Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535876/Gau-21926.inp" -scrdir="/scratch/webmo-13362/535876/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21927. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C9H10 trans 1-propenylbenzene Cs -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 H 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.50006 B2 1.34134 B3 1.47129 B4 1.40611 B5 1.39418 B6 1.3949 B7 1.39825 B8 1.4079 B9 1.08623 B10 1.08709 B11 1.08662 B12 1.08698 B13 1.08786 B14 1.09123 B15 1.09007 B16 1.09875 B17 1.09875 B18 1.0951 A1 124.50834 A2 127.80658 A3 118.77037 A4 121.38265 A5 120.08816 A6 119.3367 A7 117.72496 A8 119.86844 A9 119.54757 A10 120.38332 A11 120.1796 A12 119.63101 A13 114.51744 A14 115.66053 A15 111.2695 A16 111.2695 A17 111.58833 D1 180. D2 -180. D3 -180. D4 0. D5 0. D6 0. D7 -180. D8 180. D9 180. D10 -180. D11 180. D12 0. D13 180. D14 120.7569 D15 -120.7569 D16 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5001 estimate D2E/DX2 ! ! R2 R(1,17) 1.0988 estimate D2E/DX2 ! ! R3 R(1,18) 1.0988 estimate D2E/DX2 ! ! R4 R(1,19) 1.0951 estimate D2E/DX2 ! ! R5 R(2,3) 1.3413 estimate D2E/DX2 ! ! R6 R(2,16) 1.0901 estimate D2E/DX2 ! ! R7 R(3,4) 1.4713 estimate D2E/DX2 ! ! R8 R(3,15) 1.0912 estimate D2E/DX2 ! ! R9 R(4,5) 1.4061 estimate D2E/DX2 ! ! R10 R(4,9) 1.4079 estimate D2E/DX2 ! ! R11 R(5,6) 1.3942 estimate D2E/DX2 ! ! R12 R(5,14) 1.0879 estimate D2E/DX2 ! ! R13 R(6,7) 1.3949 estimate D2E/DX2 ! ! R14 R(6,13) 1.087 estimate D2E/DX2 ! ! R15 R(7,8) 1.3983 estimate D2E/DX2 ! ! R16 R(7,12) 1.0866 estimate D2E/DX2 ! ! R17 R(8,9) 1.3916 estimate D2E/DX2 ! ! R18 R(8,11) 1.0871 estimate D2E/DX2 ! ! R19 R(9,10) 1.0862 estimate D2E/DX2 ! ! A1 A(2,1,17) 111.2695 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.2695 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.5883 estimate D2E/DX2 ! ! A4 A(17,1,18) 106.4151 estimate D2E/DX2 ! ! A5 A(17,1,19) 108.0389 estimate D2E/DX2 ! ! A6 A(18,1,19) 108.0389 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.5083 estimate D2E/DX2 ! ! A8 A(1,2,16) 115.6605 estimate D2E/DX2 ! ! A9 A(3,2,16) 119.8311 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.8066 estimate D2E/DX2 ! ! A11 A(2,3,15) 117.676 estimate D2E/DX2 ! ! A12 A(4,3,15) 114.5174 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.7704 estimate D2E/DX2 ! ! A14 A(3,4,9) 123.5047 estimate D2E/DX2 ! ! A15 A(5,4,9) 117.725 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.3826 estimate D2E/DX2 ! ! A17 A(4,5,14) 118.9863 estimate D2E/DX2 ! ! A18 A(6,5,14) 119.631 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0882 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.7322 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.1796 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.3367 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.3833 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.28 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.4838 estimate D2E/DX2 ! ! A26 A(7,8,11) 119.9686 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.5476 estimate D2E/DX2 ! ! A28 A(4,9,8) 120.9837 estimate D2E/DX2 ! ! A29 A(4,9,10) 119.8684 estimate D2E/DX2 ! ! A30 A(8,9,10) 119.1478 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 120.7569 estimate D2E/DX2 ! ! D2 D(17,1,2,16) -59.2431 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -120.7569 estimate D2E/DX2 ! ! D4 D(18,1,2,16) 59.2431 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(19,1,2,16) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D9 D(16,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(16,2,3,15) -180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D13 D(15,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(15,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,14) 0.0 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(9,4,5,14) -180.0 estimate D2E/DX2 ! ! D19 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D21 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,9,10) -180.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D25 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(14,5,6,13) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D29 D(13,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(13,6,7,12) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,11) -180.0 estimate D2E/DX2 ! ! D33 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D34 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D36 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D37 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D38 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 97 maximum allowed number of steps= 114. 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 1.500063 3 6 0 1.105325 0.000000 2.259969 4 6 0 1.189973 0.000000 3.728817 5 6 0 2.459398 0.000000 4.333544 6 6 0 2.602963 0.000000 5.720311 7 6 0 1.474447 0.000000 6.540185 8 6 0 0.203762 0.000000 5.956686 9 6 0 0.062667 0.000000 4.572240 10 1 0 -0.934765 -0.000000 4.142086 11 1 0 -0.682722 0.000000 6.585903 12 1 0 1.580773 0.000000 7.621592 13 1 0 3.597338 0.000000 6.159332 14 1 0 3.344581 0.000000 3.701180 15 1 0 2.070466 0.000000 1.750770 16 1 0 -0.982562 0.000000 1.972104 17 1 0 -0.523623 -0.879890 -0.398577 18 1 0 -0.523623 0.879890 -0.398577 19 1 0 1.018278 0.000000 -0.402925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500063 0.000000 3 C 2.515791 1.341343 0.000000 4 C 3.914092 2.526536 1.471286 0.000000 5 C 4.982794 3.751967 2.476535 1.406105 0.000000 6 C 6.284693 4.958418 3.770529 2.441841 1.394178 7 C 6.704328 5.251365 4.296104 2.825724 2.416484 8 C 5.960170 4.461279 3.805067 2.436393 2.778935 9 C 4.572669 3.072816 2.536481 1.407900 2.408588 10 H 4.246253 2.802512 2.775668 2.164556 3.399558 11 H 6.621196 5.131461 4.680900 3.416128 3.866011 12 H 7.783797 6.322338 5.382662 3.912342 3.403416 13 H 7.132897 5.886394 4.627652 3.420936 2.151374 14 H 4.988483 4.003891 2.662960 2.154785 1.087858 15 H 2.711462 2.085590 1.091229 2.165165 2.611894 16 H 2.203321 1.090069 2.107638 2.793913 4.174144 17 H 1.098750 2.157133 3.239683 4.554778 5.662649 18 H 1.098750 2.157133 3.239683 4.554778 5.662649 19 H 1.095098 2.158299 2.664316 4.135308 4.950855 6 7 8 9 10 6 C 0.000000 7 C 1.394899 0.000000 8 C 2.410817 1.398254 0.000000 9 C 2.787682 2.421969 1.391617 0.000000 10 H 3.873798 3.399292 2.142199 1.086233 0.000000 11 H 3.397791 2.157654 1.087092 2.147195 2.456780 12 H 2.158644 1.086621 2.160572 3.406346 4.293587 13 H 1.086978 2.156783 3.399621 3.874630 4.960770 14 H 2.151020 3.399611 3.866788 3.395542 4.302000 15 H 4.005097 4.826359 4.601555 3.462940 3.840548 16 H 5.187007 5.186932 4.157434 2.802357 2.170508 17 H 6.927520 7.274127 6.456986 5.082024 4.643368 18 H 6.927520 7.274127 6.456986 5.082023 4.643368 19 H 6.324970 6.958080 6.411559 5.066109 4.946868 11 12 13 14 15 11 H 0.000000 12 H 2.489188 0.000000 13 H 4.301264 2.490931 0.000000 14 H 4.953868 4.298912 2.471113 0.000000 15 H 5.564042 5.891209 4.665486 2.329693 0.000000 16 H 4.623532 6.203821 6.205510 4.659814 3.061041 17 H 7.041484 8.338213 7.795044 5.704842 3.481839 18 H 7.041484 8.338213 7.795044 5.704842 3.481839 19 H 7.192852 8.044207 7.050870 4.717559 2.396978 16 17 18 19 16 H 0.000000 17 H 2.570012 0.000000 18 H 2.570012 1.759780 0.000000 19 H 3.105499 1.775299 1.775299 