1.505039 0.350220 3.117902 5 1 0 1.882368 -0.910803 1.934170 6 1 0 2.132636 0.790833 1.522567 7 1 0 -0.367951 1.185531 1.672384 8 1 0 -0.614327 -0.501661 2.078043 9 6 0 -1.470178 -0.105692 -0.521538 10 6 0 -2.324418 -1.214159 -0.418575 11 6 0 -3.641269 -1.153727 -0.875079 12 6 0 -4.131239 0.022704 -1.447989 13 6 0 -3.292028 1.132271 -1.562084 14 6 0 -1.974957 1.065491 -1.102470 15 1 0 -1.325709 1.933562 -1.200589 16 1 0 -3.659453 2.050813 -2.012894 17 1 0 -5.155575 0.070838 -1.808027 18 1 0 -4.283622 -2.026594 -0.788423 19 1 0 -1.948082 -2.136945 0.019671 20 1 0 0.355516 -1.176025 -0.143551 21 1 0 0.586254 0.517521 -0.552507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540780 0.000000 3 C 2.559220 1.529157 0.000000 4 H 3.513984 2.181896 1.096009 0.000000 5 H 2.828708 2.182487 1.097376 1.770248 0.000000 6 H 2.827757 2.182446 1.097306 1.770060 1.768507 7 H 2.164098 1.098716 2.166254 2.509055 3.086597 8 H 2.163715 1.098802 2.165738 2.509725 2.534084 9 C 1.511852 2.547600 3.910162 4.722848 4.232998 10 C 2.533068 3.353368 4.711392 5.442306 4.829542 11 C 3.821112 4.583456 6.018711 6.685076 6.201730 12 C 4.332129 5.115591 6.602394 7.261010 6.962320 13 C 3.826033 4.631615 6.064345 6.747275 6.570565 14 C 2.539058 3.417113 4.767748 5.516659 5.292058 15 H 2.739518 3.507457 4.663278 5.400877 5.311204 16 H 4.691410 5.441223 6.827438 7.475900 7.420396 17 H 5.418945 6.165128 7.665115 8.288945 8.031208 18 H 4.685196 5.369092 6.756236 7.376803 6.832052 19 H 2.728515 3.395301 4.559066 5.263941 4.454333 20 H 1.099421 2.161669 2.770913 3.779934 2.592016 21 H 1.098707 2.162839 2.781131 3.787355 3.146996 6 7 8 9 10 6 H 0.000000 7 H 2.535975 0.000000 8 H 3.086243 1.752677 0.000000 9 C 4.238206 2.774068 2.765338 0.000000 10 C 5.258645 3.736092 3.108885 1.403220 0.000000 11 C 6.547366 4.761965 4.278843 2.436597 1.395043 12 C 6.974981 5.025060 5.007647 2.820646 2.419530 13 C 6.249691 4.360601 4.805241 2.436068 2.783813 14 C 4.882477 3.208846 3.797755 1.401412 2.405544 15 H 4.547698 3.119427 4.145576 2.154191 3.393687 16 H 6.901836 5.016371 5.702954 3.415785 3.870945 17 H 8.045450 6.023051 6.004351 3.907476 3.405473 18 H 7.378816 5.630790 4.899568 3.417098 2.152979 19 H 5.242408 4.033252 2.947872 2.155757 1.088679 20 H 3.130916 3.065611 2.516116 2.149801 2.694278 21 H 2.602293 2.511351 3.065928 2.149015 3.389493 11 12 13 14 15 11 C 0.000000 12 C 1.397243 0.000000 13 C 2.412412 1.395862 0.000000 14 C 2.784463 2.419987 1.396560 0.000000 15 H 3.872871 3.403467 2.153871 1.088438 0.000000 16 H 3.400593 2.157528 1.087176 2.153430 2.473854 17 H 2.159415 1.086834 2.158688 3.406387 4.301929 18 H 1.087208 2.158210 3.400034 3.871633 4.960037 19 H 2.152714 3.403569 3.872455 3.393452 4.294812 20 H 4.063240 4.823845 4.543682 3.372688 3.689631 21 H 4.557310 4.827160 4.054410 2.676291 2.465925 16 17 18 19 20 16 H 0.000000 17 H 2.490111 0.000000 18 H 4.302809 2.489802 0.000000 19 H 4.959580 4.301488 2.473851 0.000000 20 H 5.479681 5.890439 4.760349 2.501314 0.000000 21 H 4.744444 5.894443 5.499442 3.714355 1.757436 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 1.357326 -0.058417 0.690278 2 6 0 2.250689 0.026726 -0.562183 3 6 0 3.743639 0.013276 -0.231665 4 1 0 4.354202 0.073616 -1.139854 5 1 0 4.018024 0.860135 0.410034 6 1 0 4.026829 -0.904824 0.298407 7 1 0 2.007375 -0.809091 -1.232544 8 1 0 1.998811 0.939884 -1.119018 9 6 0 -0.119809 -0.031462 0.369278 10 6 0 -0.796538 1.188528 0.218652 11 6 0 -2.150703 1.224853 -0.114614 12 6 0 -2.858333 0.034891 -0.303129 13 6 0 -2.200249 -1.186764 -0.151754 14 6 0 -0.844298 -1.216251 0.181272 15 1 0 -0.340378 -2.173306 0.302969 16 1 0 -2.741898 -2.119442 -0.288426 17 1 0 -3.914344 0.060673 -0.558830 18 1 0 -2.655061 2.181979 -0.222106 19 1 0 -0.254219 2.120099 0.371249 20 1 0 1.608308 0.775627 1.361176 21 1 0 1.602005 -0.977625 1.240138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3661128 0.8474697 0.7581581 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 410.0229484777 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= 4.69D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/385199/Gau-16645.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999405 0.034150 -0.000010 -0.004829 Ang= 3.95 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) = -350.194255936 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.001596573 -0.000173588 -0.000477459 2 6 -0.001579296 0.000421456 0.000674666 3 6 0.001398329 -0.000043574 0.000420519 4 1 -0.000095610 -0.000011561 -0.000024643 5 1 -0.000213438 0.000053330 -0.000025751 6 1 -0.000179305 0.000041878 0.000015516 7 1 0.000320968 -0.000139950 -0.000243081 8 1 0.000378893 -0.000051091 -0.000132925 9 6 -0.001664153 -0.001102400 -0.000700995 10 6 0.000422426 0.000408492 -0.000030421 11 6 -0.000120463 0.000588603 -0.000210834 12 6 0.000430400 -0.000432072 0.000116361 13 6 0.000427214 -0.000159487 0.000315019 14 6 0.000007986 0.000008142 0.000083415 15 1 -0.000130455 -0.000038077 0.000049979 16 1 -0.000077622 -0.000074672 0.000008132 17 1 0.000029977 0.000034621 0.000028079 18 1 0.000002490 0.000065017 -0.000016718 19 1 -0.000130030 0.000233673 -0.000013574 20 1 -0.000545060 0.000275712 0.000111400 21 1 -0.000279824 0.000095547 0.000053317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001664153 RMS 0.000488304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987651 RMS 0.000240523 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 4 5 DE= -8.95D-05 DEPred=-7.11D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 1.5508D+00 1.0449D+00 Trust test= 1.26D+00 RLast= 3.48D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00068 0.00238 0.00249 0.01295 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01819 0.01920 0.03380 0.03865 0.04705 Eigenvalues --- 0.05364 0.05366 0.05407 0.08350 0.09337 Eigenvalues --- 0.12280 0.12843 0.15733 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16014 0.16184 Eigenvalues --- 0.21936 0.22000 0.22027 0.22262 0.23299 Eigenvalues --- 0.25793 0.27965 0.28589 0.29249 0.34480 Eigenvalues --- 0.34790 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34824 0.34860 Eigenvalues --- 0.34946 0.38227 0.38584 0.41727 0.41801 Eigenvalues --- 0.41893 0.50000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.19223039D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35194 -0.38781 0.03586 Iteration 1 RMS(Cart)= 0.05050490 RMS(Int)= 0.00082664 Iteration 2 RMS(Cart)= 0.00117828 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91165 0.00072 0.00069 0.00224 0.00293 2.91458 R2 2.85699 0.00087 -0.00006 0.00261 0.00255 2.85953 R3 2.07760 -0.00047 -0.00034 -0.00159 -0.00193 2.07567 R4 2.07626 -0.00013 0.00019 -0.00025 -0.00006 2.07620 R5 2.88969 0.00099 -0.00029 0.00289 0.00261 2.89230 R6 2.07627 -0.00029 0.00009 -0.00086 -0.00077 2.07550 R7 2.07644 -0.00026 0.00004 -0.00064 -0.00060 2.07583 R8 2.07116 -0.00003 0.00001 -0.00016 -0.00015 2.07101 R9 2.07374 -0.00012 0.00003 -0.00037 -0.00035 2.07339 R10 2.07361 -0.00009 0.00002 -0.00024 -0.00022 2.07338 R11 2.65170 -0.00080 0.00004 -0.00168 -0.00163 2.65007 R12 2.64828 -0.00033 0.00015 -0.00015 0.00001 2.64829 R13 2.63625 -0.00012 0.00017 0.00033 0.00051 2.63676 R14 2.05730 -0.00025 -0.00004 -0.00061 -0.00065 2.05666 R15 2.64041 -0.00070 -0.00012 -0.00121 -0.00134 2.63907 R16 2.05453 -0.00006 -0.00003 -0.00007 -0.00010 2.05442 R17 2.63780 -0.00031 0.00017 -0.00001 0.00016 2.63796 R18 2.05382 -0.00004 -0.00003 0.00000 -0.00003 2.05379 R19 2.63912 -0.00061 -0.00010 -0.00119 -0.00129 2.63783 R20 2.05446 -0.00004 -0.00002 -0.00001 -0.00003 2.05443 R21 2.05685 -0.00011 0.00002 -0.00016 -0.00013 2.05672 A1 1.97460 0.00019 -0.00187 -0.00054 -0.00241 1.97219 A2 1.89838 0.00007 0.00016 0.00128 0.00144 1.89982 A3 1.90067 -0.00007 -0.00022 -0.00009 -0.00031 1.90036 A4 1.91674 -0.00023 0.00046 -0.00214 -0.00168 1.91506 A5 1.91639 -0.00015 0.00108 -0.00132 -0.00024 1.91615 A6 1.85297 0.00019 0.00054 0.00307 0.00361 1.85658 A7 1.97132 0.00008 0.00061 -0.00061 0.00000 1.97132 A8 1.90236 -0.00008 -0.00001 -0.00083 -0.00084 1.90152 A9 1.90176 0.00001 -0.00116 0.00022 -0.00094 1.90081 A10 1.91920 -0.00007 0.00022 -0.00113 -0.00091 1.91828 A11 1.91840 -0.00011 0.00041 -0.00051 -0.00011 1.91829 A12 1.84652 0.00018 -0.00013 0.00312 0.00299 1.84951 A13 1.94368 -0.00007 0.00035 -0.00109 -0.00074 1.94293 A14 1.94306 -0.00020 0.00012 -0.00122 -0.00110 1.94195 A15 1.94307 -0.00013 0.00003 -0.00042 -0.00039 1.94269 A16 1.87840 0.00012 -0.00022 0.00064 0.00042 1.87882 A17 1.87819 0.00010 -0.00013 0.00073 0.00060 1.87879 A18 1.87410 0.00020 -0.00018 0.00154 0.00136 1.87546 A19 2.10538 0.00059 -0.00029 0.00261 0.00231 2.10769 A20 2.11590 -0.00077 0.00022 -0.00374 -0.00353 2.11237 A21 2.06157 0.00018 0.00010 0.00084 0.00094 2.06251 A22 2.11346 -0.00013 0.00010 -0.00055 -0.00045 2.11301 A23 2.08136 0.00008 -0.00052 0.00022 -0.00030 2.08106 A24 2.08834 0.00005 0.00041 0.00035 0.00076 2.08910 A25 2.09632 0.00001 -0.00022 0.00004 -0.00018 2.09614 A26 2.09076 0.00004 0.00015 0.00017 0.00031 2.09108 A27 2.09609 -0.00005 0.00007 -0.00020 -0.00013 2.09596 A28 2.08514 0.00004 0.00010 0.00016 0.00025 2.08539 A29 2.09859 0.00002 -0.00001 0.00020 0.00018 2.09877 A30 2.09944 -0.00005 -0.00009 -0.00032 -0.00041 2.09902 A31 2.09680 -0.00001 0.00017 -0.00003 0.00014 2.09694 A32 2.09706 -0.00010 -0.00002 -0.00057 -0.00058 2.09648 A33 2.08931 0.00010 -0.00015 0.00059 0.00044 2.08975 A34 2.11306 -0.00009 -0.00026 -0.00043 -0.00069 2.11238 A35 2.08177 0.00010 0.00018 0.00073 0.00090 2.08268 A36 2.08833 -0.00001 0.00007 -0.00029 -0.00021 2.08812 D1 3.13152 0.00003 -0.00337 0.01374 0.01037 -3.14130 D2 -1.01297 -0.00006 -0.00268 0.01128 0.00860 -1.00438 D3 0.99428 0.00011 -0.00347 0.01465 0.01118 1.00547 D4 0.99662 0.00014 -0.00281 0.01591 0.01310 1.00973 D5 3.13532 0.00005 -0.00212 0.01345 0.01133 -3.13654 D6 -1.14061 0.00022 -0.00290 0.01682 0.01392 -1.12670 D7 -1.01556 -0.00009 -0.00341 0.01163 0.00821 -1.00735 D8 1.12313 -0.00018 -0.00273 0.00917 0.00644 1.12957 D9 3.13039 -0.00001 -0.00351 0.01254 0.00903 3.13941 D10 -1.50014 -0.00006 -0.04637 -0.03770 -0.08407 -1.58421 D11 1.61364 -0.00014 -0.04445 -0.04999 -0.09445 1.51920 D12 0.62448 0.00000 -0.04712 -0.03796 -0.08509 0.53939 D13 -2.54493 -0.00008 -0.04521 -0.05026 -0.09547 -2.64039 D14 2.65573 0.00001 -0.04558 -0.03625 -0.08184 2.57390 D15 -0.51367 -0.00006 -0.04367 -0.04855 -0.09221 -0.60589 D16 3.14041 -0.00001 0.00036 0.00723 0.00759 -3.13518 D17 -1.04634 -0.00003 0.00040 0.00648 0.00688 -1.03946 D18 1.04423 0.00000 0.00027 0.00733 0.00761 1.05184 D19 1.01115 0.00009 -0.00021 0.00954 0.00934 1.02049 D20 3.10759 0.00006 -0.00017 0.00880 0.00863 3.11621 D21 -1.08503 0.00009 -0.00030 0.00965 0.00935 -1.07568 D22 -1.01487 -0.00002 -0.00041 0.00672 0.00630 -1.00856 D23 1.08156 -0.00004 -0.00038 0.00597 0.00559 1.08716 D24 -3.11105 -0.00002 -0.00050 0.00682 0.00632 -3.10474 D25 3.10972 -0.00002 0.00015 -0.00484 -0.00472 3.10501 D26 -0.03861 0.00000 -0.00098 -0.00277 -0.00376 -0.04238 D27 -0.00491 0.00006 -0.00171 0.00715 0.00544 0.00054 D28 3.12994 0.00009 -0.00284 0.00923 0.00639 3.13634 D29 -3.11016 0.00003 -0.00065 0.00649 0.00582 -3.10434 D30 0.03743 -0.00001 0.00126 0.00361 0.00485 0.04228 D31 0.00429 -0.00004 0.00121 -0.00547 -0.00427 0.00003 D32 -3.13130 -0.00008 0.00312 -0.00836 -0.00524 -3.13653 D33 0.00132 -0.00002 0.00040 -0.00243 -0.00203 -0.00071 D34 3.13734 -0.00001 -0.00008 -0.00110 -0.00119 3.13615 D35 -3.13350 -0.00005 0.00154 -0.00451 -0.00298 -3.13648 D36 0.00252 -0.00003 0.00105 -0.00319 -0.00214 0.00038 D37 0.00298 -0.00004 0.00145 -0.00413 -0.00267 0.00030 D38 3.13723 0.00003 0.00003 0.00179 0.00182 3.13905 D39 -3.13302 -0.00006 0.00194 -0.00546 -0.00352 -3.13654 D40 0.00123 0.00001 0.00052 0.00046 0.00097 0.00221 D41 -0.00358 0.00007 -0.00195 0.00578 0.00383 0.00025 D42 3.13349 0.00005 -0.00163 0.00492 0.00329 3.13678 D43 -3.13783 0.00000 -0.00053 -0.00014 -0.00067 -3.13850 D44 -0.00076 -0.00001 -0.00021 -0.00100 -0.00121 -0.00197 D45 -0.00010 -0.00002 0.00062 -0.00093 -0.00032 -0.00042 D46 3.13547 0.00002 -0.00131 0.00197 0.00066 3.13613 D47 -3.13719 -0.00001 0.00029 -0.00006 0.00023 -3.13696 D48 -0.00162 0.00003 -0.00163 0.00284 0.00120 -0.00042 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.163207 0.001800 NO RMS Displacement 0.050525 0.001200 NO Predicted change in Energy=-2.868336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060121 -0.210994 0.019492 2 6 0 0.040899 0.206244 1.500873 3 6 0 1.468585 0.127953 2.046881 4 1 0 1.508658 0.423387 3.101477 5 1 0 1.868147 -0.891115 1.971498 6 1 0 2.145043 0.788702 1.490430 7 1 0 -0.346026 1.228253 1.610729 8 1 0 -0.623280 -0.434074 2.097131 9 6 0 -1.471145 -0.133612 -0.521614 10 6 0 -2.325652 -1.243731 -0.457927 11 6 0 -3.641579 -1.166623 -0.915405 12 6 0 -4.129341 0.029137 -1.446965 13 6 0 -3.290572 1.142831 -1.516419 14 6 0 -1.974864 1.059206 -1.057726 15 1 0 -1.326503 1.931118 -1.120510 16 1 0 -3.658194 2.077560 -1.932413 17 1 0 -5.153194 0.091261 -1.806182 18 1 0 -4.284821 -2.041366 -0.860943 19 1 0 -1.950888 -2.180244 -0.049306 20 1 0 0.322371 -1.235050 -0.087676 21 1 0 0.602619 0.431155 -0.576758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542330 0.000000 3 C 2.561666 1.530537 0.000000 4 H 3.515983 2.182522 1.095929 0.000000 5 H 2.826855 2.182778 1.097192 1.770310 0.000000 6 H 2.832984 2.183298 1.097188 1.770286 1.769147 7 H 2.164534 1.098309 2.166495 2.511970 3.086168 8 H 2.164139 1.098483 2.166634 2.507810 2.536115 9 C 1.513200 2.547987 3.912493 4.724010 4.235598 10 C 2.535174 3.397041 4.748876 5.490954 4.859464 11 C 3.822840 4.613438 6.046888 6.722233 6.226331 12 C 4.332056 5.109992 6.599508 7.254708 6.964382 13 C 3.824615 4.591291 6.031307 6.698894 6.550945 14 C 2.537725 3.367087 4.728971 5.462432 5.267702 15 H 2.737147 3.422956 4.593070 5.304391 5.266052 16 H 4.689727 5.382617 6.776402 7.400858 7.388775 17 H 5.418841 6.158607 7.661293 8.281045 8.033378 18 H 4.687593 5.416805 6.801696 7.439098 6.870576 19 H 2.730875 3.473556 4.627588 5.354884 4.508939 20 H 1.098397 2.163341 2.779914 3.785286 2.597675 21 H 1.098678 2.163947 2.779445 3.788190 3.137446 6 7 8 9 10 6 H 0.000000 7 H 2.532410 0.000000 8 H 3.086565 1.754077 0.000000 9 C 4.239788 2.769018 2.768931 0.000000 10 C 5.283370 3.782719 3.175207 1.402355 0.000000 11 C 6.564780 4.793481 4.326908 2.435768 1.395312 12 C 6.969442 5.010074 5.006760 2.819355 2.419025 13 C 6.221934 4.296127 4.760128 2.435007 2.783371 14 C 4.851794 3.130869 3.742965 1.401415 2.405479 15 H 4.491520 2.985803 4.054857 2.154695 3.393668 16 H 6.859634 4.923986 5.635267 3.415087 3.870498 17 H 8.038554 6.006405 6.002662 3.906170 3.405142 18 H 7.408198 5.684512 4.973979 3.416349 2.153367 19 H 5.287918 4.116934 3.069013 2.154513 1.088336 20 H 3.147717 3.065811 2.511813 2.148993 2.673796 21 H 2.603878 2.514039 3.066127 2.150001 3.375520 11 12 13 14 15 11 C 0.000000 12 C 1.396535 0.000000 13 C 2.412053 1.395948 0.000000 14 C 2.784333 2.419570 1.395880 0.000000 15 H 3.872680 3.402940 2.153070 1.088368 0.000000 16 H 3.399898 2.157238 1.087160 2.153072 2.473341 17 H 2.158874 1.086817 2.158500 3.405714 4.301021 18 H 1.087153 2.157448 3.399602 3.871457 4.959804 19 H 2.153135 3.403009 3.871692 3.392863 4.294256 20 H 4.050027 4.823233 4.555105 3.388495 3.716202 21 H 4.547615 4.828077 4.067725 2.696145 2.503411 16 17 18 19 20 16 H 0.000000 17 H 2.489246 0.000000 18 H 4.301891 2.489106 0.000000 19 H 4.958818 4.301292 2.474931 0.000000 20 H 5.497394 5.890177 4.740707 2.462229 0.000000 21 H 4.764764 5.895456 5.484633 3.690259 1.758971 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 1.357764 0.028327 0.696726 2 6 0 2.247133 -0.019574 -0.562445 3 6 0 3.742724 -0.002807 -0.237687 4 1 0 4.348988 -0.031063 -1.150214 5 1 0 4.019264 0.902239 0.317515 6 1 0 4.026872 -0.865883 0.377277 7 1 0 1.999829 -0.920632 -1.139694 8 1 0 1.995126 0.832075 -1.208860 9 6 0 -0.121164 0.011388 0.376942 10 6 0 -0.828975 1.207948 0.192963 11 6 0 -2.182789 1.199065 -0.144683 12 6 0 -2.856420 -0.013570 -0.306075 13 6 0 -2.164908 -1.212855 -0.126641 14 6 0 -0.810753 -1.197389 0.211742 15 1 0 -0.280893 -2.137263 0.354675 16 1 0 -2.680222 -2.162741 -0.245311 17 1 0 -3.911472 -0.023336 -0.566736 18 1 0 -2.712859 2.138906 -0.277446 19 1 0 -0.311636 2.156757 0.321796 20 1 0 1.602734 0.932614 1.270076 21 1 0 1.608596 -0.824881 1.341870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3569795 0.8480884 0.7590518 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 410.0538768040 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= 4.68D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/385199/Gau-16645.