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.707196 -1.043134 0.000000 2 6 0 -2.207368 -1.016613 0.000000 3 6 0 -1.467123 0.101975 0.000000 4 6 0 -0.000000 0.212579 0.000000 5 6 0 0.582189 1.492497 0.000000 6 6 0 1.966200 1.660558 0.000000 7 6 0 2.805899 0.546714 -0.000000 8 6 0 2.244956 -0.734089 -0.000000 9 6 0 0.863221 -0.899639 0.000000 10 1 0 0.450770 -1.904520 -0.000000 11 1 0 2.889749 -1.609310 -0.000000 12 1 0 3.885257 0.672142 -0.000000 13 1 0 2.387573 2.662539 0.000000 14 1 0 -0.065727 2.366362 0.000000 15 1 0 -1.993305 1.057963 0.000000 16 1 0 -1.718028 -1.990675 0.000000 17 1 0 -4.096453 -1.573722 -0.879890 18 1 0 -4.096453 -1.573722 0.879890 19 1 0 -4.128061 -0.032138 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0272632 0.8584904 0.7366075 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 387.0817153824 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 155 RedAO= T EigKep= 4.58D-04 NBF= 117 38 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 117 38 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -348.968041032 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19431 -10.18844 -10.18656 -10.18608 -10.18525 Alpha occ. eigenvalues -- -10.18483 -10.18460 -10.18392 -10.18322 -0.85139 Alpha occ. eigenvalues -- -0.79426 -0.74517 -0.73928 -0.67657 -0.60800 Alpha occ. eigenvalues -- -0.59239 -0.54641 -0.51149 -0.46367 -0.45171 Alpha occ. eigenvalues -- -0.43360 -0.41561 -0.41123 -0.40163 -0.38224 Alpha occ. eigenvalues -- -0.36569 -0.35605 -0.33751 -0.33213 -0.28808 Alpha occ. eigenvalues -- -0.24599 -0.21269 Alpha virt. eigenvalues -- -0.02476 0.00533 0.06767 0.09731 0.10922 Alpha virt. eigenvalues -- 0.11753 0.14473 0.15751 0.17004 0.17280 Alpha virt. eigenvalues -- 0.17629 0.18025 0.19980 0.23288 0.25441 Alpha virt. eigenvalues -- 0.28349 0.30921 0.31754 0.34236 0.37804 Alpha virt. eigenvalues -- 0.44691 0.45822 0.51797 0.52264 0.54295 Alpha virt. eigenvalues -- 0.55554 0.56865 0.57694 0.58745 0.58941 Alpha virt. eigenvalues -- 0.58971 0.60197 0.60386 0.62067 0.62628 Alpha virt. eigenvalues -- 0.63098 0.64790 0.66550 0.70238 0.72224 Alpha virt. eigenvalues -- 0.73392 0.77130 0.78401 0.83599 0.83818 Alpha virt. eigenvalues -- 0.84394 0.85447 0.87138 0.87876 0.90883 Alpha virt. eigenvalues -- 0.91482 0.93593 0.94598 0.95479 0.96639 Alpha virt. eigenvalues -- 0.98424 1.02465 1.05243 1.07763 1.14143 Alpha virt. eigenvalues -- 1.17698 1.19110 1.22197 1.25899 1.31024 Alpha virt. eigenvalues -- 1.31567 1.37151 1.41244 1.44226 1.44999 Alpha virt. eigenvalues -- 1.46686 1.48909 1.49755 1.51868 1.53973 Alpha virt. eigenvalues -- 1.61838 1.75909 1.78987 1.80083 1.83215 Alpha virt. eigenvalues -- 1.88391 1.89562 1.90472 1.94292 1.98432 Alpha virt. eigenvalues -- 2.00868 2.01991 2.05364 2.10459 2.14554 Alpha virt. eigenvalues -- 2.14978 2.17110 2.20557 2.20985 2.27657 Alpha virt. eigenvalues -- 2.28984 2.30284 2.31685 2.34712 2.38116 Alpha virt. eigenvalues -- 2.50093 2.52084 2.59240 2.60817 2.65850 Alpha virt. eigenvalues -- 2.66516 2.70485 2.75553 2.76893 2.82696 Alpha virt. eigenvalues -- 2.89215 2.98893 3.18482 3.42453 4.08255 Alpha virt. eigenvalues -- 4.10356 4.12156 4.14726 4.22664 4.33360 Alpha virt. eigenvalues -- 4.35265 4.45877 4.72203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096129 0.360683 -0.011088 0.004241 -0.000199 0.000002 2 C 0.360683 4.924493 0.631319 -0.018022 0.007591 -0.000323 3 C -0.011088 0.631319 4.963779 0.398253 -0.042419 0.006321 4 C 0.004241 -0.018022 0.398253 4.590053 0.505834 -0.010085 5 C -0.000199 0.007591 -0.042419 0.505834 5.051970 0.503930 6 C 0.000002 -0.000323 0.006321 -0.010085 0.503930 4.876185 7 C 0.000000 0.000024 0.000420 -0.034058 -0.034365 0.548972 8 C -0.000003 0.000135 0.007148 -0.010041 -0.047436 -0.024895 9 C 0.000268 -0.015869 -0.064261 0.527862 -0.062323 -0.043586 10 H -0.000076 0.005346 -0.014239 -0.037185 0.006667 0.000243 11 H -0.000000 0.000003 -0.000181 0.003206 0.000891 0.004589 12 H -0.000000 -0.000000 0.000005 0.000677 0.004682 -0.043102 13 H -0.000000 0.000002 -0.000162 0.003334 -0.039060 0.357041 14 H -0.000015 0.000273 -0.010411 -0.045004 0.353191 -0.047011 15 H -0.010661 -0.061740 0.352143 -0.042602 -0.010500 0.000338 16 H -0.057476 0.358191 -0.038889 -0.014595 0.000079 0.000009 17 H 0.367359 -0.030674 -0.001669 -0.000104 0.000004 -0.000000 18 H 0.367359 -0.030674 -0.001669 -0.000104 0.000004 -0.000000 19 H 0.373629 -0.036882 -0.004818 0.000166 -0.000007 -0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000003 0.000268 -0.000076 -0.000000 -0.000000 2 C 0.000024 0.000135 -0.015869 0.005346 0.000003 -0.000000 3 C 0.000420 0.007148 -0.064261 -0.014239 -0.000181 0.000005 4 C -0.034058 -0.010041 0.527862 -0.037185 0.003206 0.000677 5 C -0.034365 -0.047436 -0.062323 0.006667 0.000891 0.004682 6 C 0.548972 -0.024895 -0.043586 0.000243 0.004589 -0.043102 7 C 4.861039 0.543156 -0.036097 0.004910 -0.043210 0.358573 8 C 0.543156 4.872372 0.519398 -0.049113 0.356973 -0.043126 9 C -0.036097 0.519398 5.026711 0.349553 -0.039295 0.004739 10 H 0.004910 -0.049113 0.349553 0.609565 -0.005637 -0.000181 11 H -0.043210 0.356973 -0.039295 -0.005637 0.600227 -0.005462 12 H 0.358573 -0.043126 0.004739 -0.000181 -0.005462 0.601192 13 H -0.043225 0.004641 0.000814 0.000017 -0.000191 -0.005513 14 H 0.004832 0.000339 0.006333 -0.000177 0.000018 -0.000181 15 H -0.000008 -0.000155 0.006427 -0.000043 0.000003 -0.000000 16 H -0.000007 0.000134 0.004088 0.004800 0.000006 -0.000000 17 H -0.000000 -0.000000 0.000002 0.000003 0.000000 -0.000000 18 H -0.000000 -0.000000 0.000002 0.000003 0.000000 -0.000000 19 H -0.000000 0.000000 0.000014 0.000004 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000015 -0.010661 -0.057476 0.367359 0.367359 2 C 0.000002 0.000273 -0.061740 0.358191 -0.030674 -0.030674 3 C -0.000162 -0.010411 0.352143 -0.038889 -0.001669 -0.001669 4 C 0.003334 -0.045004 -0.042602 -0.014595 -0.000104 -0.000104 5 C -0.039060 0.353191 -0.010500 0.000079 0.000004 0.000004 6 C 0.357041 -0.047011 0.000338 0.000009 -0.000000 -0.000000 7 C -0.043225 0.004832 -0.000008 -0.000007 -0.000000 -0.000000 8 C 0.004641 0.000339 -0.000155 0.000134 -0.000000 -0.000000 9 C 0.000814 0.006333 0.006427 0.004088 0.000002 0.000002 10 H 0.000017 -0.000177 -0.000043 0.004800 0.000003 0.000003 11 H -0.000191 0.000018 0.000003 0.000006 0.000000 0.000000 12 H -0.005513 -0.000181 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.599680 -0.005705 -0.000009 0.000000 0.000000 0.000000 14 H -0.005705 0.609775 0.007995 0.000007 0.000000 0.000000 15 H -0.000009 0.007995 0.627016 0.006834 0.000128 0.000128 16 H 0.000000 0.000007 0.006834 0.607551 -0.000499 -0.000499 17 H 0.000000 0.000000 0.000128 -0.000499 0.573368 -0.037288 18 H 0.000000 0.000000 0.000128 -0.000499 -0.037288 0.573368 19 H -0.000000 0.000002 0.007410 0.004519 -0.027863 -0.027863 19 1 C 0.373629 2 C -0.036882 3 C -0.004818 4 C 0.000166 5 C -0.000007 6 C -0.000000 7 C -0.000000 8 C 0.000000 9 C 0.000014 10 H 0.000004 11 H 0.000000 12 H 0.000000 13 H -0.000000 14 H 0.000002 15 H 0.007410 16 H 0.004519 17 H -0.027863 18 H -0.027863 19 H 0.556718 Mulliken charges: 1 1 C -0.490152 2 C -0.093876 3 C -0.169586 4 C 0.178175 5 C -0.198534 6 C -0.128626 7 C -0.130955 8 C -0.129528 9 C -0.184778 10 H 0.125542 11 H 0.128059 12 H 0.127698 13 H 0.128336 14 H 0.125740 15 H 0.117298 16 H 0.125747 17 H 0.157234 18 H 0.157234 19 H 0.154971 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020713 2 C 0.031872 3 C -0.052288 4 C 0.178175 5 C -0.072793 6 C -0.000290 7 C -0.003258 8 C -0.001468 9 C -0.059236 Electronic spatial extent (au): = 1551.4809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3480 Y= -0.2228 Z= -0.0000 Tot= 0.4132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5902 YY= -48.3469 ZZ= -57.7269 XY= 0.7312 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6311 YY= 2.8744 ZZ= -6.5055 XY= 0.7312 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1429 YYY= 1.3756 ZZZ= -0.0000 XYY= 0.8496 XXY= -1.6954 XXZ= -0.0000 XZZ= -4.1201 YZZ= -1.6551 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1528.2795 YYYY= -422.5781 ZZZZ= -66.4509 XXXY= -164.9019 XXXZ= 0.0000 YYYX= -170.6379 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -320.4340 XXZZ= -294.6288 YYZZ= -91.2107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -60.2159 N-N= 3.870817153824D+02 E-N=-1.581334225584D+03 KE= 3.454831420295D+02 Symmetry A' KE= 3.350228266939D+02 Symmetry A" KE= 1.046031533565D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004269 0.000000000 0.000073680 2 6 -0.000001060 0.000000000 0.000043339 3 6 -0.000009310 0.000000000 0.000003354 4 6 0.000010547 -0.000000000 0.000008156 5 6 -0.000001266 0.000000000 -0.000000077 6 6 0.000002031 -0.000000000 0.000006888 7 6 0.000001871 -0.000000000 -0.000002552 8 6 -0.000000824 -0.000000000 -0.000005402 9 6 -0.000018879 0.000000000 -0.000001030 10 1 0.000005020 -0.000000000 -0.000003628 11 1 0.000001417 -0.000000000 0.000001367 12 1 -0.000000861 0.000000000 0.000000572 13 1 0.000000301 -0.000000000 -0.000001016 14 1 -0.000000870 0.000000000 0.000002952 15 1 0.000010108 -0.000000000 -0.000004494 16 1 -0.000003136 0.000000000 0.000026864 17 1 -0.000029429 -0.000091675 -0.000043688 18 1 -0.000029429 0.000091675 -0.000043688 19 1 0.000068038 -0.000000000 -0.000061598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091675 RMS 0.000026405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103364 RMS 0.000022255 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00765 0.01146 0.01644 0.01733 0.02017 Eigenvalues --- 0.02028 0.02078 0.02094 0.02130 0.02134 Eigenvalues --- 0.02148 0.02161 0.02165 0.02865 0.07096 Eigenvalues --- 0.07226 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23465 0.25000 0.32371 0.33821 0.33821 Eigenvalues --- 0.34230 0.34671 0.34805 0.35061 0.35151 Eigenvalues --- 0.35164 0.35206 0.35252 0.35587 0.41336 Eigenvalues --- 0.41717 0.45034 0.45443 0.46364 0.46857 Eigenvalues --- 0.56905 RFO step: Lambda=-1.50272063D-07 EMin= 7.65120360D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026401 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.48D-13 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83471 0.00008 0.00000 0.00023 0.00023 2.83494 R2 2.07634 0.00010 0.00000 0.00031 0.00031 2.07664 R3 2.07634 0.00010 0.00000 0.00031 0.00031 2.07664 R4 2.06944 0.00009 0.00000 0.00025 0.00025 2.06969 R5 2.53477 0.00000 0.00000 0.00001 0.00001 2.53478 R6 2.05993 0.00001 0.00000 0.00004 0.00004 2.05997 R7 2.78033 0.00001 0.00000 0.00002 0.00002 2.78034 R8 2.06212 0.00001 0.00000 0.00003 0.00003 2.06216 R9 2.65715 0.00000 0.00000 0.00000 0.00000 2.65716 R10 2.66054 0.00000 0.00000 0.00001 0.00001 2.66055 R11 2.63461 0.00000 0.00000 0.00001 0.00001 2.63462 R12 2.05575 -0.00000 0.00000 -0.00001 -0.00001 2.05575 R13 2.63598 -0.00000 0.00000 -0.00000 -0.00000 2.63598 R14 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R15 2.64232 0.00000 0.00000 0.00001 0.00001 2.64232 R16 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R17 2.62978 -0.00000 0.00000 -0.00001 -0.00001 2.62977 R18 2.05431 -0.00000 0.00000 -0.00000 -0.00000 2.05431 R19 2.05268 -0.00000 0.00000 -0.00001 -0.00001 2.05267 A1 1.94202 0.00000 0.00000 0.00004 0.00004 1.94205 A2 1.94202 0.00000 0.00000 0.00004 0.00004 1.94205 A3 1.94758 0.00004 0.00000 0.00020 0.00020 1.94778 A4 1.85729 0.00001 0.00000 0.00011 0.00011 1.85741 A5 1.88563 -0.00003 0.00000 -0.00020 -0.00020 1.88543 A6 1.88563 -0.00003 0.00000 -0.00020 -0.00020 1.88543 A7 2.17308 0.00002 0.00000 0.00011 0.00011 2.17319 A8 2.01866 0.00001 0.00000 0.00009 0.00009 2.01875 A9 2.09145 -0.00004 0.00000 -0.00020 -0.00020 2.09124 A10 2.23065 -0.00003 0.00000 -0.00015 -0.00015 2.23049 A11 2.05383 0.00002 0.00000 0.00008 0.00008 2.05391 A12 1.99871 0.00002 0.00000 0.00007 0.00007 1.99878 A13 2.07293 0.00002 0.00000 0.00009 0.00009 2.07302 A14 2.15556 -0.00003 0.00000 -0.00011 -0.00011 2.15546 A15 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 A16 2.11853 -0.00000 0.00000 -0.00001 -0.00001 2.11852 A17 2.07670 0.00000 0.00000 0.00001 0.00001 2.07672 A18 2.08795 -0.00000 0.00000 -0.00001 -0.00001 2.08795 A19 2.09593 -0.00000 0.00000 -0.00001 -0.00001 2.09592 A20 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A21 2.09753 0.00000 0.00000 0.00001 0.00001 2.09754 A22 2.08282 0.00000 0.00000 0.00001 0.00001 2.08283 A23 2.10109 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A24 2.09928 -0.00000 0.00000 -0.00001 -0.00001 2.09927 A25 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A26 2.09385 -0.00000 0.00000 -0.00002 -0.00002 2.09383 A27 2.08650 0.00000 0.00000 0.00001 0.00001 2.08651 A28 2.11156 -0.00000 0.00000 -0.00002 -0.00002 2.11155 A29 2.09210 -0.00000 0.00000 -0.00002 -0.00002 2.09207 A30 2.07952 0.00001 0.00000 0.00004 0.00004 2.07956 D1 2.10761 -0.00001 0.00000 -0.00010 -0.00010 2.10751 D2 -1.03399 -0.00001 0.00000 -0.00010 -0.00010 -1.03408 D3 -2.10761 0.00001 0.00000 0.00010 0.00010 -2.10751 D4 1.03399 0.00001 0.00000 0.00010 0.00010 1.03408 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000953 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-7.513614D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5001 -DE/DX = 0.0001 ! ! R2 R(1,17) 1.0988 -DE/DX = 0.0001 ! ! R3 R(1,18) 1.0988 -DE/DX = 0.0001 ! ! R4 R(1,19) 1.0951 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3413 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0901 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4713 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0912 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4061 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4079 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3942 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0879 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3949 -DE/DX = 0.0 ! ! R14 R(6,13) 1.087 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3983 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3916 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0871 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.2695 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.2695 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.5883 -DE/DX = 0.0 ! ! A4 A(17,1,18) 106.4151 -DE/DX = 0.0 ! ! A5 A(17,1,19) 108.0389 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.0389 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.5083 -DE/DX = 0.0 ! ! A8 A(1,2,16) 115.6605 -DE/DX = 0.0 ! ! A9 A(3,2,16) 119.8311 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.8066 -DE/DX = 0.0 ! ! A11 A(2,3,15) 117.676 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.5174 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.7704 