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.023349 -0.000058 -0.003773 Ang= 2.71 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) = -350.194274604 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 0.000467236 0.000302787 -0.000039661 2 6 -0.000627216 -0.000011923 0.000012511 3 6 0.000569199 -0.000083452 0.000129305 4 1 -0.000055797 0.000034754 0.000004528 5 1 -0.000072554 0.000027442 0.000036193 6 1 -0.000107064 -0.000019043 -0.000038547 7 1 0.000125199 -0.000002580 0.000006315 8 1 0.000194114 0.000022885 -0.000128627 9 6 -0.000782458 -0.000762709 0.000394119 10 6 0.000378835 0.000302996 -0.000187191 11 6 -0.000128645 0.000363556 -0.000197475 12 6 0.000074584 -0.000272553 0.000250293 13 6 0.000348409 0.000040922 0.000010015 14 6 -0.000064497 0.000049452 -0.000212275 15 1 -0.000014474 -0.000037046 0.000001039 16 1 -0.000054740 -0.000041753 -0.000014945 17 1 0.000029796 -0.000003857 -0.000035183 18 1 0.000011831 0.000010735 0.000008421 19 1 -0.000103402 0.000008395 -0.000021291 20 1 -0.000081944 0.000011153 -0.000075509 21 1 -0.000106413 0.000059838 0.000097965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782458 RMS 0.000229919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537823 RMS 0.000121801 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 4 5 6 DE= -1.87D-05 DEPred=-2.87D-05 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.7573D+00 6.6700D-01 Trust test= 6.51D-01 RLast= 2.22D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00245 0.00249 0.01349 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01775 Eigenvalues --- 0.01818 0.01921 0.03385 0.03881 0.04612 Eigenvalues --- 0.05304 0.05376 0.05411 0.08341 0.09291 Eigenvalues --- 0.12278 0.12805 0.15561 0.15991 0.16000 Eigenvalues --- 0.16000 0.16002 0.16011 0.16042 0.16184 Eigenvalues --- 0.21984 0.22000 0.22029 0.22306 0.23055 Eigenvalues --- 0.24987 0.27570 0.28650 0.29039 0.34390 Eigenvalues --- 0.34762 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34837 0.34859 Eigenvalues --- 0.34939 0.38232 0.38576 0.41639 0.41728 Eigenvalues --- 0.41856 0.48082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.66107379D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79487 0.15749 -0.17515 0.22278 Iteration 1 RMS(Cart)= 0.02681922 RMS(Int)= 0.00026590 Iteration 2 RMS(Cart)= 0.00036168 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91458 0.00000 0.00017 -0.00035 -0.00018 2.91440 R2 2.85953 0.00027 0.00181 -0.00033 0.00148 2.86102 R3 2.07567 -0.00003 0.00008 -0.00002 0.00006 2.07573 R4 2.07620 -0.00008 -0.00051 0.00004 -0.00047 2.07573 R5 2.89230 0.00036 0.00150 0.00025 0.00176 2.89405 R6 2.07550 -0.00005 -0.00038 0.00008 -0.00029 2.07521 R7 2.07583 -0.00020 -0.00052 -0.00016 -0.00067 2.07516 R8 2.07101 0.00001 -0.00011 0.00008 -0.00003 2.07098 R9 2.07339 -0.00005 -0.00015 -0.00007 -0.00022 2.07317 R10 2.07338 -0.00005 -0.00018 -0.00005 -0.00023 2.07316 R11 2.65007 -0.00044 0.00005 -0.00091 -0.00086 2.64921 R12 2.64829 0.00003 -0.00038 0.00024 -0.00014 2.64815 R13 2.63676 0.00004 -0.00018 0.00015 -0.00002 2.63673 R14 2.05666 -0.00005 -0.00018 0.00001 -0.00017 2.05649 R15 2.63907 -0.00037 0.00002 -0.00066 -0.00064 2.63843 R16 2.05442 -0.00001 0.00001 -0.00003 -0.00003 2.05440 R17 2.63796 -0.00004 -0.00028 0.00003 -0.00025 2.63771 R18 2.05379 -0.00002 0.00001 -0.00003 -0.00003 2.05376 R19 2.63783 -0.00030 0.00018 -0.00061 -0.00043 2.63740 R20 2.05443 -0.00001 -0.00001 -0.00002 -0.00003 2.05440 R21 2.05672 -0.00004 -0.00018 0.00000 -0.00017 2.05654 A1 1.97219 0.00027 0.00181 0.00037 0.00217 1.97436 A2 1.89982 -0.00001 0.00009 0.00022 0.00031 1.90013 A3 1.90036 -0.00011 -0.00036 -0.00013 -0.00049 1.89987 A4 1.91506 -0.00015 -0.00031 -0.00073 -0.00102 1.91403 A5 1.91615 -0.00009 -0.00183 0.00023 -0.00160 1.91455 A6 1.85658 0.00007 0.00053 0.00002 0.00056 1.85714 A7 1.97132 -0.00006 -0.00124 0.00011 -0.00113 1.97020 A8 1.90152 0.00004 -0.00016 0.00023 0.00007 1.90159 A9 1.90081 0.00003 0.00142 -0.00032 0.00111 1.90192 A10 1.91828 -0.00004 -0.00016 -0.00062 -0.00078 1.91750 A11 1.91829 -0.00001 -0.00124 0.00051 -0.00074 1.91755 A12 1.84951 0.00005 0.00156 0.00010 0.00166 1.85117 A13 1.94293 -0.00005 -0.00041 -0.00013 -0.00054 1.94239 A14 1.94195 -0.00002 -0.00064 0.00027 -0.00037 1.94159 A15 1.94269 -0.00012 -0.00075 -0.00021 -0.00096 1.94173 A16 1.87882 0.00004 0.00060 -0.00003 0.00057 1.87939 A17 1.87879 0.00008 0.00052 0.00005 0.00058 1.87937 A18 1.87546 0.00008 0.00079 0.00006 0.00084 1.87630 A19 2.10769 0.00052 0.00028 0.00156 0.00187 2.10956 A20 2.11237 -0.00054 -0.00041 -0.00146 -0.00185 2.11053 A21 2.06251 0.00003 0.00027 -0.00005 0.00023 2.06274 A22 2.11301 -0.00007 -0.00033 -0.00014 -0.00047 2.11254 A23 2.08106 0.00013 0.00088 0.00024 0.00112 2.08218 A24 2.08910 -0.00006 -0.00056 -0.00009 -0.00064 2.08846 A25 2.09614 0.00007 0.00015 0.00023 0.00038 2.09652 A26 2.09108 -0.00004 0.00004 -0.00023 -0.00019 2.09089 A27 2.09596 -0.00003 -0.00019 0.00000 -0.00019 2.09577 A28 2.08539 0.00000 0.00008 -0.00007 0.00002 2.08541 A29 2.09877 0.00001 -0.00008 0.00008 0.00000 2.09876 A30 2.09902 -0.00001 0.00000 -0.00002 -0.00002 2.09900 A31 2.09694 -0.00006 -0.00016 -0.00017 -0.00032 2.09662 A32 2.09648 -0.00004 -0.00014 -0.00018 -0.00032 2.09616 A33 2.08975 0.00010 0.00030 0.00034 0.00064 2.09039 A34 2.11238 0.00003 -0.00001 0.00018 0.00016 2.11254 A35 2.08268 -0.00002 -0.00006 -0.00011 -0.00017 2.08251 A36 2.08812 -0.00001 0.00008 -0.00007 0.00001 2.08813 D1 -3.14130 0.00001 -0.00171 0.00251 0.00080 -3.14050 D2 -1.00438 -0.00006 -0.00285 0.00195 -0.00090 -1.00528 D3 1.00547 0.00004 -0.00030 0.00202 0.00171 1.00718 D4 1.00973 0.00002 -0.00261 0.00303 0.00042 1.01015 D5 -3.13654 -0.00004 -0.00375 0.00247 -0.00128 -3.13782 D6 -1.12670 0.00005 -0.00120 0.00254 0.00134 -1.12536 D7 -1.00735 0.00000 -0.00310 0.00295 -0.00015 -1.00750 D8 1.12957 -0.00006 -0.00424 0.00239 -0.00185 1.12772 D9 3.13941 0.00003 -0.00169 0.00246 0.00077 3.14018 D10 -1.58421 -0.00004 0.04813 -0.00442 0.04371 -1.54049 D11 1.51920 0.00007 0.05535 -0.00279 0.05257 1.57176 D12 0.53939 0.00003 0.04927 -0.00441 0.04486 0.58425 D13 -2.64039 0.00014 0.05650 -0.00278 0.05372 -2.58667 D14 2.57390 -0.00002 0.04869 -0.00467 0.04402 2.61791 D15 -0.60589 0.00009 0.05592 -0.00304 0.05287 -0.55301 D16 -3.13518 -0.00003 -0.00128 -0.00649 -0.00776 3.14025 D17 -1.03946 -0.00002 -0.00122 -0.00644 -0.00766 -1.04711 D18 1.05184 -0.00002 -0.00115 -0.00633 -0.00748 1.04436 D19 1.02049 -0.00001 -0.00012 -0.00641 -0.00652 1.01397 D20 3.11621 -0.00001 -0.00006 -0.00635 -0.00641 3.10980 D21 -1.07568 0.00000 0.00001 -0.00624 -0.00624 -1.08192 D22 -1.00856 -0.00004 -0.00119 -0.00646 -0.00765 -1.01622 D23 1.08716 -0.00004 -0.00114 -0.00641 -0.00755 1.07961 D24 -3.10474 -0.00003 -0.00107 -0.00630 -0.00737 -3.11210 D25 3.10501 0.00004 0.00584 -0.00097 0.00488 3.10988 D26 -0.04238 0.00007 0.00495 0.00172 0.00667 -0.03571 D27 0.00054 -0.00006 -0.00118 -0.00252 -0.00369 -0.00316 D28 3.13634 -0.00003 -0.00207 0.00017 -0.00190 3.13443 D29 -3.10434 -0.00008 -0.00639 0.00061 -0.00578 -3.11012 D30 0.04228 -0.00006 -0.00615 -0.00014 -0.00628 0.03600 D31 0.00003 0.00004 0.00065 0.00223 0.00288 0.00291 D32 -3.13653 0.00006 0.00089 0.00149 0.00238 -3.13416 D33 -0.00071 0.00003 0.00041 0.00143 0.00184 0.00113 D34 3.13615 0.00003 0.00033 0.00146 0.00180 3.13795 D35 -3.13648 0.00000 0.00130 -0.00127 0.00004 -3.13644 D36 0.00038 0.00000 0.00123 -0.00123 0.00000 0.00038 D37 0.00030 0.00003 0.00090 0.00001 0.00091 0.00121 D38 3.13905 -0.00002 0.00028 -0.00146 -0.00118 3.13788 D39 -3.13654 0.00003 0.00098 -0.00002 0.00095 -3.13559 D40 0.00221 -0.00002 0.00036 -0.00149 -0.00114 0.00107 D41 0.00025 -0.00005 -0.00142 -0.00030 -0.00171 -0.00146 D42 3.13678 -0.00004 -0.00032 -0.00109 -0.00140 3.13538 D43 -3.13850 0.00001 -0.00080 0.00118 0.00038 -3.13812 D44 -0.00197 0.00001 0.00030 0.00039 0.00069 -0.00128 D45 -0.00042 0.00001 0.00064 -0.00086 -0.00022 -0.00063 D46 3.13613 -0.00001 0.00040 -0.00011 0.00029 3.13642 D47 -3.13696 0.00000 -0.00046 -0.00007 -0.00052 -3.13749 D48 -0.00042 -0.00001 -0.00070 0.00068 -0.00002 -0.00044 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.087077 0.001800 NO RMS Displacement 0.026829 0.001200 NO Predicted change in Energy=-7.297647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060280 -0.191593 0.018941 2 6 0 0.039622 0.187339 1.510557 3 6 0 1.471898 0.117193 2.048193 4 1 0 1.512959 0.392349 3.108207 5 1 0 1.884094 -0.894790 1.950427 6 1 0 2.135761 0.798152 1.501258 7 1 0 -0.361718 1.200117 1.648930 8 1 0 -0.610543 -0.479310 2.092578 9 6 0 -1.473934 -0.122593 -0.518624 10 6 0 -2.329259 -1.230354 -0.437303 11 6 0 -3.644557 -1.159058 -0.897486 12 6 0 -4.129784 0.027217 -1.451266 13 6 0 -3.288913 1.137674 -1.541412 14 6 0 -1.974327 1.060288 -1.079115 15 1 0 -1.324114 1.929420 -1.157709 16 1 0 -3.654563 2.064610 -1.976119 17 1 0 -5.152862 0.084033 -1.813514 18 1 0 -4.289400 -2.031512 -0.827670 19 1 0 -1.957393 -2.160204 -0.011419 20 1 0 0.337894 -1.206211 -0.117278 21 1 0 0.589559 0.477234 -0.561508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542235 0.000000 3 C 2.561403 1.531466 0.000000 4 H 3.515627 2.182942 1.095913 0.000000 5 H 2.829438 2.183247 1.097075 1.770571 0.000000 6 H 2.828331 2.183341 1.097068 1.770549 1.769503 7 H 2.164391 1.098153 2.166629 2.509261 3.085970 8 H 2.164611 1.098127 2.166644 2.510090 2.532991 9 C 1.513986 2.550389 3.914585 4.726584 4.238968 10 C 2.536818 3.378699 4.737338 5.474161 4.854503 11 C 3.823985 4.602676 6.040195 6.712109 6.224663 12 C 4.332464 5.116833 6.605539 7.263791 6.970534 13 C 3.824358 4.614845 6.049129 6.725506 6.563829 14 C 2.537027 3.394765 4.748258 5.490079 5.280896 15 H 2.735046 3.466160 4.623814 5.348795 5.284815 16 H 4.689304 5.415538 6.802067 7.439765 7.406249 17 H 5.419247 6.166198 7.668202 8.291656 8.040155 18 H 4.689084 5.397317 6.788231 7.418463 6.864546 19 H 2.734115 3.437358 4.603105 5.318922 4.495234 20 H 1.098430 2.163514 2.779681 3.786809 2.600600 21 H 1.098427 2.163313 2.778254 3.785061 3.141352 6 7 8 9 10 6 H 0.000000 7 H 2.533927 0.000000 8 H 3.086058 1.754768 0.000000 9 C 4.237639 2.772161 2.773278 0.000000 10 C 5.273448 3.759093 3.149341 1.401902 0.000000 11 C 6.557188 4.777758 4.313674 2.435036 1.395299 12 C 6.969131 5.018489 5.020006 2.818830 2.418987 13 C 6.228980 4.330202 4.795225 2.434854 2.783442 14 C 4.860027 3.172112 3.780199 1.401339 2.405191 15 H 4.507838 3.055374 4.107984 2.154445 3.393151 16 H 6.871965 4.973043 5.682594 3.415156 3.870552 17 H 8.038762 6.015747 6.017272 3.905630 3.405040 18 H 7.396864 5.657178 4.946834 3.415602 2.153229 19 H 5.271998 4.073658 3.011015 2.154727 1.088247 20 H 3.141569 3.065838 2.512246 2.148959 2.686392 21 H 2.597832 2.512674 3.065843 2.149333 3.383901 11 12 13 14 15 11 C 0.000000 12 C 1.396198 0.000000 13 C 2.411659 1.395816 0.000000 14 C 2.783551 2.419034 1.395652 0.000000 15 H 3.871804 3.402401 2.152794 1.088275 0.000000 16 H 3.399351 2.156913 1.087143 2.153246 2.473673 17 H 2.158556 1.086802 2.158357 3.405217 4.300563 18 H 1.087140 2.157016 3.399138 3.870661 4.958914 19 H 2.152656 3.402536 3.871669 3.392908 4.294187 20 H 4.058431 4.822967 4.547052 3.377649 3.698236 21 H 4.551711 4.823523 4.054496 2.679809 2.475165 16 17 18 19 20 16 H 0.000000 17 H 2.488780 0.000000 18 H 4.301182 2.488571 0.000000 19 H 4.958778 4.300600 2.474083 0.000000 20 H 5.485733 5.889851 4.753696 2.487901 0.000000 21 H 4.746941 5.890460 5.492622 3.707511 1.759166 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 1.357686 -0.013847 0.692835 2 6 0 2.251457 0.009801 -0.563789 3 6 0 3.746425 0.001213 -0.231547 4 1 0 4.356461 0.017019 -1.141839 5 1 0 4.024710 0.874572 0.371259 6 1 0 4.021936 -0.894628 0.338646 7 1 0 2.004205 -0.855104 -1.193667 8 1 0 2.006616 0.899327 -1.159338 9 6 0 -0.121575 -0.007000 0.370512 10 6 0 -0.816047 1.199471 0.204787 11 6 0 -2.170737 1.209796 -0.129233 12 6 0 -2.858725 0.007362 -0.302996 13 6 0 -2.181139 -1.201823 -0.138521 14 6 0 -0.826008 -1.205680 0.195319 15 1 0 -0.306677 -2.153025 0.326378 16 1 0 -2.708424 -2.143985 -0.265730 17 1 0 -3.914739 0.012948 -0.559788 18 1 0 -2.690327 2.157129 -0.249483 19 1 0 -0.288326 2.141090 0.343153 20 1 0 1.603402 0.853870 1.319923 21 1 0 1.603135 -0.904974 1.286289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3670013 0.8467744 0.7577705 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 409.9796189226 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-13362/385199/Gau-16645.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011921 0.000139 0.001641 Ang= -1.38 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) = -350.194283713 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 -0.000055003 -0.000010117 -0.000000832 2 6 0.000000642 0.000064768 -0.000031890 3 6 0.000005542 -0.000030198 0.000007213 4 1 -0.000005400 -0.000006795 0.000010465 5 1 0.000005548 0.000006410 -0.000004815 6 1 -0.000012064 0.000008393 0.000009279 7 1 -0.000012183 -0.000013392 -0.000023998 8 1 -0.000021330 -0.000007374 0.000020334 9 6 0.000103818 -0.000224237 -0.000096031 10 6 0.000098330 0.000144964 0.000102279 11 6 -0.000070463 0.000054484 -0.000028871 12 6 -0.000026210 -0.000106550 0.000005386 13 6 0.000081553 0.000083600 0.000019748 14 6 -0.000111338 0.000125633 0.000008191 15 1 0.000014778 -0.000008832 -0.000004647 16 1 -0.000012985 -0.000008458 -0.000009737 17 1 0.000003407 0.000004004 -0.000004997 18 1 0.000019198 -0.000018056 -0.000008907 19 1 0.000013670 -0.000038457 -0.000015333 20 1 0.000029717 -0.000009752 0.000062740 21 1 -0.000049229 -0.000010039 -0.000015577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224237 RMS 0.000055968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129652 RMS 0.000028715 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -9.11D-06 DEPred=-7.30D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.7573D+00 3.6753D-01 Trust test= 1.25D+00 RLast= 1.23D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00250 0.00251 0.01469 0.01762 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01793 Eigenvalues --- 0.01826 0.01985 0.03399 0.03840 0.04501 Eigenvalues --- 0.05249 0.05383 0.05416 0.08314 0.09304 Eigenvalues --- 0.12269 0.12938 0.15075 0.15979 0.16000 Eigenvalues --- 0.16000 0.16009 0.16011 0.16027 0.16181 Eigenvalues --- 0.21295 0.22001 0.22044 0.22318 0.22384 Eigenvalues --- 0.23650 0.27707 0.28669 0.29166 0.34322 Eigenvalues --- 0.34790 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34819 0.34862 0.34865 Eigenvalues --- 0.34952 0.38249 0.38560 0.40172 0.41729 Eigenvalues --- 0.41845 0.48225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.75105530D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82574 0.23823 -0.04863 -0.02809 0.01275 Iteration 1 RMS(Cart)= 0.00862866 RMS(Int)= 0.00002707 Iteration 2 RMS(Cart)= 0.00003539 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91440 -0.00003 0.00029 -0.00026 0.00004 2.91444 R2 2.86102 -0.00009 0.00002 -0.00024 -0.00022 2.86080 R3 2.07573 0.00001 -0.00017 0.00008 -0.00008 2.07565 R4 2.07573 -0.00003 0.00006 -0.00009 -0.00003 2.07570 R5 2.89405 0.00001 -0.00005 0.00013 0.00008 2.89413 R6 2.07521 -0.00001 -0.00002 -0.00001 -0.00003 2.07518 R7 2.07516 0.00003 0.00005 -0.00003 0.00002 2.07518 R8 2.07098 0.00000 -0.00001 0.00003 0.00002 2.07099 R9 2.07317 0.00000 0.00001 -0.00002 -0.00001 2.07316 R10 2.07316 -0.00001 0.00002 -0.00003 -0.00002 2.07314 R11 2.64921 -0.00013 0.00003 -0.00046 -0.00042 2.64879 R12 2.64815 0.00013 0.00001 0.00032 0.00034 2.64848 R13 2.63673 0.00005 0.00004 0.00014 0.00018 2.63692 R14 2.05649 0.00003 -0.00003 0.00008 0.00005 2.05654 R15 2.63843 -0.00003 0.00001 -0.00021 -0.00020 2.63823 R16 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R17 2.63771 0.00008 0.00005 0.00017 0.00023 2.63794 R18 2.05376 0.00000 0.00000 -0.00001 -0.00001 2.05375 R19 2.63740 -0.00003 -0.00002 -0.00018 -0.00020 2.63720 R20 2.05440 0.00000 0.00000 0.00000 0.00000 2.05441 R21 2.05654 0.00000 0.00001 0.00000 0.00001 2.05655 A1 1.97436 -0.00007 -0.00056 -0.00001 -0.00057 1.97379 A2 1.90013 -0.00003 0.00006 -0.00014 -0.00008 1.90005 A3 1.89987 0.00005 0.00003 0.00003 0.00006 1.89993 A4 1.91403 0.00007 0.00006 0.00029 0.00036 1.91439 A5 1.91455 -0.00002 0.00023 -0.00030 -0.00007 1.91448 A6 1.85714 0.00000 0.00022 0.00014 0.00036 1.85750 A7 1.97020 0.00000 0.00017 -0.00008 0.00008 1.97028 A8 1.90159 -0.00001 -0.00008 0.00007 -0.00002 1.90158 A9 1.90192 0.00000 -0.00025 -0.00006 -0.00031 1.90160 A10 1.91750 0.00002 0.00007 0.00011 0.00018 1.91769 A11 1.91755 -0.00001 0.00008 -0.00008 0.00000 1.91755 A12 1.85117 0.00000 0.00000 0.00006 0.00006 1.85123 A13 1.94239 0.00000 0.00004 -0.00007 -0.00004 1.94235 A14 1.94159 0.00001 -0.00004 0.00012 0.00008 1.94166 A15 1.94173 -0.00001 0.00010 -0.00020 -0.00010 1.94163 A16 1.87939 0.00000 -0.00005 0.00004 -0.00001 1.87938 A17 1.87937 0.00000 -0.00004 0.00007 0.00003 1.87940 A18 1.87630 0.00000 -0.00002 0.00005 0.00004 1.87634 A19 2.10956 -0.00001 -0.00016 0.00040 0.00024 2.10980 A20 2.11053 0.00000 0.00005 -0.00042 -0.00037 2.11016 A21 2.06274 0.00001 0.00005 0.00001 0.00006 2.06280 A22 2.11254 0.00000 0.00004 -0.00006 -0.00002 2.11252 A23 2.08218 0.00001 -0.00020 0.00021 0.00001 2.08219 A24 2.08846 -0.00001 0.00016 -0.00015 0.00001 2.08847 A25 2.09652 0.00001 -0.00008 0.00012 0.00003 2.09655 A26 2.09089 -0.00003 0.00007 -0.00019 -0.00013 2.09076 A27 2.09577 0.00001 0.00002 0.00007 0.00009 2.09586 A28 2.08541 0.00000 0.00002 -0.00001 0.00002 2.08543 A29 2.09876 0.00001 0.00001 0.00004 0.00005 2.09882 A30 2.09900 -0.00001 -0.00003 -0.00004 -0.00007 2.09893 A31 2.09662 -0.00002 0.00007 -0.00013 -0.00006 2.09656 A32 2.09616 -0.00001 0.00000 -0.00011 -0.00010 2.09606 A33 2.09039 0.00003 -0.00007 0.00024 0.00016 2.09056 A34 2.11254 -0.00001 -0.00009 0.00007 -0.00002 2.11252 A35 2.08251 -0.00001 0.00010 -0.00014 -0.00003 2.08248 A36 2.08813 0.00002 -0.00001 0.00007 0.00006 2.08818 D1 -3.14050 0.00000 0.00038 -0.00171 -0.00133 3.14136 D2 -1.00528 0.00002 0.00052 -0.00157 -0.00105 -1.00633 D3 1.00718 0.00001 0.00034 -0.00150 -0.00116 1.00602 D4 1.01015 -0.00002 0.00063 -0.00197 -0.00135 1.00881 D5 -3.13782 0.00000 0.00077 -0.00184 -0.00107 -3.13888 D6 -1.12536 -0.00001 0.00059 -0.00177 -0.00118 -1.12653 D7 -1.00750 -0.00003 0.00031 -0.00207 -0.00176 -1.00926 D8 1.12772 -0.00001 0.00045 -0.00194 -0.00148 1.12624 D9 3.14018 -0.00002 0.00027 -0.00187 -0.00159 3.13859 D10 -1.54049 0.00002 -0.01381 -0.00005 -0.01386 -1.55435 D11 1.57176 -0.00003 -0.01567 -0.00082 -0.01648 1.55528 D12 0.58425 -0.00002 -0.01407 -0.00003 -0.01409 0.57016 D13 -2.58667 -0.00006 -0.01593 -0.00080 -0.01672 -2.60340 D14 2.61791 0.00001 -0.01363 0.00014 -0.01349 2.60442 D15 -0.55301 -0.00003 -0.01549 -0.00063 -0.01612 -0.56913 D16 3.14025 0.00001 0.00187 0.00002 0.00189 -3.14105 D17 -1.04711 0.00001 0.00180 0.00010 0.00191 -1.04521 D18 1.04436 0.00001 0.00182 0.00012 0.00194 1.04630 D19 1.01397 0.00001 0.00181 -0.00009 0.00172 1.01569 D20 3.10980 0.00001 0.00174 -0.00001 0.00174 3.11153 D21 -1.08192 0.00001 0.00176 0.00001 0.00177 -1.08015 D22 -1.01622 0.00000 0.00172 -0.00018 0.00154 -1.01467 D23 1.07961 0.00000 0.00165 -0.00009 0.00156 1.08117 D24 -3.11210 0.00000 0.00167 -0.00008 0.00159 -3.11051 D25 3.10988 -0.00002 -0.00090 -0.00053 -0.00144 3.10845 D26 -0.03571 -0.00004 -0.00125 -0.00119 -0.00244 -0.03815 D27 -0.00316 0.00003 0.00090 0.00023 0.00113 -0.00203 D28 3.13443 0.00000 0.00056 -0.00044 0.00012 3.13456 D29 -3.11012 0.00003 0.00109 0.00059 0.00168 -3.10843 D30 0.03600 0.00003 0.00122 0.00089 0.00210 0.03810 D31 0.00291 -0.00002 -0.00073 -0.00015 -0.00087 0.00203 D32 -3.13416 -0.00001 -0.00060 0.00015 -0.00045 -3.13461 D33 0.00113 -0.00002 -0.00043 -0.00027 -0.00071 0.00043 D34 3.13795 -0.00002 -0.00039 -0.00059 -0.00097 3.13698 D35 -3.13644 0.00001 -0.00009 0.00039 0.00031 -3.13614 D36 0.00038 0.00000 -0.00004 0.00008 0.00004 0.00041 D37 0.00121 0.00000 -0.00024 0.00023 -0.00001 0.00121 D38 3.13788 0.00000 0.00036 -0.00040 -0.00004 3.13783 D39 -3.13559 0.00000 -0.00028 0.00054 0.00026 -3.13533 D40 0.00107 0.00001 0.00031 -0.00009 0.00023 0.00130 D41 -0.00146 0.00001 0.00041 -0.00015 0.00026 -0.00120 D42 3.13538 0.00000 0.00039 -0.00038 0.00001 3.13538 D43 -3.13812 0.00001 -0.00018 0.00048 0.00030 -3.13782 D44 -0.00128 0.00000 -0.00021 0.00025 0.00004 -0.00124 D45 -0.00063 0.00000 0.00008 0.00011 0.00019 -0.00044 D46 3.13642 0.00000 -0.00005 -0.00018 -0.00023 3.13619 D47 -3.13749 0.00001 0.00010 0.00034 0.00044 -3.13704 D48 -0.00044 0.00000 -0.00002 0.00005 0.00002 -0.00041 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028025 0.001800 NO RMS Displacement 0.008629 0.001200 NO Predicted change in Energy=-1.300745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060344 -0.197439 0.019313 2 6 0 0.039978 0.193798 1.507741 3 6 0 1.471236 0.120410 2.047774 4 1 0 1.512213 0.402652 3.105935 5 1 0 1.878716 -0.894171 1.957531 6 1 0 2.139010 0.794431 1.497038 7 1 0 -0.356160 1.209813 1.636932 8 1 0 -0.614491 -0.464480 2.094464 9 6 0 -1.473435 -0.126782 -0.519184 10 6 0 -2.328358 -1.234988 -0.443766 11 6 0 -3.643827 -1.161464 -0.903401 12 6 0 -4.129644 0.027839 -1.449847 13 6 0 -3.289258 1.139333 -1.533329 14 6 0 -1.974597 1.059611 -1.071960 15 1 0 -1.324657 1.929399 -1.145476 16 1 0 -3.655516 2.068676 -1.962355 17 1 0 -5.152767 0.086415 -1.811676 18 1 0 -4.288096 -2.034760 -0.839017 19 1 0 -1.955928 -2.167357 -0.023855 20 1 0 0.333636 -1.214824 -0.107814 21 1 0 0.592431 0.463887 -0.566382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542254 0.000000 3 C 2.561526 1.531509 0.000000 4 H 3.515718 2.182961 1.095922 0.000000 5 H 2.828794 2.183333 1.097068 1.770566 0.000000 6 H 2.829246 2.183302 1.097057 1.770568 1.769514 7 H 2.164384 1.098136 2.166787 2.510039 3.086131 8 H 2.164403 1.098137 2.166687 2.509554 2.533667 9 C 1.513869 2.549827 3.914264 4.726085 4.237915 10 C 2.536698 3.385089 4.741496 5.480167 4.856116 11 C 3.823885 4.606600 6.042888 6.716099 6.225340 12 C 4.332250 5.114745 6.603921 7.261280 6.968552 13 C 3.824075 4.607164 6.043575 6.717112 6.559665 14 C 2.536813 3.385705 4.742214 5.481263 5.276656 15 H 2.734715 3.451682 4.613709 5.334162 5.278523 16 H 4.689089 5.404943 6.794148 7.427558 7.400790 17 H 5.419029 6.163981 7.666416 8.288840 8.038049 18 H 4.688962 5.404255 6.793248 7.426116 6.866673 19 H 2.734169 3.450287 4.612047 5.331842 4.500155 20 H 1.098386 2.163439 2.779127 3.785955 2.599182 21 H 1.098411 2.163363 2.779224 3.786246 3.141495 6 7 8 9 10 6 H 0.000000 7 H 2.533374 0.000000 8 H 3.086023 1.754801 0.000000 9 C 4.238341 2.771935 2.771819 0.000000 10 C 5.276612 3.767747 3.158106 1.401679 0.000000 11 C 6.559636 4.783827 4.318548 2.434911 1.395395 12 C 6.969061 5.016418 5.016056 2.818774 2.419001 13 C 6.226409 4.319559 4.784086 2.434903 2.783501 14 C 4.857142 3.159112 3.768154 1.401518 2.405195 15 H 4.502002 3.032753 4.090503 2.154590 3.393105 16 H 6.867869 4.957647 5.667671 3.415297 3.870614 17 H 8.038587 6.013515 6.013100 3.905570 3.405081 18 H 7.400619 5.667247 4.956457 3.415405 2.153237 19 H 5.277672 4.089346 3.030927 2.154553 1.088274 20 H 3.141979 3.065750 2.512368 2.149085 2.683185 21 H 2.599782 2.512136 3.065719 2.149167 3.381156 11 12 13 14 15 11 C 0.000000 12 C 1.396089 0.000000 13 C 2.411680 1.395936 0.000000 14 C 2.783509 2.419004 1.395547 0.000000 15 H 3.871768 3.402429 2.152740 1.088282 0.000000 16 H 3.399312 2.156959 1.087145 2.153254 2.473781 17 H 2.158488 1.086799 2.158421 3.405152 4.300563 18 H 1.087140 2.156974 3.399208 3.870617 4.958875 19 H 2.152771 3.402555 3.871754 3.392963 4.294177 20 H 4.056601 4.823498 4.549671 3.380912 3.703082 21 H 4.549860 4.823758 4.056935 2.683305 2.481593 16 17 18 19 20 16 H 0.000000 17 H 2.488739 0.000000 18 H 4.301189 2.488595 0.000000 19 H 4.958866 4.300648 2.474081 0.000000 20 H 5.489446 5.890415 4.750511 2.481224 0.000000 21 H 4.750699 5.890717 5.489727 3.702961 1.759355 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 1.357719 -0.000621 0.694048 2 6 0 2.250164 0.000098 -0.563763 3 6 0 3.745556 0.000240 -0.233124 4 1 0 4.354521 0.001310 -1.144280 5 1 0 4.022862 0.884514 0.354005 6 1 0 4.023372 -0.885000 0.352285 7 1 0 2.003405 -0.877042 -1.176656 8 1 0 2.003201 0.877759 -1.175830 9 6 0 -0.121586 -0.000434 0.372406 10 6 0 -0.820416 1.202449 0.200905 11 6 0 -2.174966 1.206112 -0.134218 12 6 0 -2.857984 0.000415 -0.304068 13 6 0 -2.175687 -1.205568 -0.134618 14 6 0 -0.820990 -1.202746 0.200552 15 1 0 -0.297958 -2.147480 0.335727 16 1 0 -2.699234 -2.150218 -0.258796 17 1 0 -3.913817 0.000803 -0.561651 18 1 0 -2.698197 2.150971 -0.258088 19 1 0 -0.296627 2.146696 0.336489 20 1 0 1.603746 0.878683 1.304579 21 1 0 1.603860 -0.880671 1.303501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3643974 0.8471325 0.7581419 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 410.0053107774 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-13362/385199/Gau-16645.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003855 -0.000033 -0.000552 Ang= 0.45 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) = -350.194285239 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -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 -0.000033152 0.000037085 -0.000009575 2 6 0.000020136 -0.000026911 -0.000011663 3 6 -0.000021382 0.000010457 -0.000001282 4 1 -0.000002492 0.000003635 0.000001964 5 1 -0.000005452 0.000002893 0.000003086 6 1 0.000004249 0.000001334 0.000002048 7 1 -0.000004695 0.000003046 0.000010802 8 1 -0.000013155 0.000002827 0.000005453 9 6 0.000035332 -0.000063868 0.000052809 10 6 0.000055054 0.000025811 0.000000463 11 6 -0.000055079 0.000017124 -0.000030613 12 6 -0.000019493 -0.000063656 -0.000002279 13 6 0.000059457 0.000042868 0.000001994 14 6 -0.000050774 0.000049132 -0.000036291 15 1 0.000013652 -0.000005220 0.000002771 16 1 -0.000004843 -0.000003491 -0.000000863 17 1 -0.000000434 0.000002783 -0.000000655 18 1 0.000004762 -0.000007097 0.000005793 19 1 -0.000007962 -0.000012746 0.000000186 20 1 0.000018568 -0.000009746 0.000007435 21 1 0.000007703 -0.000006261 -0.000001583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063868 RMS 0.000024640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054441 RMS 0.000011244 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -1.53D-06 DEPred=-1.30D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 1.7573D+00 1.1419D-01 Trust test= 1.17D+00 RLast= 3.81D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00251 0.00259 0.01496 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01768 0.01818 Eigenvalues --- 0.01824 0.02007 0.03409 0.03854 0.04528 Eigenvalues --- 0.05272 0.05383 0.05416 0.08317 0.09298 Eigenvalues --- 0.12297 0.12858 0.14945 0.15938 0.16000 Eigenvalues --- 0.16000 0.16005 0.16016 0.16035 0.16182 Eigenvalues --- 0.21171 0.21996 0.22015 0.22221 0.22352 Eigenvalues --- 0.23598 0.27739 0.28680 0.29177 0.34344 Eigenvalues --- 0.34792 0.34808 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34824 0.34853 0.34868 Eigenvalues --- 0.34954 0.38178 0.38561 0.39132 0.41729 Eigenvalues --- 0.41936 0.48500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.37047168D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00986 -0.00596 -0.00299 0.00387 -0.00479 Iteration 1 RMS(Cart)= 0.00072200 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91444 -0.00001 0.00001 -0.00002 -0.00001 2.91443 R2 2.86080 -0.00002 0.00000 -0.00006 -0.00006 2.86074 R3 2.07565 0.00002 -0.00001 0.00004 0.00003 2.07568 R4 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R5 2.89413 -0.00002 0.00000 -0.00004 -0.00004 2.89410 R6 2.07518 0.00000 0.00000 0.00001 0.00001 2.07518 R7 2.07518 0.00001 0.00000 0.00002 0.00002 2.07520 R8 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 R9 2.07316 0.00000 0.00000 -0.00001 -0.00001 2.07315 R10 2.07314 0.00000 0.00000 0.00001 0.00001 2.07315 R11 2.64879 -0.00001 -0.00001 -0.00005 -0.00006 2.64873 R12 2.64848 0.00005 0.00001 0.00013 0.00013 2.64862 R13 2.63692 0.00005 0.00000 0.00011 0.00011 2.63703 R14 2.05654 0.00001 0.00000 0.00002 0.00002 2.05656 R15 2.63823 -0.00002 -0.00001 -0.00006 -0.00007 2.63816 R16 2.05440 0.00000 0.00000 0.00001 0.00001 2.05440 R17 2.63794 0.00005 0.00000 0.00013 0.00013 2.63807 R18 2.05375 0.00000 0.00000 0.00000 0.00000 2.05376 R19 2.63720 -0.00002 -0.00001 -0.00006 -0.00007 2.63713 R20 2.05441 0.00000 0.00000 0.00000 0.00000 2.05440 R21 2.05655 0.00000 0.00000 0.00001 0.00001 2.05656 A1 1.97379 -0.00001 -0.00003 -0.00005 -0.00008 1.97371 A2 1.90005 -0.00001 0.00000 -0.00008 -0.00008 1.89997 A3 1.89993 0.00001 0.00000 0.00004 0.00004 1.89996 A4 1.91439 0.00001 0.00001 0.00012 0.00012 1.91451 A5 1.91448 0.00000 0.00001 0.00003 0.00004 1.91452 A6 1.85750 -0.00001 0.00001 -0.00006 -0.00004 1.85746 A7 1.97028 0.00000 0.00001 0.00001 0.00001 1.97029 A8 1.90158 0.00001 0.00000 0.00001 0.00001 1.90159 A9 1.90160 0.00000 -0.00002 0.00004 0.00003 1.90163 A10 1.91769 0.00000 0.00000 -0.00008 -0.00008 1.91761 A11 1.91755 0.00001 0.00001 0.00008 0.00008 1.91763 A12 1.85123 0.00000 0.00000 -0.00007 -0.00007 1.85116 A13 1.94235 0.00000 0.00000 0.00002 0.00002 1.94237 A14 1.94166 -0.00001 0.00000 -0.00005 -0.00004 1.94162 A15 1.94163 0.00001 0.00000 0.00003 0.00003 1.94166 A16 1.87938 0.00000 0.00000 0.00001 0.00001 1.87939 A17 1.87940 0.00000 0.00000 0.00000 0.00000 1.87940 A18 1.87634 0.00000 0.00000 -0.00001 -0.00001 1.87633 A19 2.10980 0.00003 0.00001 0.00012 0.00013 2.10993 A20 2.11016 -0.00002 -0.00001 -0.00010 -0.00011 2.11005 A21 2.06280 -0.00001 0.00000 -0.00003 -0.00002 2.06277 A22 2.11252 0.00001 0.00000 0.00002 0.00002 2.11254 A23 2.08219 0.00001 0.00000 0.00008 0.00007 2.08226 A24 2.08847 -0.00002 0.00000 -0.00010 -0.00009 2.08837 A25 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A26 2.09076 -0.00001 0.00000 -0.00006 -0.00006 2.09070 A27 2.09586 0.00001 0.00000 0.00006 0.00006 2.09592 A28 2.08543 0.00000 0.00000 0.00000 0.00000 2.08542 A29 2.09882 0.00000 0.00000 0.00002 0.00002 2.09884 A30 2.09893 0.00000 0.00000 -0.00002 -0.00002 2.09891 A31 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A32 2.09606 -0.00001 0.00000 -0.00005 -0.00005 2.09601 A33 2.09056 0.00001 0.00000 0.00005 0.00005 2.09061 A34 2.11252 0.00000 0.00000 0.00001 0.00001 2.11253 A35 2.08248 -0.00002 0.00000 -0.00010 -0.00009 2.08238 A36 2.08818 0.00001 0.00000 0.00008 0.00008 2.08827 D1 3.14136 0.00001 -0.00005 0.00041 0.00036 -3.14147 D2 -1.00633 0.00000 -0.00004 0.00032 0.00028 -1.00605 D3 1.00602 0.00000 -0.00004 0.00027 0.00023 1.00624 D4 1.00881 0.00000 -0.00004 0.00035 0.00031 1.00912 D5 -3.13888 0.00000 -0.00003 0.00027 0.00024 -3.13865 D6 -1.12653 -0.00001 -0.00004 0.00022 0.00018 -1.12635 D7 -1.00926 0.00001 -0.00005 0.00044 0.00039 -1.00887 D8 1.12624 0.00000 -0.00005 0.00036 0.00031 1.12655 D9 3.13859 0.00000 -0.00005 0.00030 0.00025 3.13884 D10 -1.55435 0.00000 -0.00073 -0.00030 -0.00103 -1.55538 D11 1.55528 0.00000 -0.00071 -0.00034 -0.00106 1.55422 D12 0.57016 0.00000 -0.00074 -0.00036 -0.00109 0.56907 D13 -2.60340 0.00000 -0.00072 -0.00040 -0.00112 -2.60452 D14 2.60442 0.00000 -0.00071 -0.00034 -0.00105 2.60337 D15 -0.56913 0.00000 -0.00070 -0.00039 -0.00108 -0.57022 D16 -3.14105 0.00000 0.00000 -0.00046 -0.00046 -3.14151 D17 -1.04521 0.00000 0.00000 -0.00047 -0.00047 -1.04568 D18 1.04630 0.00000 0.00000 -0.00049 -0.00049 1.04580 D19 1.01569 0.00000 -0.00001 -0.00043 -0.00044 1.01526 D20 3.11153 0.00000 -0.00001 -0.00044 -0.00044 3.11109 D21 -1.08015 0.00000 -0.00001 -0.00046 -0.00047 -1.08061 D22 -1.01467 0.00000 -0.00001 -0.00035 -0.00036 -1.01503 D23 1.08117 0.00000 -0.00001 -0.00035 -0.00037 1.08080 D24 -3.11051 0.00000 -0.00001 -0.00038 -0.00039 -3.11090 D25 3.10845 0.00000 -0.00001 -0.00017 -0.00018 3.10827 D26 -0.03815 0.00000 -0.00002 -0.00003 -0.00005 -0.03820 D27 -0.00203 0.00000 -0.00002 -0.00013 -0.00015 -0.00217 D28 3.13456 0.00000 -0.00004 0.00002 -0.00002 3.13454 D29 -3.10843 0.00000 0.00000 0.00017 0.00017 -3.10826 D30 0.03810 0.00000 0.00003 0.00009 0.00011 0.03822 D31 0.00203 0.00000 0.00002 0.00013 0.00014 0.00218 D32 -3.13461 0.00000 0.00004 0.00004 0.00009 -3.13453 D33 0.00043 0.00000 0.00000 0.00008 0.00009 0.00051 D34 3.13698 0.00000 0.00000 0.00026 0.00025 3.13723 D35 -3.13614 0.00000 0.00002 -0.00006 -0.00004 -3.13618 D36 0.00041 0.00000 0.00001 0.00011 0.00012 0.00054 D37 0.00121 0.00000 0.00002 -0.00004 -0.00002 0.00119 D38 3.13783 0.00000 0.00000 0.00022 0.00021 3.13805 D39 -3.13533 0.00000 0.00003 -0.00021 -0.00019 -3.13551 D40 0.00130 0.00000 0.00000 0.00004 0.00005 0.00134 D41 -0.00120 0.00000 -0.00003 0.00004 0.00001 -0.00118 D42 3.13538 0.00000 -0.00002 0.00015 0.00013 3.13551 D43 -3.13782 0.00000 0.00000 -0.00022 -0.00022 -3.13804 D44 -0.00124 0.00000 0.00000 -0.00011 -0.00011 -0.00135 D45 -0.00044 0.00000 0.00001 -0.00009 -0.00008 -0.00052 D46 3.13619 0.00000 -0.00002 0.00000 -0.00002 3.13616 D47 -3.13704 0.00000 0.00001 -0.00020 -0.00019 -3.13723 D48 -0.00041 0.00000 -0.00002 -0.00011 -0.00013 -0.00055 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002908 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-3.046806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060344 -0.198032 0.019364 2 6 0 0.039937 0.193959 1.507590 3 6 0 1.471172 0.120964 2.047681 4 1 0 1.512195 0.404191 3.105576 5 1 0 1.878524 -0.893746 1.958375 6 1 0 2.139032 0.794386 1.496307 7 1 0 -0.356208 1.210041 1.636272 8 1 0 -0.614586 -0.463979 2.094652 9 6 0 -1.473372 -0.127246 -0.519194 10 6 0 -2.328327 -1.235432 -0.444413 11 6 0 -3.643867 -1.161595 -0.903979 12 6 0 -4.129618 0.027986 -1.449787 13 6 0 -3.289130 1.139531 -1.532719 14 6 0 -1.974493 1.059492 -1.071446 15 1 0 -1.324430 1.929231 -1.144510 16 1 0 -3.655430 2.069125 -1.961158 17 1 0 -5.152810 0.086892 -1.811372 18 1 0 -4.288187 -2.034877 -0.839843 19 1 0 -1.956034 -2.168075 -0.024964 20 1 0 0.333442 -1.215590 -0.107115 21 1 0 0.592675 0.462775 -0.566650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542249 0.000000 3 C 2.561517 1.531490 0.000000 4 H 3.515716 2.182957 1.095921 0.000000 5 H 2.828956 2.183280 1.097063 1.770567 0.000000 6 H 2.829048 2.183310 1.097063 1.770571 1.769508 7 H 2.164393 1.098140 2.166718 2.509817 3.086049 8 H 2.164424 1.098146 2.166737 2.509758 2.533549 9 C 1.513837 2.549731 3.914178 4.725991 4.238051 10 C 2.536737 3.385580 4.741997 5.480912 4.856721 11 C 3.823958 4.606909 6.043251 6.716636 6.225883 12 C 4.332260 5.114569 6.603770 7.261055 6.968711 13 C 3.824015 4.606546 6.042947 6.716191 6.559467 14 C 2.536769 3.385041 4.741560 5.480322 5.276429 15 H 2.734550 3.450550 4.612516 5.332487 5.277879 16 H 4.689041 5.404090 6.793244 7.426180 7.400405 17 H 5.419039 6.163732 7.666198 8.288507 8.038178 18 H 4.689018 5.404703 6.793796 7.426966 6.867353 19 H 2.734351 3.451352 4.613165 5.333428 4.501265 20 H 1.098403 2.163388 2.779200 3.786098 2.599445 21 H 1.098413 2.163389 2.779085 3.786052 3.141545 6 7 8 9 10 6 H 0.000000 7 H 2.533493 0.000000 8 H 3.086083 1.754769 0.000000 9 C 4.238055 2.771718 2.771839 0.000000 10 C 5.276728 3.768135 3.158940 1.401648 0.000000 11 C 6.559662 4.783956 4.319144 2.434951 1.395456 12 C 6.968703 5.015938 5.016028 2.818820 2.419019 13 C 6.225678 4.318507 4.783539 2.434940 2.783523 14 C 4.856411 3.158045 3.767558 1.401589 2.405212 15 H 4.500817 3.031078 4.089438 2.154600 3.393087 16 H 6.866936 4.956247 5.666828 3.415360 3.870635 17 H 8.038175 6.012911 6.012983 3.905617 3.405117 18 H 7.400776 5.667548 4.957251 3.415415 2.153260 19 H 5.278258 4.090332 3.032524 2.154579 1.088285 20 H 3.141834 3.065730 2.512261 2.149157 2.683128 21 H 2.599419 2.512300 3.065759 2.149169 3.380992 11 12 13 14 15 11 C 0.000000 12 C 1.396053 0.000000 13 C 2.411708 1.396005 0.000000 14 C 2.783538 2.419031 1.395511 0.000000 15 H 3.871802 3.402501 2.152761 1.088286 0.000000 16 H 3.399311 2.156990 1.087143 2.153252 2.473873 17 H 2.158470 1.086800 2.158472 3.405164 4.300630 18 H 1.087144 2.156983 3.399272 3.870651 4.958914 19 H 2.152777 3.402539 3.871786 3.393031 4.294208 20 H 4.056710 4.823707 4.549941 3.381197 3.703326 21 H 4.549798 4.823798 4.057056 2.683513 2.481876 16 17 18 19 20 16 H 0.000000 17 H 2.488741 0.000000 18 H 4.301227 2.488642 0.000000 19 H 4.958897 4.300641 2.474007 0.000000 20 H 5.489802 5.890663 4.750534 2.481064 0.000000 21 H 4.750938 5.890775 5.489601 3.702798 1.759341 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 1.357736 0.000546 0.694142 2 6 0 2.250047 -0.000284 -0.563758 3 6 0 3.745459 -0.000106 -0.233299 4 1 0 4.354334 -0.000624 -1.144515 5 1 0 4.023065 0.884994 0.352432 6 1 0 4.023091 -0.884514 0.353463 7 1 0 2.003102 -0.878075 -1.175651 8 1 0 2.003131 0.876694 -1.176838 9 6 0 -0.121547 0.000201 0.372547 10 6 0 -0.820877 1.202708 0.200695 11 6 0 -2.175446 1.205721 -0.134611 12 6 0 -2.857930 -0.000275 -0.304175 13 6 0 -2.175121 -1.205986 -0.134290 14 6 0 -0.820501 -1.202504 0.201034 15 1 0 -0.297019 -2.146941 0.336584 16 1 0 -2.698281 -2.150861 -0.258372 17 1 0 -3.913685 -0.000423 -0.562086 18 1 0 -2.698955 2.150366 -0.258972 19 1 0 -0.297557 2.147268 0.335999 20 1 0 1.603853 0.880666 1.303488 21 1 0 1.603999 -0.878674 1.304746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3640507 0.8471620 0.7581726 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 410.0056713327 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-13362/385199/Gau-16645.