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.5047 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.725 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3826 -DE/DX = 0.0 ! ! A17 A(4,5,14) 118.9863 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.631 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0882 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7322 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.1796 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3367 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.3833 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.28 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4838 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.9686 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.5476 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.9837 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.8684 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.1478 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 120.7569 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -59.2431 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -120.7569 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 59.2431 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.500063 3 6 0 1.105325 0.000000 2.259969 4 6 0 1.189973 0.000000 3.728817 5 6 0 2.459398 -0.000000 4.333544 6 6 0 2.602963 0.000000 5.720311 7 6 0 1.474447 0.000000 6.540185 8 6 0 0.203762 0.000000 5.956686 9 6 0 0.062667 0.000000 4.572240 10 1 0 -0.934765 0.000000 4.142086 11 1 0 -0.682722 0.000000 6.585903 12 1 0 1.580773 0.000000 7.621592 13 1 0 3.597338 -0.000000 6.159332 14 1 0 3.344581 -0.000000 3.701180 15 1 0 2.070466 -0.000000 1.750770 16 1 0 -0.982562 0.000000 1.972104 17 1 0 -0.523623 -0.879890 -0.398577 18 1 0 -0.523623 0.879890 -0.398577 19 1 0 1.018278 -0.000000 -0.402925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500063 0.000000 3 C 2.515791 1.341343 0.000000 4 C 3.914092 2.526536 1.471286 0.000000 5 C 4.982794 3.751967 2.476535 1.406105 0.000000 6 C 6.284693 4.958418 3.770529 2.441841 1.394178 7 C 6.704328 5.251365 4.296104 2.825724 2.416484 8 C 5.960170 4.461279 3.805067 2.436393 2.778935 9 C 4.572669 3.072816 2.536481 1.407900 2.408588 10 H 4.246253 2.802512 2.775668 2.164556 3.399558 11 H 6.621196 5.131461 4.680900 3.416128 3.866011 12 H 7.783797 6.322338 5.382662 3.912342 3.403416 13 H 7.132897 5.886394 4.627652 3.420936 2.151374 14 H 4.988483 4.003891 2.662960 2.154785 1.087858 15 H 2.711462 2.085590 1.091229 2.165165 2.611894 16 H 2.203321 1.090069 2.107638 2.793913 4.174144 17 H 1.098750 2.157133 3.239683 4.554778 5.662649 18 H 1.098750 2.157133 3.239683 4.554778 5.662649 19 H 1.095098 2.158299 2.664316 4.135308 4.950855 6 7 8 9 10 6 C 0.000000 7 C 1.394899 0.000000 8 C 2.410817 1.398254 0.000000 9 C 2.787682 2.421969 1.391617 0.000000 10 H 3.873798 3.399292 2.142199 1.086233 0.000000 11 H 3.397791 2.157654 1.087092 2.147195 2.456780 12 H 2.158644 1.086621 2.160572 3.406346 4.293587 13 H 1.086978 2.156783 3.399621 3.874630 4.960770 14 H 2.151020 3.399611 3.866788 3.395542 4.302000 15 H 4.005097 4.826359 4.601555 3.462940 3.840548 16 H 5.187007 5.186932 4.157434 2.802357 2.170508 17 H 6.927520 7.274127 6.456986 5.082024 4.643368 18 H 6.927520 7.274127 6.456986 5.082024 4.643368 19 H 6.324970 6.958080 6.411559 5.066109 4.946868 11 12 13 14 15 11 H 0.000000 12 H 2.489188 0.000000 13 H 4.301264 2.490931 0.000000 14 H 4.953868 4.298912 2.471113 0.000000 15 H 5.564042 5.891209 4.665486 2.329693 0.000000 16 H 4.623532 6.203821 6.205510 4.659814 3.061041 17 H 7.041484 8.338213 7.795044 5.704842 3.481839 18 H 7.041484 8.338213 7.795044 5.704842 3.481839 19 H 7.192852 8.044207 7.050870 4.717559 2.396978 16 17 18 19 16 H 0.000000 17 H 2.570012 0.000000 18 H 2.570012 1.759780 0.000000 19 H 3.105499 1.775299 1.775299 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.707196 -1.043134 -0.000000 2 6 0 -2.207368 -1.016613 -0.000000 3 6 0 -1.467123 0.101975 -0.000000 4 6 0 -0.000000 0.212579 0.000000 5 6 0 0.582189 1.492497 0.000000 6 6 0 1.966200 1.660558 0.000000 7 6 0 2.805899 0.546714 0.000000 8 6 0 2.244956 -0.734089 -0.000000 9 6 0 0.863221 -0.899639 -0.000000 10 1 0 0.450770 -1.904520 -0.000000 11 1 0 2.889749 -1.609310 -0.000000 12 1 0 3.885257 0.672142 0.000000 13 1 0 2.387573 2.662539 0.000000 14 1 0 -0.065727 2.366362 0.000000 15 1 0 -1.993305 1.057963 0.000000 16 1 0 -1.718028 -1.990675 -0.000000 17 1 0 -4.096453 -1.573722 -0.879890 18 1 0 -4.096453 -1.573722 0.879890 19 1 0 -4.128061 -0.032138 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0272632 0.8584904 0.7366075 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 H,3,B14,4,A13,5,D12,0 H,2,B15,1,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.50006253 B2=1.34134309 B3=1.47128578 B4=1.40610531 B5=1.3941782 B6=1.39489894 B7=1.3982535 B8=1.40789954 B9=1.08623295 B10=1.08709222 B11=1.08662068 B12=1.08697776 B13=1.08785769 B14=1.09122887 B15=1.09006916 B16=1.09875018 B17=1.09875018 B18=1.09509788 A1=124.5083426 A2=127.8065808 A3=118.77037 A4=121.3826472 A5=120.0881571 A6=119.3367001 A7=117.7249608 A8=119.8684369 A9=119.5475688 A10=120.3833235 A11=120.1796026 A12=119.6310053 A13=114.5174397 A14=115.6605297 A15=111.2694964 A16=111.2694964 A17=111.5883317 D1=180. D2=180. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=0. D13=180. D14=120.756901 D15=-120.756901 D16=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C9H10\BESSELMAN\21-Oct-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H10 trans 1-propeny lbenzene Cs\\0,1\C,0.,0.0000000024,0.\C,0.,0.0000000034,1.500062531\C, 1.1053253342,0.0000000013,2.2599685735\C,1.1899733026,0.0000000021,3.7 288172964\C,2.4593975515,-0.0000000006,4.3335438713\C,2.6029631789,0., 5.7203105294\C,1.4744472372,0.0000000034,6.5401854064\C,0.2037620182,0 .0000000061,5.9566856758\C,0.0626667691,0.0000000055,4.5722395512\H,-0 .9347649388,0.0000000076,4.1420860891\H,-0.6827223379,0.0000000087,6.5 859034327\H,1.5807725364,0.0000000039,7.6215916347\H,3.5973376008,-0.0 000000021,6.1593323632\H,3.3445813502,-0.0000000032,3.7011800635\H,2.0 704663384,-0.0000000015,1.750769894\H,-0.9825616917,0.0000000062,1.972 1041652\H,-0.5236231905,-0.8798902449,-0.3985772928\H,-0.5236231861,0. 8798902516,-0.3985772941\H,1.0182783373,-0.0000000004,-0.4029250537\\V ersion=ES64L-G16RevC.01\State=1-A'\HF=-348.968041\RMSD=8.655e-09\RMSF= 2.640e-05\Dipole=-0.0852296,0.,-0.138438\Quadrupole=2.1179929,-4.83670 82,2.7187153,0.,0.5333641,0.\PG=CS [SG(C9H8),X(H2)]\\@ The archive entry for this job was punched. IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 2 minutes 4.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.9 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 07:38:16 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/535876/Gau-21927.chk" -------------------------------- C9H10 trans 1-propenylbenzene Cs -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.0000000024,0. C,0,0.,0.0000000034,1.500062531 C,0,1.1053253342,0.0000000013,2.2599685735 C,0,1.1899733026,0.0000000021,3.7288172964 C,0,2.4593975515,-0.0000000006,4.3335438713 C,0,2.6029631789,0.,5.7203105294 C,0,1.4744472372,0.0000000034,6.5401854064 C,0,0.2037620182,0.0000000061,5.9566856758 C,0,0.0626667691,0.0000000055,4.5722395512 H,0,-0.9347649388,0.0000000076,4.1420860891 H,0,-0.6827223379,0.0000000087,6.5859034327 H,0,1.5807725364,0.0000000039,7.6215916347 H,0,3.5973376008,-0.0000000021,6.1593323632 H,0,3.3445813502,-0.0000000032,3.7011800635 H,0,2.0704663384,-0.0000000015,1.750769894 H,0,-0.9825616917,0.0000000062,1.9721041652 H,0,-0.5236231905,-0.8798902449,-0.3985772928 H,0,-0.5236231861,0.8798902516,-0.3985772941 H,0,1.0182783373,-0.0000000004,-0.4029250537 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5001 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0988 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0988 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3413 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4713 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4061 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4079 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3942 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3949 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.087 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3983 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3916 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0871 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 111.2695 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.2695 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.5883 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 106.4151 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 108.0389 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 108.0389 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.5083 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 115.6605 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 119.8311 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.8066 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 117.676 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 114.5174 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.7704 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.5047 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 117.725 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3826 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 118.9863 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 119.631 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0882 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.7322 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 120.1796 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.3367 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.3833 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.28 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.4838 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 119.9686 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.5476 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 120.9837 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.8684 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.1478 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 120.7569 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) -59.2431 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -120.7569 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,16) 59.2431 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,16) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D9 D(16,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) 180.0 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D38 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.500063 3 6 0 1.105325 0.000000 2.259969 4 6 0 1.189973 0.000000 3.728817 5 6 0 2.459398 -0.000000 4.333544 6 6 0 2.602963 0.000000 5.720311 7 6 0 1.474447 0.000000 6.540185 8 6 0 0.203762 0.000000 5.956686 9 6 0 0.062667 0.000000 4.572240 10 1 0 -0.934765 0.000000 4.142086 11 1 0 -0.682722 0.000000 6.585903 12 1 0 1.580773 0.000000 7.621592 13 1 0 3.597338 -0.000000 6.159332 14 1 0 3.344581 -0.000000 3.701180 15 1 0 2.070466 -0.000000 1.750770 16 1 0 -0.982562 0.000000 1.972104 17 1 0 -0.523623 -0.879890 -0.398577 18 1 0 -0.523623 0.879890 -0.398577 19 1 0 1.018278 -0.000000 -0.402925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500063 0.000000 3 C 2.515791 1.341343 0.000000 4 C 3.914092 2.526536 1.471286 0.000000 5 C 4.982794 3.751967 2.476535 1.406105 0.000000 6 C 6.284693 4.958418 3.770529 2.441841 1.394178 7 C 6.704328 5.251365 4.296104 2.825724 2.416484 8 C 5.960170 4.461279 3.805067 2.436393 2.778935 9 C 4.572669 3.072816 2.536481 1.407900 2.408588 10 H 4.246253 2.802512 2.775668 2.164556 3.399558 11 H 6.621196 5.131461 4.680900 3.416128 3.866011 12 H 7.783797 6.322338 5.382662 3.912342 3.403416 13 H 7.132897 5.886394 4.627652 3.420936 2.151374 14 H 4.988483 4.003891 2.662960 2.154785 1.087858 15 H 2.711462 2.085590 1.091229 2.165165 2.611894 16 H 2.203321 1.090069 2.107638 2.793913 4.174144 17 H 1.098750 2.157133 3.239683 4.554778 5.662649 18 H 1.098750 2.157133 3.239683 4.554778 5.662649 19 H 1.095098 2.158299 2.664316 4.135308 4.950855 6 7 8 9 10 6 C 0.000000 7 C 1.394899 0.000000 8 C 2.410817 1.398254 0.000000 9 C 2.787682 2.421969 1.391617 0.000000 10 H 3.873798 3.399292 2.142199 1.086233 0.000000 11 H 3.397791 2.157654 1.087092 2.147195 2.456780 12 H 2.158644 1.086621 2.160572 3.406346 4.293587 13 H 1.086978 2.156783 3.399621 3.874630 4.960770 14 H 2.151020 3.399611 3.866788 3.395542 4.302000 15 H 4.005097 4.826359 4.601555 3.462940 3.840548 16 H 5.187007 5.186932 4.157434 2.802357 2.170508 17 H 6.927520 7.274127 6.456986 5.082024 4.643368 18 H 6.927520 7.274127 6.456986 5.082024 4.643368 19 H 6.324970 6.958080 6.411559 5.066109 4.946868 11 12 13 14 15 11 H 0.000000 12 H 2.489188 0.000000 13 H 4.301264 2.490931 0.000000 14 H 4.953868 4.298912 2.471113 0.000000 15 H 5.564042 5.891209 4.665486 2.329693 0.000000 16 H 4.623532 6.203821 6.205510 4.659814 3.061041 17 H 7.041484 8.338213 7.795044 5.704842 3.481839 18 H 7.041484 8.338213 7.795044 5.704842 3.481839 19 H 7.192852 8.044207 7.050870 4.717559 2.396978 16 17 18 19 16 H 0.000000 17 H 2.570012 0.000000 18 H 2.570012 1.759780 0.000000 19 H 3.105499 1.775299 1.775299 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.707196 -1.043134 0.000000 2 6 0 -2.207368 -1.016613 0.000000 3 6 0 -1.467123 0.101975 0.000000 4 6 0 -0.000000 0.212579 -0.000000 5 6 0 0.582189 1.492497 -0.000000 6 6 0 1.966200 1.660558 -0.000000 7 6 0 2.805899 0.546714 -0.000000 8 6 0 2.244956 -0.734089 -0.000000 9 6 0 0.863221 -0.899639 -0.000000 10 1 0 0.450770 -1.904520 -0.000000 11 1 0 2.889749 -1.609310 -0.000000 12 1 0 3.885257 0.672142 -0.000000 13 1 0 2.387573 2.662539 -0.000000 14 1 0 -0.065727 2.366362 -0.000000 15 1 0 -1.993305 1.057963 0.000000 16 1 0 -1.718028 -1.990675 0.000000 17 1 0 -4.096453 -1.573722 -0.879890 18 1 0 -4.096453 -1.573722 0.879890 19 1 0 -4.128061 -0.032138 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0272632 0.8584904 0.7366075 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 387.0817153824 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 155 RedAO= T EigKep= 4.58D-04 NBF= 117 38 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 117 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/535876/Gau-21927.