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000301 -0.000004 -0.000055 Ang= 0.04 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) = -350.194285273 A.U. after 7 cycles NFock= 7 Conv=0.29D-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 -0.000015798 0.000013426 0.000002859 2 6 0.000012216 -0.000000076 -0.000005466 3 6 -0.000014011 -0.000002155 0.000001759 4 1 -0.000003397 0.000001856 0.000002408 5 1 0.000001499 0.000000542 0.000004991 6 1 -0.000001632 0.000001375 0.000002823 7 1 -0.000006418 0.000004152 0.000005442 8 1 -0.000003715 0.000001662 0.000000567 9 6 0.000011672 -0.000033443 0.000013624 10 6 0.000020421 0.000012630 0.000003385 11 6 -0.000017617 0.000009507 -0.000011932 12 6 -0.000004860 -0.000020472 0.000004827 13 6 0.000024626 0.000010441 0.000000844 14 6 -0.000023344 0.000015644 -0.000013471 15 1 0.000005096 -0.000002202 0.000002101 16 1 -0.000000396 -0.000002756 -0.000005546 17 1 0.000002732 0.000000981 -0.000006966 18 1 0.000005810 -0.000004109 -0.000003086 19 1 -0.000003423 -0.000003307 -0.000000772 20 1 0.000006117 -0.000002962 -0.000001283 21 1 0.000004421 -0.000000732 0.000002894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033443 RMS 0.000009761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017273 RMS 0.000004113 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -3.39D-08 DEPred=-3.05D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.16D-03 DXMaxT set to 1.04D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00247 0.00262 0.01508 0.01761 Eigenvalues --- 0.01765 0.01765 0.01765 0.01792 0.01822 Eigenvalues --- 0.01960 0.02050 0.03514 0.03857 0.04480 Eigenvalues --- 0.05253 0.05396 0.05421 0.08311 0.09230 Eigenvalues --- 0.12192 0.12767 0.13847 0.15354 0.15995 Eigenvalues --- 0.16000 0.16005 0.16012 0.16180 0.16266 Eigenvalues --- 0.20657 0.21840 0.22002 0.22134 0.22396 Eigenvalues --- 0.23242 0.27186 0.28714 0.29059 0.34184 Eigenvalues --- 0.34494 0.34803 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.34824 0.34848 0.34917 Eigenvalues --- 0.34985 0.35558 0.38309 0.38592 0.41741 Eigenvalues --- 0.42005 0.47384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.00003048D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16914 -0.09612 -0.05681 -0.02732 0.01110 Iteration 1 RMS(Cart)= 0.00027260 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91443 0.00000 -0.00003 0.00002 -0.00002 2.91441 R2 2.86074 -0.00001 -0.00003 0.00000 -0.00004 2.86070 R3 2.07568 0.00001 0.00002 0.00000 0.00002 2.07570 R4 2.07570 0.00000 -0.00001 0.00001 0.00000 2.07570 R5 2.89410 -0.00001 0.00000 -0.00002 -0.00003 2.89407 R6 2.07518 0.00001 0.00000 0.00001 0.00002 2.07520 R7 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R8 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 R9 2.07315 0.00000 0.00000 0.00001 0.00000 2.07315 R10 2.07315 0.00000 0.00000 0.00000 0.00000 2.07315 R11 2.64873 -0.00001 -0.00004 0.00000 -0.00004 2.64869 R12 2.64862 0.00002 0.00005 0.00002 0.00006 2.64868 R13 2.63703 0.00001 0.00003 0.00002 0.00005 2.63708 R14 2.05656 0.00000 0.00001 -0.00001 0.00000 2.05656 R15 2.63816 -0.00001 -0.00002 -0.00002 -0.00004 2.63812 R16 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R17 2.63807 0.00001 0.00003 0.00001 0.00005 2.63811 R18 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R19 2.63713 -0.00001 -0.00002 -0.00003 -0.00005 2.63708 R20 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R21 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A1 1.97371 0.00000 0.00001 0.00001 0.00002 1.97373 A2 1.89997 0.00000 -0.00003 0.00002 -0.00001 1.89996 A3 1.89996 0.00000 0.00001 -0.00001 0.00000 1.89996 A4 1.91451 0.00000 0.00005 -0.00002 0.00002 1.91454 A5 1.91452 0.00000 -0.00002 0.00004 0.00002 1.91454 A6 1.85746 0.00000 -0.00001 -0.00004 -0.00005 1.85741 A7 1.97029 0.00000 -0.00001 0.00001 0.00000 1.97030 A8 1.90159 0.00000 0.00001 0.00003 0.00004 1.90163 A9 1.90163 0.00000 0.00001 -0.00002 -0.00001 1.90162 A10 1.91761 0.00000 0.00000 0.00001 0.00001 1.91762 A11 1.91763 0.00000 0.00000 -0.00001 -0.00001 1.91763 A12 1.85116 0.00000 -0.00001 -0.00003 -0.00004 1.85112 A13 1.94237 0.00000 0.00000 0.00001 0.00001 1.94238 A14 1.94162 0.00000 0.00000 0.00002 0.00003 1.94165 A15 1.94166 0.00000 -0.00001 0.00000 -0.00001 1.94164 A16 1.87939 0.00000 0.00001 -0.00001 0.00000 1.87939 A17 1.87940 0.00000 0.00000 -0.00001 -0.00001 1.87939 A18 1.87633 0.00000 0.00000 -0.00001 -0.00001 1.87632 A19 2.10993 0.00001 0.00004 0.00003 0.00007 2.11001 A20 2.11005 -0.00001 -0.00004 -0.00002 -0.00005 2.11000 A21 2.06277 0.00000 -0.00001 -0.00001 -0.00002 2.06276 A22 2.11254 0.00000 0.00000 0.00001 0.00001 2.11254 A23 2.08226 0.00000 0.00003 0.00002 0.00005 2.08231 A24 2.08837 -0.00001 -0.00003 -0.00002 -0.00006 2.08832 A25 2.09655 0.00000 0.00001 0.00000 0.00001 2.09655 A26 2.09070 -0.00001 -0.00003 -0.00002 -0.00005 2.09066 A27 2.09592 0.00000 0.00002 0.00002 0.00004 2.09597 A28 2.08542 0.00000 0.00000 0.00000 -0.00001 2.08542 A29 2.09884 0.00000 0.00001 0.00002 0.00003 2.09887 A30 2.09891 0.00000 0.00000 -0.00002 -0.00002 2.09889 A31 2.09656 0.00000 -0.00001 0.00001 0.00000 2.09655 A32 2.09601 0.00000 -0.00001 -0.00001 -0.00003 2.09598 A33 2.09061 0.00000 0.00003 0.00001 0.00003 2.09064 A34 2.11253 0.00000 0.00001 0.00001 0.00002 2.11254 A35 2.08238 -0.00001 -0.00003 -0.00003 -0.00006 2.08232 A36 2.08827 0.00000 0.00002 0.00002 0.00004 2.08831 D1 -3.14147 0.00000 -0.00014 0.00000 -0.00014 3.14157 D2 -1.00605 0.00000 -0.00014 0.00004 -0.00010 -1.00615 D3 1.00624 0.00000 -0.00014 0.00001 -0.00013 1.00611 D4 1.00912 0.00000 -0.00018 0.00001 -0.00017 1.00894 D5 -3.13865 0.00000 -0.00018 0.00005 -0.00013 -3.13878 D6 -1.12635 0.00000 -0.00019 0.00003 -0.00016 -1.12651 D7 -1.00887 0.00000 -0.00016 0.00005 -0.00011 -1.00898 D8 1.12655 0.00000 -0.00016 0.00010 -0.00006 1.12648 D9 3.13884 0.00000 -0.00016 0.00007 -0.00009 3.13875 D10 -1.55538 0.00000 0.00046 0.00006 0.00051 -1.55486 D11 1.55422 0.00000 0.00052 0.00000 0.00052 1.55473 D12 0.56907 0.00000 0.00046 0.00007 0.00053 0.56959 D13 -2.60452 0.00000 0.00052 0.00001 0.00053 -2.60399 D14 2.60337 0.00000 0.00046 0.00003 0.00049 2.60386 D15 -0.57022 0.00000 0.00052 -0.00003 0.00049 -0.56972 D16 -3.14151 0.00000 -0.00015 0.00000 -0.00015 3.14152 D17 -1.04568 0.00000 -0.00014 0.00001 -0.00013 -1.04580 D18 1.04580 0.00000 -0.00015 0.00001 -0.00013 1.04567 D19 1.01526 0.00000 -0.00016 -0.00005 -0.00021 1.01505 D20 3.11109 0.00000 -0.00015 -0.00004 -0.00019 3.11090 D21 -1.08061 0.00000 -0.00015 -0.00004 -0.00019 -1.08081 D22 -1.01503 0.00000 -0.00014 -0.00002 -0.00016 -1.01519 D23 1.08080 0.00000 -0.00013 -0.00001 -0.00014 1.08066 D24 -3.11090 0.00000 -0.00014 -0.00001 -0.00015 -3.11105 D25 3.10827 0.00000 0.00000 0.00005 0.00005 3.10832 D26 -0.03820 0.00000 -0.00004 0.00003 0.00000 -0.03821 D27 -0.00217 0.00000 -0.00006 0.00011 0.00005 -0.00212 D28 3.13454 0.00000 -0.00010 0.00009 0.00000 3.13453 D29 -3.10826 0.00000 -0.00001 -0.00005 -0.00006 -3.10832 D30 0.03822 0.00000 0.00002 -0.00003 -0.00001 0.03821 D31 0.00218 0.00000 0.00005 -0.00011 -0.00005 0.00212 D32 -3.13453 0.00000 0.00008 -0.00008 0.00000 -3.13453 D33 0.00051 0.00000 0.00002 -0.00004 -0.00003 0.00049 D34 3.13723 0.00000 0.00001 -0.00009 -0.00007 3.13716 D35 -3.13618 0.00000 0.00005 -0.00002 0.00002 -3.13615 D36 0.00054 0.00000 0.00005 -0.00007 -0.00002 0.00052 D37 0.00119 0.00000 0.00004 -0.00003 0.00001 0.00120 D38 3.13805 0.00000 -0.00001 -0.00004 -0.00004 3.13800 D39 -3.13551 0.00000 0.00004 0.00001 0.00006 -3.13546 D40 0.00134 0.00000 0.00000 0.00001 0.00000 0.00135 D41 -0.00118 0.00000 -0.00005 0.00003 -0.00002 -0.00120 D42 3.13551 0.00000 -0.00004 -0.00002 -0.00006 3.13545 D43 -3.13804 0.00000 0.00000 0.00004 0.00004 -3.13801 D44 -0.00135 0.00000 0.00001 -0.00001 0.00000 -0.00135 D45 -0.00052 0.00000 0.00000 0.00004 0.00004 -0.00049 D46 3.13616 0.00000 -0.00002 0.00001 -0.00001 3.13615 D47 -3.13723 0.00000 -0.00001 0.00009 0.00008 -3.13715 D48 -0.00055 0.00000 -0.00003 0.00006 0.00003 -0.00052 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001021 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-6.386105D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5422 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5138 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5315 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0981 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0981 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0959 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4016 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4016 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3955 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0883 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3961 -DE/DX = 0.0 ! ! R16 R(11,18) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.396 -DE/DX = 0.0 ! ! R18 R(12,17) 1.0868 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3955 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0871 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.0854 -DE/DX = 0.0 ! ! A2 A(2,1,20) 108.8605 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.86 -DE/DX = 0.0 ! ! A4 A(9,1,20) 109.6934 -DE/DX = 0.0 ! ! A5 A(9,1,21) 109.6937 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.4245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8895 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.9532 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.9554 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.871 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.8722 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.0639 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2898 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2466 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.2489 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6811 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.6814 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.5059 -DE/DX = 0.0 ! ! A19 A(1,9,10) 120.8903 -DE/DX = 0.0 ! ! A20 A(1,9,14) 120.8969 -DE/DX = 0.0 ! ! A21 A(10,9,14) 118.1883 -DE/DX = 0.0 ! ! A22 A(9,10,11) 121.0394 -DE/DX = 0.0 ! ! A23 A(9,10,19) 119.3049 -DE/DX = 0.0 ! ! A24 A(11,10,19) 119.655 -DE/DX = 0.0 ! ! A25 A(10,11,12) 120.1233 -DE/DX = 0.0 ! ! A26 A(10,11,18) 119.7884 -DE/DX = 0.0 ! ! A27 A(12,11,18) 120.0877 -DE/DX = 0.0 ! ! A28 A(11,12,13) 119.486 -DE/DX = 0.0 ! ! A29 A(11,12,17) 120.2546 -DE/DX = 0.0 ! ! A30 A(13,12,17) 120.2588 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.1239 -DE/DX = 0.0 ! ! A32 A(12,13,16) 120.0924 -DE/DX = 0.0 ! ! A33 A(14,13,16) 119.7831 -DE/DX = 0.0 ! ! A34 A(9,14,13) 121.0388 -DE/DX = 0.0 ! ! A35 A(9,14,15) 119.3117 -DE/DX = 0.0 ! ! A36 A(13,14,15) 119.6489 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0071 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -57.6424 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 57.6536 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 57.8183 -DE/DX = 0.0 ! ! D5 D(20,1,2,7) -179.8312 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) -64.5352 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -57.8041 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) 64.5464 -DE/DX = 0.0 ! ! D9 D(21,1,2,8) 179.8424 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -89.1166 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 89.0502 -DE/DX = 0.0 ! ! D12 D(20,1,9,10) 32.6052 -DE/DX = 0.0 ! ! D13 D(20,1,9,14) -149.228 -DE/DX = 0.0 ! ! D14 D(21,1,9,10) 149.1621 -DE/DX = 0.0 ! ! D15 D(21,1,9,14) -32.6711 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0046 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -59.9129 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 59.9202 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 58.1699 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.2523 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -61.9146 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.157 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 61.9254 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.2415 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 178.0908 -DE/DX = 0.0 ! ! D26 D(1,9,10,19) -2.1889 -DE/DX = 0.0 ! ! D27 D(14,9,10,11) -0.1245 -DE/DX = 0.0 ! ! D28 D(14,9,10,19) 179.5958 -DE/DX = 0.0 ! ! D29 D(1,9,14,13) -178.0904 -DE/DX = 0.0 ! ! D30 D(1,9,14,15) 2.1898 -DE/DX = 0.0 ! ! D31 D(10,9,14,13) 0.1248 -DE/DX = 0.0 ! ! D32 D(10,9,14,15) -179.5951 -DE/DX = 0.0 ! ! D33 D(9,10,11,12) 0.0295 -DE/DX = 0.0 ! ! D34 D(9,10,11,18) 179.7501 -DE/DX = 0.0 ! ! D35 D(19,10,11,12) -179.6899 -DE/DX = 0.0 ! ! D36 D(19,10,11,18) 0.0308 -DE/DX = 0.0 ! ! D37 D(10,11,12,13) 0.0681 -DE/DX = 0.0 ! ! D38 D(10,11,12,17) 179.7968 -DE/DX = 0.0 ! ! D39 D(18,11,12,13) -179.6517 -DE/DX = 0.0 ! ! D40 D(18,11,12,17) 0.077 -DE/DX = 0.0 ! ! D41 D(11,12,13,14) -0.0678 -DE/DX = 0.0 ! ! D42 D(11,12,13,16) 179.6515 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -179.7966 -DE/DX = 0.0 ! ! D44 D(17,12,13,16) -0.0772 -DE/DX = 0.0 ! ! D45 D(12,13,14,9) -0.03 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 179.6889 -DE/DX = 0.0 ! ! D47 D(16,13,14,9) -179.7502 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) -0.0313 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060344 -0.198032 0.019364 2 6 0 0.039937 0.193959 1.507590 3 6 0 1.471172 0.120964 2.047681 4 1 0 1.512195 0.404191 3.105576 5 1 0 1.878524 -0.893746 1.958375 6 1 0 2.139032 0.794386 1.496307 7 1 0 -0.356208 1.210041 1.636272 8 1 0 -0.614586 -0.463979 2.094652 9 6 0 -1.473372 -0.127246 -0.519194 10 6 0 -2.328327 -1.235432 -0.444413 11 6 0 -3.643867 -1.161595 -0.903979 12 6 0 -4.129618 0.027986 -1.449787 13 6 0 -3.289130 1.139531 -1.532719 14 6 0 -1.974493 1.059492 -1.071446 15 1 0 -1.324430 1.929231 -1.144510 16 1 0 -3.655430 2.069125 -1.961158 17 1 0 -5.152810 0.086892 -1.811372 18 1 0 -4.288187 -2.034877 -0.839843 19 1 0 -1.956034 -2.168075 -0.024964 20 1 0 0.333442 -1.215590 -0.107115 21 1 0 0.592675 0.462775 -0.566650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542249 0.000000 3 C 2.561517 1.531490 0.000000 4 H 3.515716 2.182957 1.095921 0.000000 5 H 2.828956 2.183280 1.097063 1.770567 0.000000 6 H 2.829048 2.183310 1.097063 1.770571 1.769508 7 H 2.164393 1.098140 2.166718 2.509817 3.086049 8 H 2.164424 1.098146 2.166737 2.509758 2.533549 9 C 1.513837 2.549731 3.914178 4.725991 4.238051 10 C 2.536737 3.385580 4.741997 5.480912 4.856721 11 C 3.823958 4.606909 6.043251 6.716636 6.225883 12 C 4.332260 5.114569 6.603770 7.261055 6.968711 13 C 3.824015 4.606546 6.042947 6.716191 6.559467 14 C 2.536769 3.385041 4.741560 5.480322 5.276429 15 H 2.734550 3.450550 4.612516 5.332487 5.277879 16 H 4.689041 5.404090 6.793244 7.426180 7.400405 17 H 5.419039 6.163732 7.666198 8.288507 8.038178 18 H 4.689018 5.404703 6.793796 7.426966 6.867353 19 H 2.734351 3.451352 4.613165 5.333428 4.501265 20 H 1.098403 2.163388 2.779200 3.786098 2.599445 21 H 1.098413 2.163389 2.779085 3.786052 3.141545 6 7 8 9 10 6 H 0.000000 7 H 2.533493 0.000000 8 H 3.086083 1.754769 0.000000 9 C 4.238055 2.771718 2.771839 0.000000 10 C 5.276728 3.768135 3.158940 1.401648 0.000000 11 C 6.559662 4.783956 4.319144 2.434951 1.395456 12 C 6.968703 5.015938 5.016028 2.818820 2.419019 13 C 6.225678 4.318507 4.783539 2.434940 2.783523 14 C 4.856411 3.158045 3.767558 1.401589 2.405212 15 H 4.500817 3.031078 4.089438 2.154600 3.393087 16 H 6.866936 4.956247 5.666828 3.415360 3.870635 17 H 8.038175 6.012911 6.012983 3.905617 3.405117 18 H 7.400776 5.667548 4.957251 3.415415 2.153260 19 H 5.278258 4.090332 3.032524 2.154579 1.088285 20 H 3.141834 3.065730 2.512261 2.149157 2.683128 21 H 2.599419 2.512300 3.065759 2.149169 3.380992 11 12 13 14 15 11 C 0.000000 12 C 1.396053 0.000000 13 C 2.411708 1.396005 0.000000 14 C 2.783538 2.419031 1.395511 0.000000 15 H 3.871802 3.402501 2.152761 1.088286 0.000000 16 H 3.399311 2.156990 1.087143 2.153252 2.473873 17 H 2.158470 1.086800 2.158472 3.405164 4.300630 18 H 1.087144 2.156983 3.399272 3.870651 4.958914 19 H 2.152777 3.402539 3.871786 3.393031 4.294208 20 H 4.056710 4.823707 4.549941 3.381197 3.703326 21 H 4.549798 4.823798 4.057056 2.683513 2.481876 16 17 18 19 20 16 H 0.000000 17 H 2.488741 0.000000 18 H 4.301227 2.488642 0.000000 19 H 4.958897 4.300641 2.474007 0.000000 20 H 5.489802 5.890663 4.750534 2.481064 0.000000 21 H 4.750938 5.890775 5.489601 3.702798 1.759341 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 1.357736 0.000546 0.694142 2 6 0 2.250047 -0.000284 -0.563758 3 6 0 3.745459 -0.000106 -0.233299 4 1 0 4.354334 -0.000624 -1.144515 5 1 0 4.023065 0.884994 0.352432 6 1 0 4.023091 -0.884514 0.353463 7 1 0 2.003102 -0.878075 -1.175651 8 1 0 2.003131 0.876694 -1.176838 9 6 0 -0.121547 0.000201 0.372547 10 6 0 -0.820877 1.202708 0.200695 11 6 0 -2.175446 1.205721 -0.134611 12 6 0 -2.857930 -0.000275 -0.304175 13 6 0 -2.175121 -1.205986 -0.134290 14 6 0 -0.820501 -1.202504 0.201034 15 1 0 -0.297019 -2.146941 0.336584 16 1 0 -2.698281 -2.150861 -0.258372 17 1 0 -3.913685 -0.000423 -0.562086 18 1 0 -2.698955 2.150366 -0.258972 19 1 0 -0.297557 2.147268 0.335999 20 1 0 1.603853 0.880666 1.303488 21 1 0 1.603999 -0.878674 1.304746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3640507 0.8471620 0.7581726 ********************************************************************** 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 -- -10.18951 -10.18451 -10.18441 -10.18322 -10.18297 Alpha occ. eigenvalues -- -10.18205 -10.18203 -10.18143 -10.17364 -0.84885 Alpha occ. eigenvalues -- -0.79010 -0.74020 -0.73688 -0.67237 -0.59833 Alpha occ. eigenvalues -- -0.59671 -0.56908 -0.50506 -0.46688 -0.45329 Alpha occ. eigenvalues -- -0.43284 -0.42204 -0.41291 -0.40663 -0.37440 Alpha occ. eigenvalues -- -0.37146 -0.35317 -0.33743 -0.33461 -0.32451 Alpha occ. eigenvalues -- -0.32239 -0.24343 -0.23506 Alpha virt. eigenvalues -- 0.00544 0.00592 0.09165 0.10391 0.12749 Alpha virt. eigenvalues -- 0.13664 0.14906 0.15644 0.16661 0.17302 Alpha virt. eigenvalues -- 0.17863 0.18440 0.19128 0.19705 0.20353 Alpha virt. eigenvalues -- 0.24603 0.25711 0.26215 0.31150 0.33043 Alpha virt. eigenvalues -- 0.34497 0.34839 0.46712 0.50354 0.51681 Alpha virt. eigenvalues -- 0.53464 0.54103 0.54750 0.56339 0.56831 Alpha virt. eigenvalues -- 0.58154 0.60163 0.60571 0.61370 0.61758 Alpha virt. eigenvalues -- 0.62802 0.62984 0.66089 0.66284 0.68322 Alpha virt. eigenvalues -- 0.70366 0.72870 0.76245 0.81875 0.82709 Alpha virt. eigenvalues -- 0.83960 0.84442 0.85259 0.85914 0.86931 Alpha virt. eigenvalues -- 0.88799 0.90083 0.91963 0.92231 0.93992 Alpha virt. eigenvalues -- 0.94910 0.95468 0.97712 0.99041 1.00867 Alpha virt. eigenvalues -- 1.07163 1.08274 1.12866 1.16562 1.17761 Alpha virt. eigenvalues -- 1.21052 1.26653 1.34655 1.40214 1.41544 Alpha virt. eigenvalues -- 1.44417 1.44554 1.49005 1.49091 1.49876 Alpha virt. eigenvalues -- 1.52092 1.58300 1.65629 1.67506 1.80837 Alpha virt. eigenvalues -- 1.80995 1.82014 1.87758 1.91457 1.91736 Alpha virt. eigenvalues -- 1.92622 1.95728 1.97218 1.98205 2.03528 Alpha virt. eigenvalues -- 2.05336 2.08181 2.11337 2.14523 2.15523 Alpha virt. eigenvalues -- 2.18062 2.22823 2.26151 2.30692 2.31494 Alpha virt. eigenvalues -- 2.31593 2.34424 2.38157 2.41910 2.47112 Alpha virt. eigenvalues -- 2.54274 2.58077 2.62682 2.66747 2.70721 Alpha virt. eigenvalues -- 2.73091 2.75008 2.76307 2.77354 2.91949 Alpha virt. eigenvalues -- 3.05581 3.41483 4.09533 4.12125 4.12957 Alpha virt. eigenvalues -- 4.17751 4.30779 4.33584 4.40412 4.51526 Alpha virt. eigenvalues -- 4.70895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142822 0.370820 -0.042134 0.004048 -0.004318 -0.004316 2 C 0.370820 4.985845 0.357231 -0.026422 -0.035162 -0.035159 3 C -0.042134 0.357231 5.075535 0.372392 0.377527 0.377529 4 H 0.004048 -0.026422 0.372392 0.573060 -0.031084 -0.031083 5 H -0.004318 -0.035162 0.377527 -0.031084 0.578224 -0.032778 6 H -0.004316 -0.035159 0.377529 -0.031083 -0.032778 0.578219 7 H -0.041222 0.375962 -0.036906 -0.002749 0.005115 -0.004270 8 H -0.041215 0.375956 -0.036905 -0.002749 -0.004269 0.005115 9 C 0.360236 -0.040289 0.003900 -0.000115 0.000063 0.000063 10 C -0.056758 -0.003730 0.000062 -0.000001 0.000001 0.000000 11 C 0.006563 -0.000070 0.000002 0.000000 0.000000 0.000000 12 C 0.000393 0.000023 0.000000 0.000000 0.000000 0.000000 13 C 0.006560 -0.000069 0.000002 0.000000 0.000000 0.000000 14 C -0.056794 -0.003734 0.000062 -0.000001 0.000000 0.000001 15 H -0.009583 0.000367 -0.000060 0.000001 0.000001 0.000003 16 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.009590 0.000366 -0.000060 0.000001 0.000003 0.000001 20 H 0.358224 -0.039841 -0.003386 -0.000037 0.004987 -0.000391 21 H 0.358225 -0.039850 -0.003386 -0.000037 -0.000391 0.004987 7 8 9 10 11 12 1 C -0.041222 -0.041215 0.360236 -0.056758 0.006563 0.000393 2 C 0.375962 0.375956 -0.040289 -0.003730 -0.000070 0.000023 3 C -0.036906 -0.036905 0.003900 0.000062 0.000002 0.000000 4 H -0.002749 -0.002749 -0.000115 -0.000001 0.000000 0.000000 5 H 0.005115 -0.004269 0.000063 0.000001 0.000000 0.000000 6 H -0.004270 0.005115 0.000063 0.000000 0.000000 0.000000 7 H 0.600667 -0.038040 -0.001776 -0.000124 -0.000004 -0.000006 8 H -0.038040 0.600667 -0.001767 0.003906 -0.000128 -0.000006 9 C -0.001776 -0.001767 4.626776 0.547652 -0.018958 -0.034396 10 C -0.000124 0.003906 0.547652 4.964433 0.522566 -0.035686 11 C -0.000004 -0.000128 -0.018958 0.522566 4.870473 0.550722 12 C -0.000006 -0.000006 -0.034396 -0.035686 0.550722 4.855088 13 C -0.000128 -0.000004 -0.018945 -0.047031 -0.026759 0.550761 14 C 0.003912 -0.000124 0.547659 -0.039122 -0.047034 -0.035685 15 H 0.000672 0.000032 -0.046172 0.006290 0.000373 0.004887 16 H 0.000003 0.000000 0.003684 0.000864 0.004590 -0.043571 17 H 0.000000 0.000000 0.000744 0.004638 -0.043202 0.358243 18 H 0.000000 0.000003 0.003684 -0.039678 0.355788 -0.043573 19 H 0.000032 0.000669 -0.046164 0.354142 -0.046990 0.004887 20 H 0.006011 -0.005204 -0.029585 -0.005570 0.000115 0.000011 21 H -0.005202 0.006011 -0.029581 0.004078 -0.000215 0.000011 13 14 15 16 17 18 1 C 0.006560 -0.056794 -0.009583 -0.000179 0.000007 -0.000179 2 C -0.000069 -0.003734 0.000367 0.000000 0.000000 0.000000 3 C 0.000002 0.000062 -0.000060 0.000000 0.000000 0.000000 4 H 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 6 H 0.000000 0.000001 0.000003 0.000000 0.000000 0.000000 7 H -0.000128 0.003912 0.000672 0.000003 0.000000 0.000000 8 H -0.000004 -0.000124 0.000032 0.000000 0.000000 0.000003 9 C -0.018945 0.547659 -0.046172 0.003684 0.000744 0.003684 10 C -0.047031 -0.039122 0.006290 0.000864 0.004638 -0.039678 11 C -0.026759 -0.047034 0.000373 0.004590 -0.043202 0.355788 12 C 0.550761 -0.035685 0.004887 -0.043571 0.358243 -0.043573 13 C 4.870451 0.522532 -0.046988 0.355789 -0.043201 0.004590 14 C 0.522532 4.964487 0.354148 -0.039679 0.004638 0.000864 15 H -0.046988 0.354148 0.616140 -0.005707 -0.000185 0.000018 16 H 0.355789 -0.039679 -0.005707 0.603420 -0.005580 -0.000193 17 H -0.043201 0.004638 -0.000185 -0.005580 0.603522 -0.005580 18 H 0.004590 0.000864 0.000018 -0.000193 -0.005580 0.603420 19 H 0.000373 0.006292 -0.000184 0.000018 -0.000185 -0.005707 20 H -0.000215 0.004082 0.000060 0.000003 0.000000 -0.000006 21 H 0.000114 -0.005567 0.005453 -0.000006 0.000000 0.000003 19 20 21 1 C -0.009590 0.358224 0.358225 2 C 0.000366 -0.039841 -0.039850 3 C -0.000060 -0.003386 -0.003386 4 H 0.000001 -0.000037 -0.000037 5 H 0.000003 0.004987 -0.000391 6 H 0.000001 -0.000391 0.004987 7 H 0.000032 0.006011 -0.005202 8 H 0.000669 -0.005204 0.006011 9 C -0.046164 -0.029585 -0.029581 10 C 0.354142 -0.005570 0.004078 11 C -0.046990 0.000115 -0.000215 12 C 0.004887 0.000011 0.000011 13 C 0.000373 -0.000215 0.000114 14 C 0.006292 0.004082 -0.005567 15 H -0.000184 0.000060 0.005453 16 H 0.000018 0.000003 -0.000006 17 H -0.000185 0.000000 0.000000 18 H -0.005707 -0.000006 0.000003 19 H 0.616140 0.005463 0.000060 20 H 0.005463 0.604309 -0.037257 21 H 0.000060 -0.037257 0.604316 Mulliken charges: 1 1 C -0.341609 2 C -0.242242 3 C -0.441406 4 H 0.144777 5 H 0.142080 6 H 0.142081 7 H 0.138052 8 H 0.138054 9 C 0.173288 10 C -0.180931 11 C -0.127832 12 C -0.132102 13 C -0.127832 14 C -0.180935 15 H 0.120433 16 H 0.126545 17 H 0.126142 18 H 0.126546 19 H 0.120433 20 H 0.138226 21 H 0.138232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065151 2 C 0.033864 3 C -0.012469 9 C 0.173288 10 C -0.060498 11 C -0.001286 12 C -0.005960 13 C -0.001287 14 C -0.060502 Electronic spatial extent (au): = 1575.7377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3044 Y= 0.0000 Z= -0.0383 Tot= 0.3068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2550 YY= -51.2658 ZZ= -57.7711 XY= 0.0000 XZ= 1.3470 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5089 YY= 2.4982 ZZ= -4.0072 XY= 0.0000 XZ= 1.3470 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2224 YYY= -0.0005 ZZZ= -0.4665 XYY= -3.6264 XXY= -0.0004 XXZ= -5.8158 XZZ= 6.1578 YZZ= -0.0007 YYZ= 0.5571 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1671.0273 YYYY= -312.7838 ZZZZ= -137.2997 XXXY= -0.0066 XXXZ= 14.4959 YYYX= 0.0065 YYYZ= -0.0021 ZZZX= -2.7438 ZZZY= -0.0030 XXYY= -323.9283 XXZZ= -314.2217 YYZZ= -81.2115 XXYZ= -0.0035 YYXZ= 4.9640 ZZXY= -0.0042 N-N= 4.100056713327D+02 E-N=-1.629673097025D+03 KE= 3.466774104289D+02 B after Tr= 0.009526 -0.044480 0.004671 Rot= 0.999717 0.019345 0.000457 0.013822 Ang= 2.73 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 C,9,B9,1,A8,2,D7,0 C,10,B10,9,A9,1,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,9,B13,10,A12,11,D11,0 H,14,B14,9,A13,10,D12,0 H,13,B15,14,A14,9,D13,0 H,12,B16,13,A15,14,D14,0 H,11,B17,12,A16,13,D15,0 H,10,B18,9,A17,14,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.54224855 B2=1.5314895 B3=1.09592128 B4=1.09706281 B5=1.09706334 B6=1.09814018 B7=1.09814591 B8=1.51383677 B9=1.40164818 B10=1.39545618 B11=1.39605281 B12=1.39600525 B13=1.40158923 B14=1.08828594 B15=1.08714345 B16=1.08680035 B17=1.08714388 B18=1.08828462 B19=1.09840266 B20=1.09841341 A1=112.88953979 A2=111.28977992 A3=111.24658666 A4=111.24889218 A5=108.95324612 A6=108.95536121 A7=113.08541153 A8=120.89029575 A9=121.03943479 A10=120.12333062 A11=119.48604228 A12=118.18827864 A13=119.31169974 A14=119.78313306 A15=120.25881001 A16=120.08765541 A17=119.30493818 A18=108.8605013 A19=108.85996006 D1=-179.99536325 D2=-59.9129043 D3=59.9201844 D4=122.35049486 D5=-122.35351573 D6=-179.99291982 D7=-89.11656184 D8=178.09078607 D9=0.02950209 D10=0.06809488 D11=-0.12449997 D12=-179.59505829 D13=-179.75022346 D14=-179.79655277 D15=-179.65171136 D16=179.59582809 D17=57.81826683 D18=-57.80412145 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\\ 0,1\C,-0.0600651607,-0.1608296016,0.0177433928\C,0.0402159246,0.231161 8738,1.5059695065\C,1.4714509455,0.1581660142,2.0460602507\H,1.5124742 221,0.4413937309,3.1039556111\H,1.8788032602,-0.8565435097,1.956754750 6\H,2.1393115587,0.8315881645,1.4946867133\H,-0.3559291959,1.247243522 8,1.634651241\H,-0.6143067695,-0.4267761346,2.0930317322\C,-1.47309274 09,-0.090043331,-0.520814044\C,-2.32804808,-1.1982296367,-0.446033744\ C,-3.6435879449,-1.1243929516,-0.9055997884\C,-4.1293391182,0.06518799 24,-1.4514078288\C,-3.288851032,1.1767332305,-1.5343392154\C,-1.974213 6908,1.0966945675,-1.0730669873\H,-1.3241503745,1.9664334382,-1.146130 4986\H,-3.6551505882,2.1063274845,-1.9627782945\H,-5.1525308912,0.1240 942334,-1.8129927353\H,-4.2879081693,-1.9976740453,-0.8414639906\H,-1. 9557546936,-2.1308728934,-0.0265845698\H,0.3337209495,-1.1783874182,-0 .1087357975\H,0.5929545827,0.499977012,-0.5682701319\\Version=EM64L-G0 9RevD.01\State=1-A\HF=-350.1942853\RMSD=2.896e-09\RMSF=9.761e-06\Dipol e=0.0931144,0.0065935,0.0765384\Quadrupole=0.9114211,1.4148,-2.3262211 ,0.4950105,1.2775138,-1.3401988\PG=C01 [X(C9H12)]\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 10 minutes 45.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:42:04 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-13362/385199/Gau-16645.chk" ------------------- C9H12 propylbenzene ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0603443097,-0.1980320725,0.0193639089 C,0,0.0399367757,0.193959403,1.5075900226 C,0,1.4711717966,0.1209635434,2.0476807668 H,0,1.5121950732,0.40419126,3.1055761272 H,0,1.8785241113,-0.8937459806,1.9583752667 H,0,2.1390324097,0.7943856936,1.4963072294 H,0,-0.3562083448,1.2100410519,1.6362717571 H,0,-0.6145859185,-0.4639786055,2.0946522483 C,0,-1.4733718898,-0.1272458019,-0.5191935279 C,0,-2.328327229,-1.2354321076,-0.4444132279 C,0,-3.6438670938,-1.1615954225,-0.9039792723 C,0,-4.1296182672,0.0279855215,-1.4497873127 C,0,-3.289130181,1.1395307596,-1.5327186993 C,0,-1.9744928398,1.0594920966,-1.0714464712 H,0,-1.3244295235,1.9292309673,-1.1445099825 H,0,-3.6554297371,2.0691250136,-1.9611577784 H,0,-5.1528100401,0.0868917626,-1.8113722193 H,0,-4.2881873183,-2.0348765162,-0.8398434745 H,0,-1.9560338425,-2.1680753643,-0.0249640537 H,0,0.3334418005,-1.2155898891,-0.1071152814 H,0,0.5926754338,0.4627745411,-0.5666496158 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5422 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5138 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0984 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0984 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5315 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0981 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0981 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0959 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4016 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4016 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3955 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3961 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.396 calculate D2E/DX2 analytically ! ! R18 R(12,17) 1.0868 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.3955 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.0871 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0883 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.0854 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 108.8605 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 108.86 calculate D2E/DX2 analytically ! ! A4 A(9,1,20) 109.6934 calculate D2E/DX2 analytically ! ! A5 A(9,1,21) 109.6937 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.4245 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8895 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 108.9532 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 108.9554 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.871 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.8722 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.0639 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.2898 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.2466 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.2489 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.6811 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.6814 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.5059 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 120.8903 calculate D2E/DX2 analytically ! ! A20 A(1,9,14) 120.8969 calculate D2E/DX2 analytically ! ! A21 A(10,9,14) 118.1883 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 121.0394 calculate D2E/DX2 analytically ! ! A23 A(9,10,19) 119.3049 calculate D2E/DX2 analytically ! ! A24 A(11,10,19) 119.655 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 120.1233 calculate D2E/DX2 analytically ! ! A26 A(10,11,18) 119.7884 calculate D2E/DX2 analytically ! ! A27 A(12,11,18) 120.0877 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 119.486 calculate D2E/DX2 analytically ! ! A29 A(11,12,17) 120.2546 calculate D2E/DX2 analytically ! ! A30 A(13,12,17) 120.2588 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 120.1239 calculate D2E/DX2 analytically ! ! A32 A(12,13,16) 120.0924 calculate D2E/DX2 analytically ! ! A33 A(14,13,16) 119.7831 calculate D2E/DX2 analytically ! ! A34 A(9,14,13) 121.0388 calculate D2E/DX2 analytically ! ! A35 A(9,14,15) 119.3117 calculate D2E/DX2 analytically ! ! A36 A(13,14,15) 119.6489 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -179.9929 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -57.6424 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 57.6536 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 57.8183 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,7) -179.8312 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,8) -64.5352 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -57.8041 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,7) 64.5464 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,8) 179.8424 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -89.1166 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,14) 89.0502 calculate D2E/DX2 analytically ! ! D12 D(20,1,9,10) 32.6052 calculate D2E/DX2 analytically ! ! D13 D(20,1,9,14) -149.228 calculate D2E/DX2 analytically ! ! D14 D(21,1,9,10) 149.1621 calculate D2E/DX2 analytically ! ! D15 D(21,1,9,14) -32.6711 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -179.9954 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) -59.9129 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,6) 59.9202 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,4) 58.1699 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,5) 178.2523 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,6) -61.9146 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -58.157 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,5) 61.9254 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,6) -178.2415 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,11) 178.0908 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,19) -2.1889 calculate D2E/DX2 analytically ! ! D27 D(14,9,10,11) -0.1245 calculate D2E/DX2 analytically ! ! D28 D(14,9,10,19) 179.5958 calculate D2E/DX2 analytically ! ! D29 D(1,9,14,13) -178.0904 calculate D2E/DX2 analytically ! ! D30 D(1,9,14,15) 2.1898 calculate D2E/DX2 analytically ! ! D31 D(10,9,14,13) 0.1248 calculate D2E/DX2 analytically ! ! D32 D(10,9,14,15) -179.5951 calculate D2E/DX2 analytically ! ! D33 D(9,10,11,12) 0.0295 