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -348.968041032 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 155 NOA= 32 NOB= 32 NVA= 123 NVB= 123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 6.91D-15 1.75D-09 XBig12= 1.95D+02 1.12D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.91D-15 1.75D-09 XBig12= 2.71D+01 1.13D+00. 57 vectors produced by pass 2 Test12= 6.91D-15 1.75D-09 XBig12= 2.04D-01 7.48D-02. 57 vectors produced by pass 3 Test12= 6.91D-15 1.75D-09 XBig12= 4.51D-04 2.68D-03. 57 vectors produced by pass 4 Test12= 6.91D-15 1.75D-09 XBig12= 3.63D-07 6.05D-05. 34 vectors produced by pass 5 Test12= 6.91D-15 1.75D-09 XBig12= 2.54D-10 1.99D-06. 3 vectors produced by pass 6 Test12= 6.91D-15 1.75D-09 XBig12= 1.48D-13 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 322 with 57 vectors. Isotropic polarizability for W= 0.000000 96.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19431 -10.18844 -10.18656 -10.18608 -10.18525 Alpha occ. eigenvalues -- -10.18483 -10.18460 -10.18392 -10.18322 -0.85139 Alpha occ. eigenvalues -- -0.79426 -0.74517 -0.73928 -0.67657 -0.60800 Alpha occ. eigenvalues -- -0.59239 -0.54641 -0.51149 -0.46367 -0.45171 Alpha occ. eigenvalues -- -0.43360 -0.41561 -0.41123 -0.40163 -0.38224 Alpha occ. eigenvalues -- -0.36569 -0.35605 -0.33751 -0.33213 -0.28808 Alpha occ. eigenvalues -- -0.24599 -0.21269 Alpha virt. eigenvalues -- -0.02476 0.00533 0.06767 0.09731 0.10922 Alpha virt. eigenvalues -- 0.11753 0.14473 0.15751 0.17004 0.17280 Alpha virt. eigenvalues -- 0.17629 0.18025 0.19980 0.23288 0.25441 Alpha virt. eigenvalues -- 0.28349 0.30921 0.31754 0.34236 0.37804 Alpha virt. eigenvalues -- 0.44691 0.45822 0.51797 0.52264 0.54295 Alpha virt. eigenvalues -- 0.55554 0.56865 0.57694 0.58745 0.58941 Alpha virt. eigenvalues -- 0.58971 0.60197 0.60386 0.62067 0.62628 Alpha virt. eigenvalues -- 0.63098 0.64790 0.66550 0.70238 0.72224 Alpha virt. eigenvalues -- 0.73392 0.77130 0.78401 0.83599 0.83818 Alpha virt. eigenvalues -- 0.84394 0.85447 0.87138 0.87876 0.90883 Alpha virt. eigenvalues -- 0.91482 0.93593 0.94598 0.95479 0.96639 Alpha virt. eigenvalues -- 0.98424 1.02465 1.05243 1.07763 1.14143 Alpha virt. eigenvalues -- 1.17698 1.19110 1.22197 1.25899 1.31024 Alpha virt. eigenvalues -- 1.31567 1.37151 1.41244 1.44226 1.44999 Alpha virt. eigenvalues -- 1.46686 1.48909 1.49755 1.51868 1.53973 Alpha virt. eigenvalues -- 1.61838 1.75909 1.78987 1.80083 1.83215 Alpha virt. eigenvalues -- 1.88391 1.89562 1.90472 1.94292 1.98432 Alpha virt. eigenvalues -- 2.00868 2.01991 2.05364 2.10459 2.14554 Alpha virt. eigenvalues -- 2.14978 2.17110 2.20557 2.20985 2.27657 Alpha virt. eigenvalues -- 2.28984 2.30284 2.31685 2.34712 2.38116 Alpha virt. eigenvalues -- 2.50093 2.52084 2.59240 2.60817 2.65850 Alpha virt. eigenvalues -- 2.66516 2.70485 2.75553 2.76893 2.82696 Alpha virt. eigenvalues -- 2.89215 2.98893 3.18482 3.42453 4.08255 Alpha virt. eigenvalues -- 4.10356 4.12156 4.14726 4.22664 4.33360 Alpha virt. eigenvalues -- 4.35265 4.45877 4.72203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096129 0.360683 -0.011088 0.004241 -0.000199 0.000002 2 C 0.360683 4.924494 0.631318 -0.018022 0.007591 -0.000323 3 C -0.011088 0.631318 4.963779 0.398254 -0.042419 0.006321 4 C 0.004241 -0.018022 0.398254 4.590052 0.505835 -0.010085 5 C -0.000199 0.007591 -0.042419 0.505835 5.051969 0.503930 6 C 0.000002 -0.000323 0.006321 -0.010085 0.503930 4.876185 7 C 0.000000 0.000024 0.000420 -0.034058 -0.034365 0.548972 8 C -0.000003 0.000135 0.007148 -0.010041 -0.047436 -0.024895 9 C 0.000268 -0.015869 -0.064261 0.527862 -0.062323 -0.043586 10 H -0.000076 0.005346 -0.014239 -0.037185 0.006667 0.000243 11 H -0.000000 0.000003 -0.000181 0.003206 0.000891 0.004589 12 H -0.000000 -0.000000 0.000005 0.000677 0.004682 -0.043102 13 H -0.000000 0.000002 -0.000162 0.003334 -0.039060 0.357041 14 H -0.000015 0.000273 -0.010411 -0.045004 0.353191 -0.047012 15 H -0.010661 -0.061740 0.352144 -0.042602 -0.010500 0.000338 16 H -0.057476 0.358191 -0.038889 -0.014595 0.000079 0.000009 17 H 0.367359 -0.030674 -0.001669 -0.000104 0.000004 -0.000000 18 H 0.367359 -0.030674 -0.001669 -0.000104 0.000004 -0.000000 19 H 0.373629 -0.036882 -0.004818 0.000166 -0.000007 -0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000003 0.000268 -0.000076 -0.000000 -0.000000 2 C 0.000024 0.000135 -0.015869 0.005346 0.000003 -0.000000 3 C 0.000420 0.007148 -0.064261 -0.014239 -0.000181 0.000005 4 C -0.034058 -0.010041 0.527862 -0.037185 0.003206 0.000677 5 C -0.034365 -0.047436 -0.062323 0.006667 0.000891 0.004682 6 C 0.548972 -0.024895 -0.043586 0.000243 0.004589 -0.043102 7 C 4.861040 0.543156 -0.036097 0.004910 -0.043210 0.358573 8 C 0.543156 4.872373 0.519398 -0.049113 0.356973 -0.043126 9 C -0.036097 0.519398 5.026710 0.349553 -0.039295 0.004739 10 H 0.004910 -0.049113 0.349553 0.609565 -0.005637 -0.000181 11 H -0.043210 0.356973 -0.039295 -0.005637 0.600227 -0.005462 12 H 0.358573 -0.043126 0.004739 -0.000181 -0.005462 0.601192 13 H -0.043225 0.004641 0.000814 0.000017 -0.000191 -0.005513 14 H 0.004832 0.000339 0.006333 -0.000177 0.000018 -0.000181 15 H -0.000008 -0.000155 0.006427 -0.000043 0.000003 -0.000000 16 H -0.000007 0.000134 0.004088 0.004800 0.000006 -0.000000 17 H -0.000000 -0.000000 0.000002 0.000003 0.000000 -0.000000 18 H -0.000000 -0.000000 0.000002 0.000003 0.000000 -0.000000 19 H -0.000000 0.000000 0.000014 0.000004 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000015 -0.010661 -0.057476 0.367359 0.367359 2 C 0.000002 0.000273 -0.061740 0.358191 -0.030674 -0.030674 3 C -0.000162 -0.010411 0.352144 -0.038889 -0.001669 -0.001669 4 C 0.003334 -0.045004 -0.042602 -0.014595 -0.000104 -0.000104 5 C -0.039060 0.353191 -0.010500 0.000079 0.000004 0.000004 6 C 0.357041 -0.047012 0.000338 0.000009 -0.000000 -0.000000 7 C -0.043225 0.004832 -0.000008 -0.000007 -0.000000 -0.000000 8 C 0.004641 0.000339 -0.000155 0.000134 -0.000000 -0.000000 9 C 0.000814 0.006333 0.006427 0.004088 0.000002 0.000002 10 H 0.000017 -0.000177 -0.000043 0.004800 0.000003 0.000003 11 H -0.000191 0.000018 0.000003 0.000006 0.000000 0.000000 12 H -0.005513 -0.000181 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.599680 -0.005705 -0.000009 0.000000 0.000000 0.000000 14 H -0.005705 0.609775 0.007995 0.000007 0.000000 0.000000 15 H -0.000009 0.007995 0.627016 0.006834 0.000128 0.000128 16 H 0.000000 0.000007 0.006834 0.607551 -0.000499 -0.000499 17 H 0.000000 0.000000 0.000128 -0.000499 0.573368 -0.037288 18 H 0.000000 0.000000 0.000128 -0.000499 -0.037288 0.573368 19 H -0.000000 0.000002 0.007410 0.004519 -0.027863 -0.027863 19 1 C 0.373629 2 C -0.036882 3 C -0.004818 4 C 0.000166 5 C -0.000007 6 C -0.000000 7 C -0.000000 8 C 0.000000 9 C 0.000014 10 H 0.000004 11 H 0.000000 12 H 0.000000 13 H -0.000000 14 H 0.000002 15 H 0.007410 16 H 0.004519 17 H -0.027863 18 H -0.027863 19 H 0.556718 Mulliken charges: 1 1 C -0.490151 2 C -0.093876 3 C -0.169586 4 C 0.178175 5 C -0.198533 6 C -0.128626 7 C -0.130956 8 C -0.129529 9 C -0.184778 10 H 0.125542 11 H 0.128060 12 H 0.127698 13 H 0.128336 14 H 0.125740 15 H 0.117298 16 H 0.125747 17 H 0.157234 18 H 0.157234 19 H 0.154971 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020713 2 C 0.031871 3 C -0.052288 4 C 0.178175 5 C -0.072792 6 C -0.000290 7 C -0.003258 8 C -0.001469 9 C -0.059235 APT charges: 1 1 C 0.081914 2 C 0.043775 3 C 0.006403 4 C 0.111597 5 C -0.075869 6 C 0.022613 7 C -0.061973 8 C 0.001710 9 C -0.078982 10 H 0.023963 11 H 0.009055 12 H 0.012981 13 H 0.008864 14 H 0.017907 15 H -0.008451 16 H -0.000950 17 H -0.047594 18 H -0.047594 19 H -0.019367 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032642 2 C 0.042825 3 C -0.002048 4 C 0.111597 5 C -0.057962 6 C 0.031477 7 C -0.048992 8 C 0.010764 9 C -0.055019 Electronic spatial extent (au): = 1551.4809 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3480 Y= -0.2228 Z= -0.0000 Tot= 0.4132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5902 YY= -48.3469 ZZ= -57.7269 XY= 0.7312 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6311 YY= 2.8744 ZZ= -6.5055 XY= 0.7312 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1428 YYY= 1.3756 ZZZ= -0.0000 XYY= 0.8496 XXY= -1.6954 XXZ= -0.0000 XZZ= -4.1201 YZZ= -1.6551 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1528.2796 YYYY= -422.5781 ZZZZ= -66.4509 XXXY= -164.9020 XXXZ= 0.0000 YYYX= -170.6379 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -320.4340 XXZZ= -294.6288 YYZZ= -91.2107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -60.2159 N-N= 3.870817153824D+02 E-N=-1.581334225763D+03 KE= 3.454831426758D+02 Symmetry A' KE= 3.350228272837D+02 Symmetry A" KE= 1.046031539214D+01 Exact polarizability: 148.238 20.610 102.810 0.000 -0.000 37.616 Approx polarizability: 214.495 30.459 176.357 0.000 0.000 55.546 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.8306 -4.2194 -3.1136 -0.0007 -0.0004 0.0006 Low frequencies --- 25.1317 123.3059 154.2444 Diagonal vibrational polarizability: 1.6527138 1.0126475 8.1422101 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 -- 24.8360 123.3022 154.2442 Red. masses -- 1.9699 2.4308 3.2784 Frc consts -- 0.0007 0.0218 0.0460 IR Inten -- 0.0434 1.0247 0.4111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.05 -0.00 0.00 0.20 -0.09 0.24 -0.00 2 6 -0.00 -0.00 -0.15 -0.00 -0.00 -0.14 -0.08 -0.06 0.00 3 6 0.00 -0.00 0.15 0.00 -0.00 -0.07 0.05 -0.15 -0.00 4 6 -0.00 -0.00 0.09 0.00 -0.00 -0.14 0.04 -0.15 0.00 5 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.10 -0.07 -0.10 0.00 6 6 -0.00 0.00 -0.10 -0.00 0.00 0.04 -0.09 0.04 -0.00 7 6 0.00 0.00 -0.08 0.00 0.00 0.15 0.01 0.12 -0.00 8 6 0.00 0.00 0.03 0.00 0.00 0.06 0.13 0.06 -0.00 9 6 0.00 0.00 0.12 0.00 -0.00 -0.08 0.14 -0.08 0.00 10 1 0.00 0.00 0.25 0.00 -0.00 -0.10 0.22 -0.11 -0.00 11 1 0.00 -0.00 0.07 0.00 0.00 0.13 0.21 0.13 -0.00 12 1 0.00 0.00 -0.15 0.00 0.00 0.29 -0.00 0.21 -0.00 13 1 -0.00 -0.00 -0.18 -0.00 0.00 0.10 -0.19 0.08 -0.00 14 1 0.00 -0.00 -0.02 -0.00 -0.00 -0.15 -0.15 -0.16 0.00 15 1 0.00 -0.00 0.45 0.00 -0.00 0.16 0.10 -0.12 -0.00 16 1 -0.00 -0.00 -0.50 -0.00 -0.00 -0.40 -0.23 -0.14 0.00 17 1 -0.06 0.28 -0.20 -0.23 0.20 0.18 -0.21 0.33 -0.00 18 1 0.06 -0.28 -0.20 0.23 -0.20 0.18 -0.21 0.33 0.00 19 1 0.00 0.00 0.31 0.00 0.00 0.55 0.13 0.34 -0.00 4 5 6 A" A" A' Frequencies -- 197.4197 290.7278 350.4759 Red. masses -- 1.2382 2.9511 3.6746 Frc consts -- 0.0284 0.1470 0.2659 IR Inten -- 0.6430 0.0800 0.8058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.08 0.25 0.16 -0.00 2 6 -0.00 0.00 0.13 -0.00 0.00 0.09 0.21 -0.15 0.00 3 6 -0.00 0.00 -0.01 0.00 0.00 0.28 0.08 -0.08 0.00 4 6 -0.00 0.00 -0.02 0.00 -0.00 -0.03 -0.02 0.05 -0.00 5 6 0.00 0.00 -0.03 -0.00 -0.00 -0.16 -0.08 0.06 -0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.08 0.00 -0.00 7 6 0.00 -0.00 0.03 0.00 0.00 0.17 -0.14 -0.04 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.13 -0.05 0.00 9 6 -0.00 0.00 -0.03 0.00 -0.00 -0.17 -0.11 0.00 -0.00 10 1 -0.00 0.00 -0.06 0.00 -0.00 -0.25 -0.19 0.04 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.13 -0.05 0.00 12 1 0.00 -0.00 0.06 0.00 0.00 0.39 -0.14 -0.07 0.00 13 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.01 -0.02 -0.00 14 1 0.00 0.00 -0.04 -0.00 -0.00 -0.23 -0.09 0.05 -0.00 15 1 -0.00 0.00 -0.13 0.00 0.00 0.52 -0.06 -0.16 0.00 16 1 0.00 0.00 0.26 -0.00 0.00 -0.14 0.17 -0.16 -0.00 17 1 0.10 0.46 -0.36 0.16 -0.19 -0.04 0.08 0.29 -0.00 18 1 -0.10 -0.46 -0.36 -0.16 0.19 -0.04 0.08 0.29 0.00 19 1 -0.00 -0.00 0.42 -0.00 -0.00 -0.38 0.56 0.29 0.00 7 8 9 A' A" A" Frequencies -- 412.3972 414.0231 511.7988 Red. masses -- 3.9664 2.9714 2.7655 Frc consts -- 0.3974 0.3001 0.4268 IR Inten -- 0.1745 0.0087 2.1928 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 2 6 0.08 0.25 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.08 3 6 0.07 0.21 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.06 4 6 0.03 -0.15 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.28 5 6 -0.11 -0.14 0.00 0.00 0.00 0.22 -0.00 -0.00 0.00 6 6 -0.16 -0.00 -0.00 0.00 0.00 -0.21 -0.00 -0.00 -0.13 7 6 -0.12 0.04 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.18 8 6 0.01 -0.03 0.00 0.00 0.00 0.22 0.00 -0.00 -0.13 9 6 0.02 -0.18 -0.00 0.00 0.00 -0.20 0.00 0.00 0.01 10 1 0.09 -0.20 0.00 0.00 0.00 -0.47 -0.00 0.00 -0.31 11 1 0.13 0.06 0.00 -0.00 0.00 0.43 0.00 -0.00 -0.45 12 1 -0.13 0.12 0.00 0.00 -0.00 -0.04 -0.00 0.00 0.25 13 1 -0.23 0.03 0.00 0.00 0.00 -0.45 -0.00 -0.00 -0.43 14 1 -0.23 -0.23 0.00 0.00 0.00 0.45 -0.00 0.00 -0.28 15 1 0.23 0.30 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.33 16 1 0.20 0.31 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.19 17 1 0.26 -0.11 0.00 -0.02 0.00 0.01 -0.15 0.03 0.06 18 1 0.26 -0.11 -0.00 0.02 -0.00 0.01 0.15 -0.03 0.06 19 1 -0.11 -0.11 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.14 10 11 12 A' A' A" Frequencies -- 625.8571 635.0888 703.7306 Red. masses -- 4.9675 6.4031 2.0875 Frc consts -- 1.1464 1.5216 0.6091 IR Inten -- 4.5680 0.0042 12.8402 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 2 6 0.06 -0.04 0.00 -0.00 0.03 0.00 -0.00 0.00 0.04 3 6 -0.25 0.12 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.03 4 6 -0.25 -0.06 -0.00 -0.01 0.14 -0.00 0.00 0.00 -0.12 5 6 -0.02 -0.23 0.00 -0.26 0.18 -0.00 -0.00 0.00 0.11 6 6 -0.00 -0.18 -0.00 -0.23 -0.27 0.00 -0.00 -0.00 -0.16 7 6 0.25 0.04 0.00 0.01 -0.14 -0.00 -0.00 -0.00 0.10 8 6 0.03 0.15 -0.00 0.29 -0.22 0.00 0.00 -0.00 -0.16 9 6 -0.02 0.11 0.00 0.21 0.23 -0.00 0.00 0.00 0.09 10 1 0.24 0.01 0.00 0.05 0.29 -0.00 0.00 0.00 0.52 11 1 -0.13 0.03 0.00 0.16 -0.31 -0.00 0.00 -0.00 0.11 12 1 0.25 0.08 0.00 -0.04 0.29 -0.00 -0.00 0.00 0.56 13 1 -0.26 -0.07 0.00 -0.07 -0.33 -0.00 0.00 -0.00 0.09 14 1 0.13 -0.11 0.00 -0.14 0.27 -0.00 -0.00 0.00 0.51 15 1 -0.33 0.07 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.06 16 1 0.27 0.07 0.00 0.01 0.04 -0.00 -0.00 0.00 -0.14 17 1 0.03 0.14 -0.01 0.02 -0.01 0.00 0.07 -0.00 -0.03 18 1 0.03 0.14 0.01 0.02 -0.01 -0.00 -0.07 0.00 -0.03 19 1 0.38 0.14 -0.00 -0.04 -0.01 -0.00 -0.00 -0.00 -0.04 13 14 15 A" A" A' Frequencies -- 753.2066 833.6567 838.0563 Red. masses -- 1.4233 1.7412 3.3178 Frc consts -- 0.4758 0.7130 1.3729 IR Inten -- 44.0739 1.0833 0.9974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.00 -0.00 -0.04 -0.01 0.04 -0.00 2 6 -0.00 -0.00 -0.06 -0.00 -0.00 -0.10 -0.01 0.08 -0.00 3 6 0.00 -0.00 0.06 -0.00 0.00 0.16 0.25 -0.13 0.00 4 6 0.00 0.00 0.10 0.00 0.00 -0.14 0.02 -0.00 -0.00 5 6 -0.00 0.00 -0.07 -0.00 0.00 -0.01 -0.04 -0.08 0.00 6 6 -0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.07 -0.16 0.00 7 6 0.00 -0.00 -0.09 -0.00 -0.00 0.07 0.11 -0.00 0.00 8 6 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.14 0.15 -0.00 9 6 