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,18) 179.7501 calculate D2E/DX2 analytically ! ! D35 D(19,10,11,12) -179.6899 calculate D2E/DX2 analytically ! ! D36 D(19,10,11,18) 0.0308 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,13) 0.0681 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,17) 179.7968 calculate D2E/DX2 analytically ! ! D39 D(18,11,12,13) -179.6517 calculate D2E/DX2 analytically ! ! D40 D(18,11,12,17) 0.077 calculate D2E/DX2 analytically ! ! D41 D(11,12,13,14) -0.0678 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,16) 179.6515 calculate D2E/DX2 analytically ! ! D43 D(17,12,13,14) -179.7966 calculate D2E/DX2 analytically ! ! D44 D(17,12,13,16) -0.0772 calculate D2E/DX2 analytically ! ! D45 D(12,13,14,9) -0.03 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,15) 179.6889 calculate D2E/DX2 analytically ! ! D47 D(16,13,14,9) -179.7502 calculate D2E/DX2 analytically ! ! D48 D(16,13,14,15) -0.0313 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 -0.060344 -0.198032 0.019364 2 6 0 0.039937 0.193959 1.507590 3 6 0 1.471172 0.120964 2.047681 4 1 0 1.512195 0.404191 3.105576 5 1 0 1.878524 -0.893746 1.958375 6 1 0 2.139032 0.794386 1.496307 7 1 0 -0.356208 1.210041 1.636272 8 1 0 -0.614586 -0.463979 2.094652 9 6 0 -1.473372 -0.127246 -0.519194 10 6 0 -2.328327 -1.235432 -0.444413 11 6 0 -3.643867 -1.161595 -0.903979 12 6 0 -4.129618 0.027986 -1.449787 13 6 0 -3.289130 1.139531 -1.532719 14 6 0 -1.974493 1.059492 -1.071446 15 1 0 -1.324430 1.929231 -1.144510 16 1 0 -3.655430 2.069125 -1.961158 17 1 0 -5.152810 0.086892 -1.811372 18 1 0 -4.288187 -2.034877 -0.839843 19 1 0 -1.956034 -2.168075 -0.024964 20 1 0 0.333442 -1.215590 -0.107115 21 1 0 0.592675 0.462775 -0.566650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542249 0.000000 3 C 2.561517 1.531490 0.000000 4 H 3.515716 2.182957 1.095921 0.000000 5 H 2.828956 2.183280 1.097063 1.770567 0.000000 6 H 2.829048 2.183310 1.097063 1.770571 1.769508 7 H 2.164393 1.098140 2.166718 2.509817 3.086049 8 H 2.164424 1.098146 2.166737 2.509758 2.533549 9 C 1.513837 2.549731 3.914178 4.725991 4.238051 10 C 2.536737 3.385580 4.741997 5.480912 4.856721 11 C 3.823958 4.606909 6.043251 6.716636 6.225883 12 C 4.332260 5.114569 6.603770 7.261055 6.968711 13 C 3.824015 4.606546 6.042947 6.716191 6.559467 14 C 2.536769 3.385041 4.741560 5.480322 5.276429 15 H 2.734550 3.450550 4.612516 5.332487 5.277879 16 H 4.689041 5.404090 6.793244 7.426180 7.400405 17 H 5.419039 6.163732 7.666198 8.288507 8.038178 18 H 4.689018 5.404703 6.793796 7.426966 6.867353 19 H 2.734351 3.451352 4.613165 5.333428 4.501265 20 H 1.098403 2.163388 2.779200 3.786098 2.599445 21 H 1.098413 2.163389 2.779085 3.786052 3.141545 6 7 8 9 10 6 H 0.000000 7 H 2.533493 0.000000 8 H 3.086083 1.754769 0.000000 9 C 4.238055 2.771718 2.771839 0.000000 10 C 5.276728 3.768135 3.158940 1.401648 0.000000 11 C 6.559662 4.783956 4.319144 2.434951 1.395456 12 C 6.968703 5.015938 5.016028 2.818820 2.419019 13 C 6.225678 4.318507 4.783539 2.434940 2.783523 14 C 4.856411 3.158045 3.767558 1.401589 2.405212 15 H 4.500817 3.031078 4.089438 2.154600 3.393087 16 H 6.866936 4.956247 5.666828 3.415360 3.870635 17 H 8.038175 6.012911 6.012983 3.905617 3.405117 18 H 7.400776 5.667548 4.957251 3.415415 2.153260 19 H 5.278258 4.090332 3.032524 2.154579 1.088285 20 H 3.141834 3.065730 2.512261 2.149157 2.683128 21 H 2.599419 2.512300 3.065759 2.149169 3.380992 11 12 13 14 15 11 C 0.000000 12 C 1.396053 0.000000 13 C 2.411708 1.396005 0.000000 14 C 2.783538 2.419031 1.395511 0.000000 15 H 3.871802 3.402501 2.152761 1.088286 0.000000 16 H 3.399311 2.156990 1.087143 2.153252 2.473873 17 H 2.158470 1.086800 2.158472 3.405164 4.300630 18 H 1.087144 2.156983 3.399272 3.870651 4.958914 19 H 2.152777 3.402539 3.871786 3.393031 4.294208 20 H 4.056710 4.823707 4.549941 3.381197 3.703326 21 H 4.549798 4.823798 4.057056 2.683513 2.481876 16 17 18 19 20 16 H 0.000000 17 H 2.488741 0.000000 18 H 4.301227 2.488642 0.000000 19 H 4.958897 4.300641 2.474007 0.000000 20 H 5.489802 5.890663 4.750534 2.481064 0.000000 21 H 4.750938 5.890775 5.489601 3.702798 1.759341 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 1.357736 0.000546 0.694142 2 6 0 2.250047 -0.000284 -0.563758 3 6 0 3.745459 -0.000106 -0.233299 4 1 0 4.354334 -0.000624 -1.144515 5 1 0 4.023065 0.884994 0.352432 6 1 0 4.023091 -0.884514 0.353463 7 1 0 2.003102 -0.878075 -1.175651 8 1 0 2.003131 0.876694 -1.176838 9 6 0 -0.121547 0.000201 0.372547 10 6 0 -0.820877 1.202708 0.200695 11 6 0 -2.175446 1.205721 -0.134611 12 6 0 -2.857930 -0.000275 -0.304175 13 6 0 -2.175121 -1.205986 -0.134290 14 6 0 -0.820501 -1.202504 0.201034 15 1 0 -0.297019 -2.146941 0.336584 16 1 0 -2.698281 -2.150861 -0.258372 17 1 0 -3.913685 -0.000423 -0.562086 18 1 0 -2.698955 2.150366 -0.258972 19 1 0 -0.297557 2.147268 0.335999 20 1 0 1.603853 0.880666 1.303488 21 1 0 1.603999 -0.878674 1.304746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3640507 0.8471620 0.7581726 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 410.0056713327 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-13362/385199/Gau-16645.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) = -350.194285273 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0101 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= 1.13D+02 6.59D+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= 2.10D+01 1.09D+00. 63 vectors produced by pass 2 Test12= 6.30D-15 1.52D-09 XBig12= 1.45D-01 5.68D-02. 63 vectors produced by pass 3 Test12= 6.30D-15 1.52D-09 XBig12= 3.15D-04 2.69D-03. 63 vectors produced by pass 4 Test12= 6.30D-15 1.52D-09 XBig12= 2.35D-07 4.71D-05. 33 vectors produced by pass 5 Test12= 6.30D-15 1.52D-09 XBig12= 1.64D-10 1.89D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.52D-09 XBig12= 1.01D-13 4.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 351 with 66 vectors. Isotropic polarizability for W= 0.000000 89.63 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 -- -10.18951 -10.18451 -10.18441 -10.18322 -10.18297 Alpha occ. eigenvalues -- -10.18205 -10.18203 -10.18143 -10.17364 -0.84885 Alpha occ. eigenvalues -- -0.79010 -0.74020 -0.73688 -0.67237 -0.59833 Alpha occ. eigenvalues -- -0.59671 -0.56908 -0.50506 -0.46688 -0.45329 Alpha occ. eigenvalues -- -0.43284 -0.42204 -0.41291 -0.40663 -0.37440 Alpha occ. eigenvalues -- -0.37146 -0.35317 -0.33743 -0.33461 -0.32451 Alpha occ. eigenvalues -- -0.32239 -0.24343 -0.23506 Alpha virt. eigenvalues -- 0.00544 0.00592 0.09165 0.10391 0.12749 Alpha virt. eigenvalues -- 0.13664 0.14906 0.15644 0.16661 0.17302 Alpha virt. eigenvalues -- 0.17863 0.18440 0.19128 0.19705 0.20353 Alpha virt. eigenvalues -- 0.24603 0.25711 0.26215 0.31150 0.33043 Alpha virt. eigenvalues -- 0.34497 0.34839 0.46712 0.50354 0.51681 Alpha virt. eigenvalues -- 0.53464 0.54103 0.54750 0.56339 0.56831 Alpha virt. eigenvalues -- 0.58154 0.60163 0.60571 0.61370 0.61758 Alpha virt. eigenvalues -- 0.62802 0.62984 0.66089 0.66284 0.68322 Alpha virt. eigenvalues -- 0.70366 0.72870 0.76245 0.81875 0.82709 Alpha virt. eigenvalues -- 0.83960 0.84442 0.85259 0.85914 0.86931 Alpha virt. eigenvalues -- 0.88799 0.90083 0.91963 0.92231 0.93992 Alpha virt. eigenvalues -- 0.94910 0.95468 0.97712 0.99041 1.00867 Alpha virt. eigenvalues -- 1.07163 1.08274 1.12866 1.16562 1.17761 Alpha virt. eigenvalues -- 1.21052 1.26653 1.34655 1.40214 1.41544 Alpha virt. eigenvalues -- 1.44417 1.44554 1.49005 1.49091 1.49875 Alpha virt. eigenvalues -- 1.52092 1.58300 1.65629 1.67506 1.80837 Alpha virt. eigenvalues -- 1.80995 1.82014 1.87758 1.91457 1.91736 Alpha virt. eigenvalues -- 1.92622 1.95728 1.97218 1.98205 2.03528 Alpha virt. eigenvalues -- 2.05336 2.08181 2.11337 2.14523 2.15523 Alpha virt. eigenvalues -- 2.18062 2.22823 2.26151 2.30692 2.31494 Alpha virt. eigenvalues -- 2.31593 2.34424 2.38157 2.41910 2.47112 Alpha virt. eigenvalues -- 2.54274 2.58077 2.62682 2.66747 2.70721 Alpha virt. eigenvalues -- 2.73091 2.75008 2.76307 2.77354 2.91949 Alpha virt. eigenvalues -- 3.05581 3.41483 4.09533 4.12125 4.12957 Alpha virt. eigenvalues -- 4.17751 4.30779 4.33584 4.40412 4.51526 Alpha virt. eigenvalues -- 4.70895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142822 0.370820 -0.042134 0.004048 -0.004318 -0.004316 2 C 0.370820 4.985845 0.357231 -0.026422 -0.035162 -0.035159 3 C -0.042134 0.357231 5.075535 0.372392 0.377527 0.377529 4 H 0.004048 -0.026422 0.372392 0.573060 -0.031084 -0.031083 5 H -0.004318 -0.035162 0.377527 -0.031084 0.578224 -0.032778 6 H -0.004316 -0.035159 0.377529 -0.031083 -0.032778 0.578219 7 H -0.041222 0.375962 -0.036906 -0.002749 0.005115 -0.004270 8 H -0.041215 0.375956 -0.036905 -0.002749 -0.004269 0.005115 9 C 0.360235 -0.040289 0.003900 -0.000115 0.000063 0.000063 10 C -0.056758 -0.003730 0.000062 -0.000001 0.000001 0.000000 11 C 0.006563 -0.000070 0.000002 0.000000 0.000000 0.000000 12 C 0.000393 0.000023 0.000000 0.000000 0.000000 0.000000 13 C 0.006560 -0.000069 0.000002 0.000000 0.000000 0.000000 14 C -0.056794 -0.003734 0.000062 -0.000001 0.000000 0.000001 15 H -0.009583 0.000367 -0.000060 0.000001 0.000001 0.000003 16 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.009590 0.000366 -0.000060 0.000001 0.000003 0.000001 20 H 0.358224 -0.039841 -0.003386 -0.000037 0.004987 -0.000391 21 H 0.358225 -0.039850 -0.003386 -0.000037 -0.000391 0.004987 7 8 9 10 11 12 1 C -0.041222 -0.041215 0.360235 -0.056758 0.006563 0.000393 2 C 0.375962 0.375956 -0.040289 -0.003730 -0.000070 0.000023 3 C -0.036906 -0.036905 0.003900 0.000062 0.000002 0.000000 4 H -0.002749 -0.002749 -0.000115 -0.000001 0.000000 0.000000 5 H 0.005115 -0.004269 0.000063 0.000001 0.000000 0.000000 6 H -0.004270 0.005115 0.000063 0.000000 0.000000 0.000000 7 H 0.600667 -0.038040 -0.001776 -0.000124 -0.000004 -0.000006 8 H -0.038040 0.600667 -0.001767 0.003906 -0.000128 -0.000006 9 C -0.001776 -0.001767 4.626777 0.547652 -0.018958 -0.034396 10 C -0.000124 0.003906 0.547652 4.964433 0.522566 -0.035686 11 C -0.000004 -0.000128 -0.018958 0.522566 4.870473 0.550722 12 C -0.000006 -0.000006 -0.034396 -0.035686 0.550722 4.855088 13 C -0.000128 -0.000004 -0.018945 -0.047031 -0.026759 0.550761 14 C 0.003912 -0.000124 0.547659 -0.039122 -0.047034 -0.035685 15 H 0.000672 0.000032 -0.046172 0.006290 0.000373 0.004887 16 H 0.000003 0.000000 0.003684 0.000864 0.004590 -0.043571 17 H 0.000000 0.000000 0.000744 0.004638 -0.043202 0.358243 18 H 0.000000 0.000003 0.003684 -0.039678 0.355788 -0.043573 19 H 0.000032 0.000669 -0.046164 0.354142 -0.046990 0.004887 20 H 0.006011 -0.005204 -0.029585 -0.005570 0.000115 0.000011 21 H -0.005202 0.006011 -0.029581 0.004078 -0.000215 0.000011 13 14 15 16 17 18 1 C 0.006560 -0.056794 -0.009583 -0.000179 0.000007 -0.000179 2 C -0.000069 -0.003734 0.000367 0.000000 0.000000 0.000000 3 C 0.000002 0.000062 -0.000060 0.000000 0.000000 0.000000 4 H 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 6 H 0.000000 0.000001 0.000003 0.000000 0.000000 0.000000 7 H -0.000128 0.003912 0.000672 0.000003 0.000000 0.000000 8 H -0.000004 -0.000124 0.000032 0.000000 0.000000 0.000003 9 C -0.018945 0.547659 -0.046172 0.003684 0.000744 0.003684 10 C -0.047031 -0.039122 0.006290 0.000864 0.004638 -0.039678 11 C -0.026759 -0.047034 0.000373 0.004590 -0.043202 0.355788 12 C 0.550761 -0.035685 0.004887 -0.043571 0.358243 -0.043573 13 C 4.870451 0.522532 -0.046988 0.355789 -0.043201 0.004590 14 C 0.522532 4.964487 0.354148 -0.039679 0.004638 0.000864 15 H -0.046988 0.354148 0.616140 -0.005707 -0.000185 0.000018 16 H 0.355789 -0.039679 -0.005707 0.603420 -0.005580 -0.000193 17 H -0.043201 0.004638 -0.000185 -0.005580 0.603522 -0.005580 18 H 0.004590 0.000864 0.000018 -0.000193 -0.005580 0.603420 19 H 0.000373 0.006292 -0.000184 0.000018 -0.000185 -0.005707 20 H -0.000215 0.004082 0.000060 0.000003 0.000000 -0.000006 21 H 0.000114 -0.005567 0.005453 -0.000006 0.000000 0.000003 19 20 21 1 C -0.009590 0.358224 0.358225 2 C 0.000366 -0.039841 -0.039850 3 C -0.000060 -0.003386 -0.003386 4 H 0.000001 -0.000037 -0.000037 5 H 0.000003 0.004987 -0.000391 6 H 0.000001 -0.000391 0.004987 7 H 0.000032 0.006011 -0.005202 8 H 0.000669 -0.005204 0.006011 9 C -0.046164 -0.029585 -0.029581 10 C 0.354142 -0.005570 0.004078 11 C -0.046990 0.000115 -0.000215 12 C 0.004887 0.000011 0.000011 13 C 0.000373 -0.000215 0.000114 14 C 0.006292 0.004082 -0.005567 15 H -0.000184 0.000060 0.005453 16 H 0.000018 0.000003 -0.000006 17 H -0.000185 0.000000 0.000000 18 H -0.005707 -0.000006 0.000003 19 H 0.616139 0.005463 0.000060 20 H 0.005463 0.604309 -0.037257 21 H 0.000060 -0.037257 0.604316 Mulliken charges: 1 1 C -0.341609 2 C -0.242242 3 C -0.441406 4 H 0.144777 5 H 0.142080 6 H 0.142081 7 H 0.138052 8 H 0.138054 9 C 0.173287 10 C -0.180931 11 C -0.127832 12 C -0.132102 13 C -0.127832 14 C -0.180935 15 H 0.120433 16 H 0.126545 17 H 0.126142 18 H 0.126546 19 H 0.120433 20 H 0.138226 21 H 0.138232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065151 2 C 0.033864 3 C -0.012469 9 C 0.173287 10 C -0.060498 11 C -0.001286 12 C -0.005960 13 C -0.001287 14 C -0.060502 APT charges: 1 1 C 0.115023 2 C 0.124002 3 C 0.091303 4 H -0.048310 5 H -0.031078 6 H -0.031079 7 H -0.046532 8 H -0.046538 9 C 0.071192 10 C -0.061082 11 C 0.009293 12 C -0.045171 13 C 0.009287 14 C -0.061086 15 H 0.012219 16 H 0.007173 17 H 0.011287 18 H 0.007173 19 H 0.012217 20 H -0.049634 21 H -0.049658 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015730 2 C 0.030932 3 C -0.019164 9 C 0.071192 10 C -0.048865 11 C 0.016466 12 C -0.033884 13 C 0.016460 14 C -0.048867 Electronic spatial extent (au): = 1575.7377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3044 Y= -0.0001 Z= -0.0383 Tot= 0.3068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2550 YY= -51.2658 ZZ= -57.7711 XY= 0.0000 XZ= 1.3470 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5089 YY= 2.4982 ZZ= -4.0072 XY= 0.0000 XZ= 1.3470 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2224 YYY= -0.0005 ZZZ= -0.4665 XYY= -3.6264 XXY= -0.0004 XXZ= -5.8158 XZZ= 6.1578 YZZ= -0.0007 YYZ= 0.5571 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1671.0272 YYYY= -312.7838 ZZZZ= -137.2997 XXXY= -0.0066 XXXZ= 14.4959 YYYX= 0.0065 YYYZ= -0.0021 ZZZX= -2.7438 ZZZY= -0.0030 XXYY= -323.9283 XXZZ= -314.2217 YYZZ= -81.2115 XXYZ= -0.0035 YYXZ= 4.9640 ZZXY= -0.0042 N-N= 4.100056713327D+02 E-N=-1.629673100817D+03 KE= 3.466774114091D+02 Exact polarizability: 120.880 0.001 95.023 10.102 -0.004 52.982 Approx polarizability: 164.237 0.001 160.126 20.202 -0.009 78.264 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 --- -10.6573 -0.0005 0.0003 0.0007 8.2239 22.6181 Low frequencies --- 44.7479 86.8713 102.7672 Diagonal vibrational polarizability: 1.1117980 0.9532142 4.0267602 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 -- 44.6295 86.8688 102.7610 Red. masses -- 2.3903 1.9503 3.6212 Frc consts -- 0.0028 0.0087 0.0225 IR Inten -- 0.0159 0.0073 0.2090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 0.00 -0.15 2 6 0.00 0.14 0.00 0.00 0.16 0.00 0.15 0.00 -0.04 3 6 0.00 0.10 0.00 0.00 -0.20 0.00 0.10 0.00 0.21 4 1 0.00 0.35 0.00 0.00 -0.06 0.00 0.26 0.00 0.32 5 1 -0.03 -0.03 0.22 0.17 -0.42 0.25 -0.01 0.00 0.26 6 1 0.03 -0.03 -0.22 -0.17 -0.42 -0.25 -0.01 0.00 0.26 7 1 0.02 0.27 -0.19 -0.16 0.33 -0.18 0.24 0.00 -0.08 8 1 -0.02 0.27 0.19 0.16 0.33 0.18 0.24 0.00 -0.08 9 6 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.00 -0.19 10 6 0.08 -0.05 -0.09 -0.04 0.02 -0.01 -0.02 0.00 -0.12 11 6 0.08 0.01 -0.09 -0.04 -0.03 -0.01 -0.07 0.00 0.08 12 6 0.00 0.05 0.00 0.00 -0.05 0.00 -0.10 0.00 0.20 13 6 -0.08 0.01 0.09 0.04 -0.03 0.01 -0.07 0.00 0.08 14 6 -0.08 -0.05 0.09 0.04 0.02 0.01 -0.02 0.00 -0.12 15 1 -0.14 -0.08 0.15 0.07 0.04 0.03 -0.01 0.00 -0.18 16 1 -0.15 0.04 0.16 0.07 -0.05 0.03 -0.09 0.00 0.16 17 1 0.00 0.10 0.00 0.00 -0.09 0.00 -0.14 0.00 0.38 18 1 0.15 0.04 -0.16 -0.07 -0.05 -0.03 -0.09 0.00 0.16 19 1 0.14 -0.08 -0.15 -0.07 0.04 -0.03 -0.01 0.00 -0.18 20 1 0.00 -0.28 0.19 -0.01 0.03 0.06 -0.05 0.00 -0.13 21 1 0.00 -0.28 -0.19 0.01 0.03 -0.06 -0.05 0.00 -0.13 4 5 6 A A A Frequencies -- 234.5131 279.9921 310.1865 Red. masses -- 1.1142 3.1390 3.5111 Frc consts -- 0.0361 0.1450 0.1990 IR Inten -- 0.0124 0.5476 0.0516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.04 0.00 0.20 0.04 0.00 0.03 2 6 0.00 -0.09 0.00 -0.05 0.00 0.21 0.20 0.00 0.09 3 6 0.00 0.02 0.00 0.02 0.00 -0.11 0.28 0.00 -0.12 4 1 0.00 0.60 0.00 -0.23 0.00 -0.28 0.06 0.00 -0.28 5 1 -0.18 -0.22 0.44 0.18 0.00 -0.19 0.43 0.00 -0.20 6 1 0.18 -0.22 -0.44 0.18 0.00 -0.19 0.43 0.00 -0.20 7 1 0.04 -0.15 0.07 -0.13 0.01 0.22 0.20 0.01 0.08 8 1 -0.04 -0.15 -0.07 -0.13 -0.01 0.22 0.20 -0.01 0.08 9 6 0.00 0.02 0.00 0.01 0.00 -0.06 -0.03 0.00 0.01 10 6 -0.01 0.01 0.00 0.05 0.00 -0.17 -0.11 -0.02 0.06 11 6 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.11 -0.02 0.00 12 6 0.00 0.00 0.00 -0.04 0.00 0.16 -0.11 0.00 -0.10 13 6 0.01 0.00 0.00 0.01 0.00 -0.03 -0.11 0.02 0.00 14 6 0.01 0.01 0.00 0.05 0.00 -0.17 -0.11 0.02 0.06 15 1 0.02 0.02 0.00 0.06 0.00 -0.24 -0.16 0.00 0.11 16 1 0.02 0.00 0.00 0.01 0.00 -0.01 -0.09 0.00 0.01 17 1 0.00 -0.01 0.00 -0.09 0.00 0.38 -0.09 0.00 -0.20 18 1 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.09 0.00 0.01 19 1 -0.02 0.02 0.00 0.06 0.00 -0.24 -0.16 0.00 0.11 20 1 0.01 0.08 -0.09 -0.12 0.00 0.22 -0.02 0.00 0.06 21 1 -0.01 0.08 0.09 -0.12 0.00 0.22 -0.02 0.00 0.06 7 8 9 A A A Frequencies -- 347.0460 417.5894 509.4764 Red. masses -- 2.3124 2.9977 3.2870 Frc consts -- 0.1641 0.3080 0.5027 IR Inten -- 0.0459 0.0008 5.2454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 0.00 -0.01 0.00 0.12 0.00 0.02 2 6 0.00 0.06 0.00 0.00 -0.01 0.00 0.03 0.00 -0.10 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.02 4 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.15 0.00 0.10 5 1 0.05 -0.06 0.04 -0.01 0.00 0.00 -0.06 0.00 0.06 6 1 -0.05 -0.06 -0.04 0.01 0.00 0.00 -0.06 0.00 0.06 7 1 -0.04 0.02 0.07 0.00 0.00 0.00 0.04 -0.01 -0.09 8 1 0.04 0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.09 9 6 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.29 10 6 0.05 -0.12 0.02 -0.05 0.01 0.21 -0.02 -0.04 -0.01 11 6 0.08 0.01 0.01 0.05 0.00 -0.21 -0.01 -0.04 -0.14 12 6 0.00 0.06 0.00 0.00 0.00 0.00 -0.15 0.00 0.16 13 6 -0.08 0.01 -0.01 -0.05 0.00 0.21 -0.01 0.04 -0.14 14 6 -0.05 -0.12 -0.02 0.05 0.01 -0.21 -0.02 0.04 -0.01 15 1 -0.13 -0.17 -0.05 0.12 0.01 -0.44 -0.03 0.00 -0.28 16 1 -0.16 0.06 -0.02 -0.10 0.00 0.44 0.11 0.01 -0.40 17 1 0.00 0.13 0.00 0.00 -0.01 0.00 -0.17 0.00 0.24 18 1 0.16 0.06 0.02 0.10 0.00 -0.44 0.11 -0.01 -0.40 19 1 0.13 -0.17 0.05 -0.12 0.01 0.44 -0.03 0.00 -0.28 20 1 -0.23 0.46 -0.28 0.00 -0.02 0.01 0.25 0.00 -0.03 21 1 0.23 0.46 0.28 0.00 -0.02 -0.01 0.25 0.00 -0.03 10 11 12 A A A Frequencies -- 598.6867 636.6262 716.2983 Red. masses -- 4.4157 6.3345 1.8575 Frc consts -- 0.9325 1.5126 0.5615 IR Inten -- 3.4065 0.0162 23.0223 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.12 0.00 0.04 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 -0.11 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.02 0.00 0.10 0.00 0.00 0.00 0.02 0.00 0.00 5 1 -0.20 -0.01 0.06 0.01 -0.01 0.01 0.01 0.00 0.00 6 1 -0.20 0.01 0.06 -0.01 -0.01 -0.01 0.01 0.00 0.00 7 1 -0.14 -0.01 0.05 -0.01 -0.01 0.03 0.01 0.00 -0.01 8 1 -0.14 0.01 0.05 0.01 -0.01 -0.03 0.01 0.00 -0.01 9 6 0.24 0.00 -0.07 0.00 0.14 0.00 -0.04 0.00 0.11 10 6 0.02 -0.13 -0.06 0.23 0.20 0.06 0.01 0.01 -0.08 11 6 -0.06 -0.13 0.08 0.25 -0.24 0.06 -0.04 0.02 0.14 12 6 -0.20 0.00 -0.17 0.00 -0.14 0.00 0.04 0.00 -0.07 13 6 -0.06 0.13 0.08 -0.25 -0.24 -0.06 -0.04 -0.02 0.14 14 6 0.02 0.13 -0.06 -0.23 0.20 -0.06 0.01 -0.01 -0.08 15 1 -0.19 0.04 0.06 -0.10 0.28 -0.02 0.13 -0.01 -0.50 16 1 0.05 0.03 0.35 -0.11 -0.32 -0.03 0.02 -0.01 -0.19 17 1 -0.20 0.00 -0.16 0.00 0.29 0.00 0.15 0.00 -0.55 18 1 0.05 -0.03 0.35 0.11 -0.32 0.03 0.02 0.01 -0.19 19 1 -0.19 -0.04 0.06 0.10 0.28 0.02 0.13 0.01 -0.50 20 1 0.26 0.01 0.09 0.00 0.08 -0.05 0.02 -0.01 0.00 21 1 0.26 -0.01 0.09 0.00 0.08 0.05 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 753.5217 764.4145 826.9487 Red. masses -- 1.0960 1.9176 3.4022 Frc consts -- 0.3667 0.6602 1.3708 IR Inten -- 1.3137 27.1191 0.5473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.02 0.00 -0.05 0.23 0.00 0.14 2 6 0.00 0.07 0.00 -0.01 0.00 0.06 0.02 0.00 -0.03 3 6 0.00 0.01 0.00 -0.04 0.00 0.01 -0.03 0.00 -0.04 4 1 0.00 -0.10 0.00 -0.14 0.00 -0.06 0.22 0.00 0.14 5 1 0.23 -0.12 0.09 0.02 0.00 -0.03 -0.20 -0.02 0.07 6 1 -0.23 -0.12 -0.09 0.02 0.00 -0.03 -0.20 0.02 0.07 7 1 0.14 -0.28 0.43 0.00 0.00 0.05 -0.12 -0.01 0.04 8 1 -0.14 -0.28 -0.43 0.00 0.00 0.05 -0.12 0.01 0.04 9 6 0.00 0.00 0.00 0.07 0.00 -0.16 0.03 0.00 -0.14 10 6 0.00 -0.01 0.00 0.00 -0.05 0.09 -0.06 0.12 0.01 11 6 0.01 0.00 0.00 0.03 -0.05 0.00 -0.10 0.16 -0.02 12 6 0.00 0.00 0.00 -0.08 0.00 0.10 0.08 0.00 0.10 13 6 -0.01 0.00 0.00 0.03 0.05 0.00 -0.10 -0.16 -0.02 14 6 0.00 -0.01 0.00 0.00 0.05 0.09 -0.06 -0.12 0.01 15 1 -0.01 -0.02 0.01 0.02 0.03 -0.12 -0.04 -0.10 0.11 16 1 -0.02 0.00 0.00 0.22 0.01 -0.49 -0.22 -0.06 -0.29 17 1 0.00 0.01 0.00 0.07 0.00 -0.50 0.18 0.00 -0.30 18 1 0.02 0.00 0.00 0.22 -0.01 -0.49 -0.22 0.06 -0.29 19 1 0.01 -0.02 -0.01 0.02 -0.03 -0.12 -0.04 0.10 0.11 20 1 -0.01 -0.17 0.31 -0.10 0.00 -0.02 0.24 0.01 0.13 21 1 0.01 -0.17 -0.31 -0.10 0.00 -0.02 0.24 -0.01 0.13 16 17 18 A A A Frequencies -- 859.9315 887.1097 900.6422 Red. masses -- 1.2483 1.2368 1.9215 Frc consts -- 0.5439 0.5734 0.9183 IR Inten -- 0.0241 0.7319 1.4869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.12 0.00 -0.12 0.00 0.13 2 6 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.13 3 6 0.00 -0.01 0.00 0.00 -0.06 0.00 0.13 0.00 -0.05 4 1 0.00 0.03 0.00 0.00 0.20 0.00 0.57 0.00 0.24 5 1 -0.05 0.02 -0.01 -0.38 0.14 -0.11 -0.13 -0.03 0.12 6 1 0.05 0.02 0.01 0.38 0.14 0.11 -0.13 0.03 0.12 7 1 -0.05 0.01 0.00 -0.34 0.04 0.05 -0.16 0.00 -0.08 8 1 0.05 0.01 0.00 0.34 0.04 -0.05 -0.16 0.00 -0.08 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 10 6 -0.02 0.00 0.07 0.00 -0.03 -0.01 0.02 -0.02 -0.04 11 6 -0.02 0.00 0.07 0.02 -0.01 -0.01 0.03 -0.04 0.02 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.05 13 6 0.02 0.00 -0.07 -0.02 -0.01 0.01 0.03 0.04 0.02 14 6 0.02 0.00 -0.07 0.00 -0.03 0.01 0.02 0.02 -0.04 15 1 -0.12 0.00 0.49 0.00 -0.04 -0.05 -0.06 0.03 0.28 16 1 -0.12 0.00 0.46 -0.03 0.01 -0.08 0.08 0.02 -0.04 17 1 0.00 0.00 0.00 0.00 0.04 0.00 0.07 0.00 -0.35 18 1 0.12 0.00 -0.46 0.03 0.01 0.08 0.08 -0.02 -0.04 19 1 0.12 0.00 -0.49 0.00 -0.04 0.05 -0.06 -0.03 0.28 20 1 0.01 -0.02 0.04 0.09 -0.16 0.36 -0.17 0.01 0.14 21 1 -0.01 -0.02 -0.04 -0.09 -0.16 -0.36 -0.17 -0.01 0.14 19 20 21 A A A Frequencies -- 928.0188 963.9584 992.5452 Red. masses -- 1.4615 1.3476 1.2417 Frc consts -- 0.7416 0.7378 0.7207 IR Inten -- 0.2486 0.0092 0.0496 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 0.00 -0.13 0.00 0.00 0.00 -0.03 0.00 -0.01 5 1 0.11 0.02 -0.07 0.01 0.00 0.00 0.01 0.00 -0.01 6 1 0.11 -0.02 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.01 7 1 0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 6 -0.01 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.01 -0.09 -0.02 0.00 0.08 0.01 0.00 -0.04 11 6 0.00 0.00 0.00 0.02 0.00 -0.09 -0.02 0.00 0.07 12 6 -0.02 0.00 0.09 0.00 0.00 0.00 0.02 0.00 -0.08 13 6 0.00 0.00 0.00 -0.02 0.00 0.09 -0.02 0.00 0.07 14 6 0.02 -0.01 -0.09 0.02 0.00 -0.08 0.01 0.00 -0.04 15 1 -0.12 0.00 0.47 -0.12 0.00 0.47 -0.07 0.00 0.29 16 1 -0.01 0.00 0.02 0.12 0.00 -0.49 0.12 0.00 -0.49 17 1 0.13 0.00 -0.52 0.00 0.00 0.00 -0.13 0.00 0.52 18 1 -0.01 0.00 0.02 -0.12 0.00 0.49 0.12 0.00 -0.49 19 1 -0.12 0.00 0.47 0.12 0.00 -0.47 -0.07 0.00 0.29 20 1 0.09 0.00 -0.09 0.00 0.00 -0.01 0.01 0.00 -0.01 21 1 0.09 0.00 -0.09 0.00 0.00 0.01 0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 1018.3136 1048.3853 1059.2877 Red. masses -- 6.2558 2.8895 2.2034 Frc consts -- 3.8221 1.8712 1.4567 IR Inten -- 0.1967 0.1346 2.5995 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.06 0.00 0.11 -0.04 0.00 0.02 2 6 0.02 0.00 0.00 0.30 0.00 -0.04 0.06 0.00 -0.01 3 6 -0.01 0.00 0.00 -0.21 0.00 -0.09 -0.04 0.00 -0.02 4 1 -0.01 0.00 0.00 -0.10 0.00 -0.02 -0.02 0.00 0.00 5 1 -0.02 0.00 0.00 -0.34 0.00 -0.04 -0.07 0.00 -0.01 6 1 -0.02 0.00 0.00 -0.34 0.00 -0.04 -0.07 0.00 -0.01 7 1 0.02 0.00 0.00 0.44 0.00 -0.09 0.10 0.00 -0.03 8 1 0.02 0.00 0.00 0.44 0.00 -0.09 0.10 0.00 -0.03 9 6 0.03 0.00 0.01 -0.04 0.00 0.00 0.02 0.00 0.01 10 6 -0.18 -0.36 -0.05 -0.01 0.02 0.00 0.05 -0.06 0.01 11 6 -0.03 0.07 0.00 0.02 -0.07 0.01 -0.02 0.18 -0.01 12 6 0.36 0.00 0.09 0.03 0.00 0.01 -0.15 0.00 -0.04 13 6 -0.03 -0.07 0.00 0.02 0.07 0.01 -0.02 -0.18 0.00 14 6 -0.18 0.36 -0.05 -0.01 -0.02 0.00 0.05 0.06 0.01 15 1 -0.14 0.40 -0.01 -0.07 -0.05 -0.03 0.34 0.22 0.09 16 1 0.02 -0.08 0.00 -0.05 0.11 0.00 0.30 -0.38 0.08 17 1 0.37 0.00 0.09 0.04 0.00 0.00 -0.16 0.00 -0.05 18 1 0.02 0.08 0.00 -0.05 -0.11 0.00 0.30 0.38 0.08 19 1 -0.14 -0.40 -0.01 -0.07 0.05 -0.03 0.34 -0.22 0.09 20 1 -0.03 0.01 0.01 -0.19 -0.01 0.18 -0.09 0.00 0.05 21 1 -0.03 -0.01 0.01 -0.19 0.01 0.18 -0.09 0.00 0.05 25 26 27 A A A Frequencies -- 1081.2812 1119.9003 1136.6417 Red. masses -- 1.5347 2.0668 1.3882 Frc consts -- 1.0572 1.5272 1.0567 IR Inten -- 0.9325 7.3618 3.2712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.04 0.00 -0.17 0.00 -0.09 0.00 2 6 0.00 0.06 0.00 0.05 0.00 0.20 0.00 0.07 0.00 3 6 0.00 -0.05 0.00 -0.01 0.00 -0.14 0.00 -0.05 0.00 4 1 0.00 0.10 0.00 0.49 0.00 0.20 0.00 0.09 0.00 5 1 -0.19 0.06 -0.06 -0.39 -0.06 0.15 -0.16 0.05 -0.06 6 1 0.19 0.06 0.06 -0.39 0.06 0.15 0.16 0.05 0.06 7 1 -0.13 -0.05 0.21 -0.20 0.02 0.28 -0.06 -0.05 0.19 8 1 0.13 -0.05 -0.21 -0.20 -0.02 0.28 0.06 -0.05 -0.19 9 6 0.00 -0.08 0.00 -0.03 0.00 0.05 0.00 -0.01 0.00 10 6 0.06 0.07 0.01 0.00 0.00 -0.01 -0.08 0.00 -0.02 11 6 -0.04 0.05 -0.01 0.01 0.00 0.00 0.04 -0.03 0.01 12 6 0.00 -0.07 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 13 6 0.04 0.05 0.01 0.01 0.00 0.00 -0.04 -0.03 -0.01 14 6 -0.06 0.07 -0.01 0.00 0.00 -0.01 0.08 0.00 0.02 15 1 -0.23 -0.03 -0.05 0.01 0.02 0.07 0.38 0.18 0.10 16 1 0.22 -0.05 0.05 0.02 0.00 0.01 -0.15 0.04 -0.04 17 1 0.00 -0.39 0.00 0.00 0.00 -0.01 0.00 0.37 0.00 18 1 -0.22 -0.05 -0.05 0.02 0.00 0.01 0.15 0.04 0.04 19 1 0.23 -0.03 0.05 0.01 -0.02 0.07 -0.38 0.18 -0.10 20 1 -0.42 0.06 -0.01 -0.07 -0.02 -0.09 -0.35 0.06 -0.08 21 1 0.42 0.06 0.01 -0.07 0.02 -0.09 0.35 0.06 0.08 28 29 30 A A A Frequencies -- 1191.8808 1213.6036 1235.2227 Red. masses -- 1.0990 1.1508 2.5786 Frc consts -- 0.9198 0.9986 2.3181 IR Inten -- 0.0528 0.0923 1.0126 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 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 9 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.31 0.00 0.10 10 6 0.00 -0.01 0.00 0.05 -0.03 0.01 0.04 0.01 0.01 11 6 -0.04 -0.02 -0.01 -0.05 -0.02 -0.01 -0.07 0.07 -0.02 12 6 0.00 0.06 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 13 6 0.04 -0.02 0.01 -0.05 0.02 -0.01 -0.07 -0.07 -0.02 14 6 0.00 -0.01 0.00 0.05 0.03 0.01 0.04 -0.01 0.01 15 1 -0.13 -0.08 -0.03 0.41 0.24 0.10 -0.35 -0.26 -0.08 16 1 0.41 -0.24 0.10 -0.43 0.25 -0.11 -0.24 0.03 -0.06 17 1 0.00 0.68 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 18 1 -0.41 -0.24 -0.10 -0.43 -0.25 -0.11 -0.24 -0.03 -0.06 19 1 0.13 -0.08 0.03 0.41 -0.24 0.10 -0.35 0.26 -0.08 20 1 -0.01 0.00 0.00 -0.03 -0.01 0.01 -0.41 0.01 0.04 21 1 0.01 0.00 0.00 -0.03 0.01 0.01 -0.41 -0.01 0.04 31 32 33 A A A Frequencies -- 1265.1391 1331.7080 1337.0251 Red. masses -- 1.4470 1.4032 1.2353 Frc consts -- 1.3646 1.4662 1.3010 IR Inten -- 0.3110 3.8126 0.1328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.12 0.00 -0.05 0.00 0.08 0.00 2 6 0.00 0.14 0.00 0.07 0.00 -0.08 0.00 -0.02 0.00 3 6 0.00 -0.11 0.00 -0.01 0.00 0.07 0.00 -0.06 0.00 4 1 0.00 0.20 0.00 -0.22 0.00 -0.08 0.00 0.06 0.00 5 1 -0.28 0.08 -0.14 0.05 0.07 -0.08 -0.14 0.03 -0.06 6 1 0.28 0.08 0.14 0.05 -0.07 -0.08 0.14 0.03 0.06 7 1 0.32 -0.07 0.16 -0.40 0.00 0.12 0.54 0.01 -0.25 8 1 -0.32 -0.07 -0.16 -0.40 0.00 0.12 -0.54 0.01 0.25 9 6 0.00 0.07 0.00 -0.05 0.00 0.02 0.00 -0.08 0.00 10 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 11 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.03 0.02 0.01 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.02 -0.01 0.00 0.01 0.01 0.00 -0.03 0.02 -0.01 14 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 15 1 -0.11 -0.08 -0.02 0.04 0.03 0.03 0.11 0.08 0.03 16 1 -0.06 0.03 -0.01 0.05 -0.01 0.01 0.10 -0.05 0.03 17 1 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 1 0.06 0.03 0.01 0.05 0.01 0.01 -0.10 -0.05 -0.03 19 1 0.11 -0.08 0.02 0.04 -0.03 0.03 -0.11 0.08 -0.03 20 1 0.38 0.03 -0.24 -0.45 -0.03 0.24 -0.15 -0.03 0.22 21 1 -0.38 0.03 0.24 -0.45 0.03 0.24 0.15 -0.03 -0.22 34 35 36 A A A Frequencies -- 1361.9257 1372.3877 1405.0681 Red. masses -- 3.6723 1.2418 1.4792 Frc consts -- 4.0132 1.3781 1.7205 IR Inten -- 0.0556 0.5795 1.4247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 0.00 0.03 2 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.15 0.00 -0.04 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.03 4 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.14 0.00 -0.05 5 1 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.03 0.07 -0.07 6 1 0.02 0.00 -0.01 0.02 0.00 0.00 -0.03 -0.07 -0.07 7 1 0.14 0.01 -0.11 0.13 0.01 -0.09 -0.47 0.00 0.20 8 1 -0.14 0.01 0.11 -0.13 0.01 0.09 -0.47 0.00 0.20 9 6 0.00 0.17 0.00 0.00 0.10 0.00 0.03 0.00 -0.01 10 6 0.19 -0.10 0.05 -0.04 0.01 -0.01 0.00 0.00 0.00 11 6 -0.16 -0.09 -0.04 -0.04 -0.03 -0.01 0.00 0.00 0.00 12 6 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 13 6 0.16 -0.09 0.04 0.04 -0.03 0.01 0.00 0.00 0.00 14 6 -0.19 -0.10 -0.05 0.04 0.01 0.01 0.00 0.00 0.00 15 1 0.31 0.20 0.08 -0.38 -0.23 -0.09 -0.01 -0.01 -0.02 16 1 -0.03 0.02 -0.01 -0.30 0.16 -0.08 -0.02 0.00 0.00 17 1 0.00 -0.33 0.00 0.00 0.27 0.00 0.00 0.00 0.00 18 1 0.03 0.02 0.01 0.30 0.16 0.08 -0.02 0.00 0.00 19 1 -0.31 0.20 -0.08 0.38 -0.23 0.09 -0.01 0.01 -0.02 20 1 -0.36 0.01 0.14 -0.29 0.01 0.10 0.37 0.04 -0.23 21 1 0.36 0.01 -0.14 0.29 0.01 -0.10 0.37 -0.04 -0.23 37 38 39 A A A Frequencies -- 1438.9310 1501.6416 1515.0514 Red. masses -- 1.2433 2.1791 1.0811 Frc consts -- 1.5167 2.8951 1.4620 IR Inten -- 0.6114 5.4919 0.3988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.05 2 6 0.03 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.05 3 6 -0.14 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 4 1 0.45 0.00 0.35 0.00 -0.07 0.00 0.05 0.00 0.03 5 1 0.54 -0.18 -0.04 -0.04 -0.01 0.03 -0.03 0.08 -0.10 6 1 0.54 0.18 -0.04 0.04 -0.01 -0.03 -0.03 -0.08 -0.10 7 1 -0.06 -0.01 0.05 0.01 0.00 -0.01 0.16 -0.31 0.35 8 1 -0.06 0.01 0.05 -0.01 0.00 0.01 0.16 0.31 0.35 9 6 0.00 0.00 0.00 0.00 0.16 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.09 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.13 -0.01 0.03 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 -0.13 -0.01 -0.03 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.09 -0.05 0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.14 -0.21 -0.03 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.27 -0.27 0.07 -0.02 0.01 0.00 17 1 0.00 0.00 0.00 0.00 -0.62 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 -0.27 -0.27 -0.07 -0.02 -0.01 0.00 19 1 0.00 0.00 0.00 0.14 -0.21 0.03 0.00 0.00 0.00 20 1 -0.01 0.01 -0.02 -0.19 0.01 0.01 -0.18 0.31 -0.34 21 1 -0.01 -0.01 -0.02 0.19 0.02 -0.01 -0.18 -0.31 -0.34 40 41 42 A A A Frequencies -- 1524.1485 1527.2933 1539.8721 Red. masses -- 1.0633 1.0438 1.0887 Frc consts -- 1.4553 1.4345 1.5210 IR Inten -- 0.0861 5.4952 4.2670 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 0.00 0.00 0.00 0.03 0.00 0.03 2 6 0.02 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 0.06 3 6 0.00 0.00 -0.04 0.00 -0.05 0.00 -0.01 0.00 0.04 4 1 -0.22 0.00 -0.17 0.00 0.71 0.00 0.19 0.00 0.15 5 1 0.06 -0.29 0.39 0.39 0.05 -0.30 -0.06 0.25 -0.34 6 1 0.06 0.29 0.39 -0.39 0.05 0.30 -0.06 -0.26 -0.34 7 1 -0.11 0.16 -0.18 -0.03 0.00 -0.02 -0.08 0.28 -0.32 8 1 -0.11 -0.16 -0.18 0.03 0.00 0.02 -0.08 -0.28 -0.32 9 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 17 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 19 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 20 1 -0.14 0.25 -0.27 -0.03 0.00 0.01 -0.11 0.19 -0.21 21 1 -0.14 -0.25 -0.27 0.03 0.00 -0.01 -0.11 -0.19 -0.21 43 44 45 A A A Frequencies -- 1546.4280 1643.5942 1665.6889 Red. masses -- 2.2142 5.4427 5.5970 Frc consts -- 3.1198 8.6627 9.1495 IR Inten -- 10.7751 0.9805 5.7019 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 -0.01 2 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.01 0.00 0.01 5 1 0.01 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.01 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 -0.01 8 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 9 6 -0.14 0.00 -0.03 0.00 -0.30 0.00 0.22 0.00 0.05 10 6 0.07 -0.10 0.02 -0.10 0.19 -0.02 -0.29 0.09 -0.07 11 6 0.11 0.11 0.03 -0.07 -0.21 -0.02 0.26 0.07 0.07 12 6 -0.10 0.00 -0.03 0.00 0.36 0.00 -0.13 0.00 -0.03 13 6 0.11 -0.11 0.03 0.07 -0.21 0.02 0.26 -0.07 0.07 14 6 0.07 0.10 0.02 0.10 0.19 0.02 -0.29 -0.09 -0.07 15 1 -0.40 -0.16 -0.10 -0.29 -0.03 -0.07 0.30 0.26 0.07 16 1 -0.42 0.20 -0.11 -0.24 -0.05 -0.06 -0.23 0.23 -0.06 17 1 -0.12 0.00 -0.03 0.00 -0.49 0.00 -0.15 0.00 -0.04 18 1 -0.42 -0.20 -0.10 0.23 -0.05 0.06 -0.23 -0.23 -0.06 19 1 -0.40 0.16 -0.10 0.29 -0.03 0.07 0.30 -0.27 0.07 20 1 0.05 -0.04 0.05 0.17 -0.02 0.00 -0.02 -0.01 0.01 21 1 0.05 0.04 0.05 -0.17 -0.02 0.00 -0.02 0.01 0.01 46 47 48 A A A Frequencies -- 3030.8012 3039.9822 3043.2254 Red. masses -- 1.0583 1.0475 1.0491 Frc consts -- 5.7274 5.7035 5.7242 IR Inten -- 5.8935 13.8131 76.7367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 0.01 0.00 0.01 0.01 0.00 0.03 2 6 0.01 0.00 0.03 0.02 0.00 0.04 0.02 0.00 0.04 3 6 0.01 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.01 4 1 -0.05 0.00 0.09 0.17 0.00 -0.27 -0.21 0.00 0.33 5 1 -0.02 -0.06 -0.04 0.11 0.39 0.25 -0.09 -0.30 -0.20 6 1 -0.02 0.06 -0.04 0.11 -0.39 0.25 -0.09 0.30 -0.20 7 1 -0.07 -0.26 -0.17 -0.10 -0.36 -0.24 -0.09 -0.36 -0.24 8 1 -0.07 0.26 -0.17 -0.10 0.36 -0.24 -0.09 0.36 -0.24 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.00 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.13 0.51 0.33 -0.03 -0.11 -0.07 -0.06 -0.25 -0.16 21 1 0.13 -0.51 0.33 -0.03 0.11 -0.07 -0.06 0.25 -0.16 49 50 51 A A A Frequencies -- 3059.5315 3080.3089 3107.7140 Red. masses -- 1.1022 1.1051 1.1033 Frc consts -- 6.0790 6.1781 6.2782 IR Inten -- 0.5979 15.6545 62.9213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.06 0.00 0.00 0.02 0.00 2 6 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.04 0.00 3 6 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 5 1 -0.03 -0.09 -0.06 0.07 0.23 0.16 -0.16 -0.51 -0.34 6 1 0.03 -0.09 0.06 -0.07 0.23 -0.16 0.16 -0.51 0.35 7 1 0.11 0.39 0.27 -0.09 -0.34 -0.24 -0.06 -0.22 -0.16 8 1 -0.11 0.39 -0.27 0.09 -0.34 0.24 0.06 -0.22 0.16 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 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 0.01 0.01 0.00 0.01 0.01 0.00 20 1 -0.11 -0.40 -0.28 -0.11 -0.39 -0.27 -0.03 -0.10 -0.07 21 1 0.11 -0.40 0.28 0.11 -0.39 0.27 0.03 -0.10 0.07 52 53 54 A A A Frequencies -- 3112.1390 3170.5339 3171.8053 Red. masses -- 1.1016 1.0858 1.0876 Frc consts -- 6.2865 6.4305 6.4464 IR Inten -- 40.3635 11.4667 7.0354 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.47 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.09 0.29 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.09 -0.29 0.17 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 0.02 -0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 0.04 0.01 0.03 0.05 0.01 11 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 12 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.03 0.05 -0.01 15 1 0.00 0.00 0.00 -0.27 0.49 -0.07 0.31 -0.56 0.08 16 1 0.00 0.00 0.00 -0.18 -0.33 -0.04 0.13 0.24 0.03 17 1 0.00 0.00 0.00 0.25 0.00 0.06 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.18 0.33 -0.04 -0.13 0.24 -0.03 19 1 0.00 0.00 0.00 -0.27 -0.49 -0.07 -0.31 -0.56 -0.08 20 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 21 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 55 56 57 A A A Frequencies -- 3185.2099 3194.1733 3206.9087 Red. masses -- 1.0895 1.0937 1.0978 Frc consts -- 6.5123 6.5745 6.6518 IR Inten -- 7.4489 45.6021 23.0382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.03 0.00 0.01 0.02 0.00 0.01 0.01 0.00 11 6 0.02 -0.02 0.00 -0.03 0.05 -0.01 -0.02 0.04 0.00 12 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.01 13 6 0.02 0.03 0.00 0.03 0.05 0.01 -0.02 -0.04 0.00 14 6 -0.02 0.03 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 15 1 0.18 -0.33 0.05 0.13 -0.24 0.03 -0.08 0.14 -0.02 16 1 -0.17 -0.30 -0.04 -0.31 -0.56 -0.07 0.23 0.42 0.05 17 1 0.65 0.00 0.16 0.00 0.01 0.00 0.67 0.00 0.16 18 1 -0.17 0.30 -0.04 0.31 -0.56 0.07 0.23 -0.42 0.05 19 1 0.18 0.33 0.05 -0.13 -0.24 -0.03 -0.08 -0.14 -0.02 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 413.547262 2130.337661 2380.383115 X 0.999999 0.000000 0.001218 Y 0.000000 1.000000 0.000000 Z -0.001218 0.000000 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20944 0.04066 0.03639 Rotational constants (GHZ): 4.36405 0.84716 0.75817 Zero-point vibrational energy 488342.7 (Joules/Mol) 116.71670 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.21 124.98 147.85 337.41 402.85 (Kelvin) 446.29 499.32 600.82 733.02 861.38 915.96 1030.59 1084.15 1099.82 1189.79 1237.25 1276.35 1295.82 1335.21 1386.92 1428.05 1465.12 1508.39 1524.08 1555.72 1611.28 1635.37 1714.85 1746.10 1777.21 1820.25 1916.03 1923.68 1959.50 1974.56 2021.58 2070.30 2160.52 2179.82 2192.91 2197.43 2215.53 2224.96 2364.76 2396.55 4360.64 4373.85 4378.52 4401.98 4431.87 4471.30 4477.67 4561.69 4563.51 4582.80 4595.70 4614.02 Zero-point correction= 0.186000 (Hartree/Particle) Thermal correction to Energy= 0.194676 Thermal correction to Enthalpy= 0.195620 Thermal correction to Gibbs Free Energy= 0.151734 Sum of electronic and zero-point Energies= -350.008285 Sum of electronic and thermal Energies= -349.999610 Sum of electronic and thermal Enthalpies= -349.998666 Sum of electronic and thermal Free Energies= -350.042551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.161 32.683 92.365 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.264 Rotational 0.889 2.981 29.129 Vibrational 120.383 26.721 22.972 Vibration 1 0.595 1.980 5.042 Vibration 2 0.601 1.958 3.729 Vibration 3 0.605 1.947 3.401 Vibration 4 0.654 1.788 1.844 Vibration 5 0.680 1.711 1.534 Vibration 6 0.699 1.654 1.361 Vibration 7 0.725 1.581 1.180 Vibration 8 0.781 1.432 0.900 Vibration 9 0.865 1.229 0.635 Vibration 10 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.161160D-69 -69.792743 -160.703730 Total V=0 0.576883D+16 15.761088 36.291246 Vib (Bot) 0.600985D-83 -83.221137 -191.623748 Vib (Bot) 1 0.463426D+01 0.665980 1.533477 Vib (Bot) 2 0.236812D+01 0.374403 0.862095 Vib (Bot) 3 0.199606D+01 0.300173 0.691173 Vib (Bot) 4 0.838189D+00 -0.076658 -0.176512 Vib (Bot) 5 0.686672D+00 -0.163251 -0.375899 Vib (Bot) 6 0.609544D+00 -0.214995 -0.495044 Vib (Bot) 7 0.532645D+00 -0.273562 -0.629901 Vib (Bot) 8 0.421257D+00 -0.375453 -0.864513 Vib (Bot) 9 0.319869D+00 -0.495028 -1.139843 Vib (Bot) 10 0.249749D+00 -0.602496 -1.387299 Vib (V=0) 0.215127D+03 2.332694 5.371228 Vib (V=0) 1 0.516116D+01 0.712747 1.641161 Vib (V=0) 2 0.292032D+01 0.465431 1.071695 Vib (V=0) 3 0.255773D+01 0.407854 0.939119 Vib (V=0) 4 0.147599D+01 0.169084 0.389330 Vib (V=0) 5 0.134942D+01 0.130148 0.299676 Vib (V=0) 6 0.128838D+01 0.110044 0.253386 Vib (V=0) 7 0.123055D+01 0.090101 0.207465 Vib (V=0) 8 0.115380D+01 0.062131 0.143063 Vib (V=0) 9 0.109356D+01 0.038844 0.089441 Vib (V=0) 10 0.105890D+01 0.024857 0.057235 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517293D+08 7.713737 17.761535 Rotational 0.518390D+06 5.714657 13.158483 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015760 0.000013429 0.000002868 2 6 0.000012220 -0.000000072 -0.000005455 3 6 -0.000014004 -0.000002160 0.000001762 4 1 -0.000003400 0.000001855 0.000002404 5 1 0.000001497 0.000000544 0.000004989 6 1 -0.000001633 0.000001376 0.000002821 7 1 -0.000006420 0.000004153 0.000005440 8 1 -0.000003718 0.000001659 0.000000566 9 6 0.000011684 -0.000033415 0.000013618 10 6 0.000020427 0.000012572 0.000003404 11 6 -0.000017643 0.000009477 -0.000011931 12 6 -0.000004891 -0.000020453 0.000004810 13 6 0.000024670 0.000010472 0.000000847 14 6 -0.000023370 0.000015695 -0.000013497 15 1 0.000005088 -0.000002223 0.000002106 16 1 -0.000000396 -0.000002770 -0.000005540 17 1 0.000002736 0.000000977 -0.000006962 18 1 0.000005809 -0.000004110 -0.000003087 19 1 -0.000003421 -0.000003303 -0.000000774 20 1 0.000006114 -0.000002968 -0.000001284 21 1 0.000004415 -0.000000734 0.000002895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033415 RMS 0.000009762 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017303 RMS 0.000004114 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 --- 0.00109 0.00217 0.00307 0.01635 0.01722 Eigenvalues --- 0.01740 0.02103 0.02368 0.02450 0.02644 Eigenvalues --- 0.02749 0.02857 0.03507 0.04038 0.04382 Eigenvalues --- 0.04537 0.04720 0.04769 0.07276 0.08132 Eigenvalues --- 0.10274 0.11035 0.11620 0.12045 0.12474 Eigenvalues --- 0.12583 0.13021 0.13048 0.13445 0.16206 Eigenvalues --- 0.16776 0.17932 0.19304 0.19559 0.19825 Eigenvalues --- 0.21964 0.27382 0.29166 0.29659 0.31114 Eigenvalues --- 0.32728 0.32908 0.33475 0.33540 0.33690 Eigenvalues --- 0.33879 0.34589 0.35467 0.35772 0.35922 Eigenvalues --- 0.35925 0.36171 0.41789 0.41876 0.47102 Eigenvalues --- 0.47342 0.51266 Angle between quadratic step and forces= 77.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031598 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91443 0.00000 0.00000 -0.00002 -0.00002 2.91441 R2 2.86074 -0.00001 0.00000 -0.00004 -0.00004 2.86070 R3 2.07568 0.00001 0.00000 0.00002 0.00002 2.07570 R4 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R5 2.89410 -0.00001 0.00000 -0.00003 -0.00003 2.89406 R6 2.07518 0.00001 0.00000 0.00002 0.00002 2.07520 R7 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R8 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 R9 2.07315 0.00000 0.00000 0.00001 0.00001 2.07315 R10 2.07315 0.00000 0.00000 0.00001 0.00001 2.07315 R11 2.64873 -0.00001 0.00000 -0.00005 -0.00005 2.64869 R12 2.64862 0.00002 0.00000 0.00007 0.00007 2.64868 R13 2.63703 0.00001 0.00000 0.00005 0.00005 2.63708 R14 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 R15 2.63816 -0.00001 0.00000 -0.00004 -0.00004 2.63812 R16 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R17 2.63807 0.00001 0.00000 0.00005 0.00005 2.63812 R18 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R19 2.63713 -0.00001 0.00000 -0.00005 -0.00005 2.63708 R20 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R21 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A1 1.97371 0.00000 0.00000 0.00003 0.00003 1.97374 A2 1.89997 0.00000 0.00000 -0.00001 -0.00001 1.89996 A3 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A4 1.91451 0.00000 0.00000 0.00002 0.00002 1.91453 A5 1.91452 0.00000 0.00000 0.00001 0.00001 1.91453 A6 1.85746 0.00000 0.00000 -0.00005 -0.00005 1.85740 A7 1.97029 0.00000 0.00000 0.00000 0.00000 1.97030 A8 1.90159 0.00000 0.00000 0.00003 0.00003 1.90162 A9 1.90163 0.00000 0.00000 -0.00001 -0.00001 1.90162 A10 1.91761 0.00000 0.00000 0.00001 0.00001 1.91763 A11 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A12 1.85116 0.00000 0.00000 -0.00004 -0.00004 1.85112 A13 1.94237 0.00000 0.00000 0.00000 0.00000 1.94238 A14 1.94162 0.00000 0.00000 0.00004 0.00004 1.94165 A15 1.94166 0.00000 0.00000 -0.00001 -0.00001 1.94165 A16 1.87939 0.00000 0.00000 0.00000 0.00000 1.87938 A17 1.87940 0.00000 0.00000 -0.00001 -0.00001 1.87938 A18 1.87633 0.00000 0.00000 -0.00002 -0.00002 1.87632 A19 2.10993 0.00001 0.00000 0.00007 0.00007 2.11001 A20 2.11005 -0.00001 0.00000 -0.00005 -0.00005 2.11000 A21 2.06277 0.00000 0.00000 -0.00002 -0.00002 2.06276 A22 2.11254 0.00000 0.00000 0.00001 0.00001 2.11254 A23 2.08226 0.00000 0.00000 0.00005 0.00005 2.08232 A24 2.08837 -0.00001 0.00000 -0.00006 -0.00006 2.08831 A25 2.09655 0.00000 0.00000 0.00001 0.00001 2.09655 A26 2.09070 -0.00001 0.00000 -0.00006 -0.00006 2.09065 A27 2.09592 0.00000 0.00000 0.00005 0.00005 2.09597 A28 2.08542 0.00000 0.00000 -0.00001 -0.00001 2.08542 A29 2.09884 0.00000 0.00000 0.00004 0.00004 2.09888 A30 2.09891 0.00000 0.00000 -0.00003 -0.00003 2.09888 A31 2.09656 0.00000 0.00000 0.00000 0.00000 2.09655 A32 2.09601 0.00000 0.00000 -0.00003 -0.00003 2.09597 A33 2.09061 0.00000 0.00000 0.00004 0.00004 2.09065 A34 2.11253 0.00000 0.00000 0.00002 0.00002 2.11254 A35 2.08238 -0.00001 0.00000 -0.00007 -0.00007 2.08232 A36 2.08827 0.00000 0.00000 0.00005 0.00005 2.08832 D1 -3.14147 0.00000 0.00000 -0.00012 -0.00012 -3.14159 D2 -1.00605 0.00000 0.00000 -0.00008 -0.00008 -1.00613 D3 1.00624 0.00000 0.00000 -0.00012 -0.00012 1.00613 D4 1.00912 0.00000 0.00000 -0.00016 -0.00016 1.00896 D5 -3.13865 0.00000 0.00000 -0.00012 -0.00012 -3.13877 D6 -1.12635 0.00000 0.00000 -0.00016 -0.00016 -1.12651 D7 -1.00887 0.00000 0.00000 -0.00009 -0.00009 -1.00896 D8 1.12655 0.00000 0.00000 -0.00005 -0.00005 1.12650 D9 3.13884 0.00000 0.00000 -0.00008 -0.00008 3.13876 D10 -1.55538 0.00000 0.00000 0.00057 0.00057 -1.55481 D11 1.55422 0.00000 0.00000 0.00060 0.00060 1.55482 D12 0.56907 0.00000 0.00000 0.00059 0.00059 0.56966 D13 -2.60452 0.00000 0.00000 0.00063 0.00063 -2.60389 D14 2.60337 0.00000 0.00000 0.00055 0.00055 2.60392 D15 -0.57022 0.00000 0.00000 0.00058 0.00058 -0.56964 D16 -3.14151 0.00000 0.00000 -0.00012 -0.00012 3.14156 D17 -1.04568 0.00000 0.00000 -0.00010 -0.00010 -1.04577 D18 1.04580 0.00000 0.00000 -0.00010 -0.00010 1.04571 D19 1.01526 0.00000 0.00000 -0.00017 -0.00017 1.01509 D20 3.11109 0.00000 0.00000 -0.00015 -0.00015 3.11094 D21 -1.08061 0.00000 0.00000 -0.00015 -0.00015 -1.08076 D22 -1.01503 0.00000 0.00000 -0.00012 -0.00012 -1.01516 D23 1.08080 0.00000 0.00000 -0.00010 -0.00010 1.08070 D24 -3.11090 0.00000 0.00000 -0.00011 -0.00011 -3.11101 D25 3.10827 0.00000 0.00000 0.00006 0.00006 3.10833 D26 -0.03820 0.00000 0.00000 0.00002 0.00002 -0.03818 D27 -0.00217 0.00000 0.00000 0.00003 0.00003 -0.00215 D28 3.13454 0.00000 0.00000 -0.00001 -0.00001 3.13453 D29 -3.10826 0.00000 0.00000 -0.00007 -0.00007 -3.10833 D30 0.03822 0.00000 0.00000 -0.00004 -0.00004 0.03818 D31 0.00218 0.00000 0.00000 -0.00003 -0.00003 0.00215 D32 -3.13453 0.00000 0.00000 -0.00001 -0.00001 -3.13453 D33 0.00051 0.00000 0.00000 -0.00002 -0.00002 0.00050 D34 3.13723 0.00000 0.00000 -0.00006 -0.00006 3.13717 D35 -3.13618 0.00000 0.00000 0.00002 0.00002 -3.13616 D36 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00051 D37 0.00119 0.00000 0.00000 0.00001 0.00001 0.00120 D38 3.13805 0.00000 0.00000 -0.00005 -0.00005 3.13800 D39 -3.13551 0.00000 0.00000 0.00005 0.00005 -3.13546 D40 0.00134 0.00000 0.00000 -0.00001 -0.00001 0.00134 D41 -0.00118 0.00000 0.00000 -0.00002 -0.00002 -0.00120 D42 3.13551 0.00000 0.00000 -0.00005 -0.00005 3.13546 D43 -3.13804 0.00000 0.00000 0.00004 0.00004 -3.13800 D44 -0.00135 0.00000 0.00000 0.00001 0.00001 -0.00134 D45 -0.00052 0.00000 0.00000 0.00003 0.00003 -0.00050 D46 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D47 -3.13723 0.00000 0.00000 0.00006 0.00006 -3.13717 D48 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00051 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-7.139654D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5422 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5138 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5315 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0981 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0981 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0959 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4016 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4016 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3955 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0883 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3961 -DE/DX = 0.0 ! ! R16 R(11,18) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.396 -DE/DX = 0.0 ! ! R18 R(12,17) 1.0868 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3955 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0871 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.0854 -DE/DX = 0.0 ! ! A2 A(2,1,20) 108.8605 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.86 -DE/DX = 0.0 ! ! A4 A(9,1,20) 109.6934 -DE/DX = 0.0 ! ! A5 A(9,1,21) 109.6937 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.4245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8895 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.9532 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.9554 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.871 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.8722 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.0639 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2898 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2466 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.2489 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6811 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.6814 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.5059 -DE/DX = 0.0 ! ! A19 A(1,9,10) 120.8903 -DE/DX = 0.0 ! ! A20 A(1,9,14) 120.8969 -DE/DX = 0.0 ! ! A21 A(10,9,14) 118.1883 -DE/DX = 0.0 ! ! A22 A(9,10,11) 121.0394 -DE/DX = 0.0 ! ! A23 A(9,10,19) 119.3049 -DE/DX = 0.0 ! ! A24 A(11,10,19) 119.655 -DE/DX = 0.0 ! ! A25 A(10,11,12) 120.1233 -DE/DX = 0.0 ! ! A26 A(10,11,18) 119.7884 -DE/DX = 0.0 ! ! A27 A(12,11,18) 120.0877 -DE/DX = 0.0 ! ! A28 A(11,12,13) 119.486 -DE/DX = 0.0 ! ! A29 A(11,12,17) 120.2546 -DE/DX = 0.0 ! ! A30 A(13,12,17) 120.2588 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.1239 -DE/DX = 0.0 ! ! A32 A(12,13,16) 120.0924 -DE/DX = 0.0 ! ! A33 A(14,13,16) 119.7831 -DE/DX = 0.0 ! ! A34 A(9,14,13) 121.0388 -DE/DX = 0.0 ! ! A35 A(9,14,15) 119.3117 -DE/DX = 0.0 ! ! A36 A(13,14,15) 119.6489 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -179.9929 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -57.6424 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 57.6536 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 57.8183 -DE/DX = 0.0 ! ! D5 D(20,1,2,7) -179.8312 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) -64.5352 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -57.8041 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) 64.5464 -DE/DX = 0.0 ! ! D9 D(21,1,2,8) 179.8424 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -89.1166 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 89.0502 -DE/DX = 0.0 ! ! D12 D(20,1,9,10) 32.6052 -DE/DX = 0.0 ! ! D13 D(20,1,9,14) -149.228 -DE/DX = 0.0 ! ! D14 D(21,1,9,10) 149.1621 -DE/DX = 0.0 ! ! D15 D(21,1,9,14) -32.6711 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0046 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -59.9129 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 59.9202 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 58.1699 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.2523 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -61.9146 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.157 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 61.9254 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.2415 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 178.0908 -DE/DX = 0.0 ! ! D26 D(1,9,10,19) -2.1889 -DE/DX = 0.0 ! ! D27 D(14,9,10,11) -0.1245 -DE/DX = 0.0 ! ! D28 D(14,9,10,19) 179.5958 -DE/DX = 0.0 ! ! D29 D(1,9,14,13) -178.0904 -DE/DX = 0.0 ! ! D30 D(1,9,14,15) 2.1898 -DE/DX = 0.0 ! ! D31 D(10,9,14,13) 0.1248 -DE/DX = 0.0 ! ! D32 D(10,9,14,15) -179.5951 -DE/DX = 0.0 ! ! D33 D(9,10,11,12) 0.0295 -DE/DX = 0.0 ! ! D34 D(9,10,11,18) 179.7501 -DE/DX = 0.0 ! ! D35 D(19,10,11,12) -179.6899 -DE/DX = 0.0 ! ! D36 D(19,10,11,18) 0.0308 -DE/DX = 0.0 ! ! D37 D(10,11,12,13) 0.0681 -DE/DX = 0.0 ! ! D38 D(10,11,12,17) 179.7968 -DE/DX = 0.0 ! ! D39 D(18,11,12,13) -179.6517 -DE/DX = 0.0 ! ! D40 D(18,11,12,17) 0.077 -DE/DX = 0.0 ! ! D41 D(11,12,13,14) -0.0678 -DE/DX = 0.0 ! ! D42 D(11,12,13,16) 179.6515 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -179.7966 -DE/DX = 0.0 ! ! D44 D(17,12,13,16) -0.0772 -DE/DX = 0.0 ! ! D45 D(12,13,14,9) -0.03 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 179.6889 -DE/DX = 0.0 ! ! D47 D(16,13,14,9) -179.7502 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 9 minutes 35.2 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:51:40 2019.