0.00 0.00 -0.07 0.00 -0.00 0.06 -0.08 0.15 0.00 10 1 0.00 0.00 0.17 0.00 -0.00 -0.08 -0.09 0.17 -0.00 11 1 0.00 -0.00 0.45 0.00 0.00 -0.35 -0.34 0.01 -0.00 12 1 0.00 -0.00 0.46 -0.00 -0.00 -0.33 0.11 -0.03 -0.00 13 1 -0.00 -0.00 0.48 0.00 0.00 -0.05 -0.23 -0.09 -0.00 14 1 -0.00 0.00 0.20 -0.00 0.00 0.35 0.00 -0.06 0.00 15 1 -0.00 -0.00 -0.29 -0.00 0.00 -0.35 0.36 -0.07 -0.00 16 1 -0.00 -0.00 0.31 0.00 0.00 0.54 -0.29 -0.07 0.00 17 1 -0.16 0.00 0.05 -0.25 -0.00 0.08 0.22 -0.17 0.02 18 1 0.16 -0.00 0.05 0.25 0.00 0.08 0.22 -0.17 -0.02 19 1 0.00 -0.00 0.09 0.00 0.00 0.12 -0.41 -0.13 0.00 16 17 18 A" A" A" Frequencies -- 854.0077 922.3763 961.3324 Red. masses -- 1.2789 1.4748 1.3492 Frc consts -- 0.5496 0.7393 0.7346 IR Inten -- 0.0527 1.1871 0.0421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.02 -0.00 0.00 0.00 3 6 -0.00 0.00 0.04 -0.00 0.00 0.04 -0.00 -0.00 -0.01 4 6 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.00 -0.00 0.01 5 6 -0.00 0.00 0.07 0.00 0.00 0.10 0.00 0.00 -0.09 6 6 0.00 0.00 0.07 0.00 -0.00 0.00 0.00 0.00 0.09 7 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.10 -0.00 -0.00 0.01 8 6 0.00 -0.00 -0.06 0.00 -0.00 -0.01 0.00 -0.00 -0.10 9 6 0.00 -0.00 -0.08 0.00 0.00 0.10 0.00 -0.00 0.08 10 1 0.00 -0.00 0.56 0.00 0.00 -0.51 0.00 -0.00 -0.44 11 1 0.00 0.00 0.38 0.00 0.00 0.06 0.00 -0.00 0.57 12 1 -0.00 -0.00 -0.13 -0.00 -0.00 0.59 -0.00 -0.00 -0.03 13 1 0.00 0.00 -0.50 0.00 -0.00 -0.06 0.00 0.00 -0.49 14 1 -0.00 0.00 -0.43 -0.00 -0.00 -0.55 0.00 0.00 0.46 15 1 -0.00 -0.00 -0.11 -0.00 0.00 0.05 -0.00 -0.00 0.01 16 1 0.00 0.00 0.18 0.00 0.00 0.19 -0.00 -0.00 -0.03 17 1 -0.08 -0.00 0.02 -0.06 -0.00 0.02 0.02 0.00 -0.01 18 1 0.08 0.00 0.02 0.06 0.00 0.02 -0.02 -0.00 -0.01 19 1 0.00 0.00 0.04 0.00 0.00 0.02 -0.00 -0.00 -0.01 19 20 21 A' A" A" Frequencies -- 966.7945 988.8647 1015.1290 Red. masses -- 1.8661 1.2364 1.1092 Frc consts -- 1.0276 0.7124 0.6734 IR Inten -- 14.8806 1.4618 26.1832 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.11 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 2 6 -0.11 0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 3 6 -0.08 -0.07 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.08 4 6 -0.06 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 5 6 -0.01 0.03 0.00 -0.00 0.00 0.04 0.00 -0.00 -0.02 6 6 0.04 0.06 -0.00 0.00 -0.00 -0.08 0.00 0.00 0.02 7 6 0.01 0.00 -0.00 0.00 -0.00 0.08 -0.00 -0.00 -0.01 8 6 0.04 -0.05 0.00 -0.00 0.00 -0.07 0.00 -0.00 0.02 9 6 0.00 -0.03 -0.00 -0.00 -0.00 0.03 0.00 0.00 -0.01 10 1 -0.02 -0.03 0.00 0.00 -0.00 -0.23 -0.00 0.00 0.13 11 1 0.08 -0.03 -0.00 -0.00 0.00 0.48 -0.00 -0.00 -0.13 12 1 0.02 -0.01 -0.00 0.00 -0.00 -0.51 -0.00 -0.00 0.11 13 1 0.08 0.05 0.00 0.00 -0.00 0.51 -0.00 0.00 -0.13 14 1 -0.00 0.04 -0.00 -0.00 0.00 -0.28 0.00 -0.00 0.15 15 1 -0.18 -0.13 -0.00 -0.00 0.00 0.24 0.00 0.00 0.75 16 1 -0.42 -0.13 0.00 0.00 0.00 0.19 -0.00 -0.00 0.58 17 1 0.47 -0.20 0.04 -0.03 0.00 0.01 -0.08 0.01 0.02 18 1 0.47 -0.20 -0.04 0.03 -0.00 0.01 0.08 -0.01 0.02 19 1 -0.34 -0.11 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 22 23 24 A' A' A" Frequencies -- 1015.9115 1060.6603 1074.7936 Red. masses -- 5.9904 2.1714 1.5219 Frc consts -- 3.6426 1.4393 1.0358 IR Inten -- 0.0922 0.8109 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.15 2 6 -0.02 -0.00 0.00 0.02 0.01 0.00 0.00 -0.00 -0.15 3 6 -0.02 -0.01 0.00 0.03 0.00 -0.00 0.00 0.00 0.03 4 6 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.22 -0.33 0.00 -0.06 -0.05 0.00 -0.00 -0.00 0.00 6 6 0.02 0.10 -0.00 -0.00 0.18 0.00 0.00 0.00 -0.00 7 6 -0.34 -0.04 0.00 0.17 0.02 -0.00 0.00 -0.00 0.00 8 6 0.05 -0.09 -0.00 0.04 -0.18 -0.00 -0.00 -0.00 0.00 9 6 0.12 0.37 0.00 -0.07 0.04 0.00 0.00 0.00 -0.00 10 1 -0.02 0.44 -0.00 -0.38 0.17 -0.00 0.00 0.00 0.01 11 1 -0.01 -0.11 0.00 -0.28 -0.43 0.00 -0.00 -0.00 -0.00 12 1 -0.35 -0.04 -0.00 0.18 0.03 0.00 0.00 -0.00 -0.00 13 1 -0.06 0.11 0.00 -0.36 0.34 0.00 -0.00 0.00 0.01 14 1 0.14 -0.40 -0.00 -0.32 -0.24 0.00 -0.00 -0.00 -0.00 15 1 0.02 0.01 -0.00 0.06 0.02 -0.00 0.00 0.00 -0.08 16 1 -0.03 -0.01 -0.00 0.03 0.02 -0.00 0.00 0.00 0.30 17 1 0.06 -0.03 0.01 -0.05 0.02 -0.01 0.58 0.09 -0.18 18 1 0.06 -0.03 -0.01 -0.05 0.02 0.01 -0.58 -0.09 -0.18 19 1 -0.04 -0.01 0.00 0.04 0.01 0.00 0.00 0.00 -0.31 25 26 27 A' A' A' Frequencies -- 1107.6518 1135.6850 1192.6243 Red. masses -- 1.7715 1.9554 1.0982 Frc consts -- 1.2806 1.4859 0.9203 IR Inten -- 2.0243 1.9410 0.0992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.00 -0.12 0.11 -0.00 0.00 0.00 0.00 2 6 0.09 -0.05 -0.00 0.20 -0.07 0.00 -0.00 0.00 -0.00 3 6 0.00 0.03 0.00 -0.01 0.05 -0.00 0.00 -0.01 0.00 4 6 0.01 0.08 -0.00 -0.03 -0.00 0.00 -0.01 -0.01 -0.00 5 6 0.10 -0.05 0.00 -0.06 -0.01 -0.00 -0.01 -0.01 0.00 6 6 -0.05 -0.07 -0.00 0.03 0.04 0.00 0.05 -0.01 -0.00 7 6 -0.01 0.09 0.00 0.00 -0.04 -0.00 -0.01 0.06 -0.00 8 6 0.05 -0.05 -0.00 -0.02 0.01 0.00 -0.03 -0.03 -0.00 9 6 -0.08 -0.07 0.00 0.06 0.01 -0.00 0.00 -0.00 -0.00 10 1 -0.39 0.05 0.00 0.34 -0.11 0.00 0.15 -0.06 0.00 11 1 0.23 0.07 0.00 -0.09 -0.04 -0.00 -0.37 -0.28 0.00 12 1 -0.06 0.55 0.00 0.03 -0.29 0.00 -0.08 0.66 0.00 13 1 -0.30 0.02 0.00 0.13 0.00 -0.00 0.49 -0.20 0.00 14 1 0.36 0.13 0.00 -0.24 -0.14 0.00 -0.13 -0.10 0.00 15 1 -0.21 -0.09 -0.00 -0.27 -0.09 0.00 0.03 0.01 -0.00 16 1 -0.07 -0.13 0.00 0.17 -0.09 -0.00 0.02 0.01 0.00 17 1 0.03 -0.07 0.03 0.07 -0.14 0.06 0.00 -0.00 -0.00 18 1 0.03 -0.07 -0.03 0.07 -0.14 -0.06 0.00 -0.00 0.00 19 1 -0.30 -0.05 -0.00 -0.64 -0.11 0.00 0.00 0.00 -0.00 28 29 30 A' A' A' Frequencies -- 1217.3107 1244.2302 1324.6501 Red. masses -- 1.1461 2.2619 2.3370 Frc consts -- 1.0006 2.0631 2.4161 IR Inten -- 0.1826 0.5517 2.9951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.04 -0.01 -0.00 0.01 -0.08 0.00 2 6 -0.00 0.00 0.00 -0.05 -0.02 0.00 0.02 0.08 -0.00 3 6 0.01 -0.02 0.00 -0.09 0.07 -0.00 0.14 0.01 -0.00 4 6 -0.04 -0.01 -0.00 0.25 0.09 0.00 -0.15 0.17 0.00 5 6 0.05 0.04 0.00 0.03 -0.02 -0.00 -0.07 -0.08 -0.00 6 6 -0.04 0.03 -0.00 -0.05 -0.06 0.00 0.10 -0.02 -0.00 7 6 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.02 0.06 0.00 8 6 -0.03 -0.03 -0.00 -0.09 0.03 0.00 -0.04 -0.08 0.00 9 6 0.04 -0.01 0.00 0.09 -0.03 0.00 0.04 -0.04 -0.00 10 1 0.47 -0.19 -0.00 0.11 -0.03 -0.00 0.40 -0.20 -0.00 11 1 -0.36 -0.28 0.00 -0.39 -0.18 -0.00 0.26 0.13 -0.00 12 1 -0.02 0.03 -0.00 0.01 -0.05 -0.00 0.00 -0.07 -0.00 13 1 -0.39 0.18 0.00 -0.35 0.06 -0.00 -0.08 0.06 0.00 14 1 0.45 0.34 -0.00 -0.28 -0.26 -0.00 -0.08 -0.09 -0.00 15 1 0.10 0.03 0.00 -0.52 -0.16 0.00 -0.30 -0.23 0.00 16 1 0.06 0.04 -0.00 -0.30 -0.15 -0.00 -0.53 -0.20 -0.00 17 1 0.01 -0.01 0.00 0.02 0.01 -0.01 -0.13 0.11 -0.06 18 1 0.01 -0.01 -0.00 0.02 0.01 0.01 -0.13 0.11 0.06 19 1 -0.01 -0.00 0.00 0.10 0.01 -0.00 0.19 0.01 -0.00 31 32 33 A' A' A' Frequencies -- 1349.0771 1371.1781 1382.2865 Red. masses -- 1.3495 2.3791 1.3352 Frc consts -- 1.4471 2.6354 1.5032 IR Inten -- 0.4542 0.1269 1.5843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.00 0.03 -0.00 0.00 0.03 0.00 2 6 -0.05 0.06 0.00 -0.02 -0.03 0.00 -0.03 -0.10 0.00 3 6 0.00 -0.12 -0.00 -0.04 -0.01 -0.00 -0.04 0.02 -0.00 4 6 0.01 0.07 0.00 0.02 0.06 0.00 0.01 0.09 0.00 5 6 0.01 -0.01 -0.00 -0.14 -0.09 -0.00 0.01 0.01 -0.00 6 6 0.03 -0.02 0.00 0.09 -0.04 0.00 0.05 -0.03 0.00 7 6 -0.00 0.01 0.00 -0.02 0.18 0.00 0.00 -0.01 0.00 8 6 -0.03 -0.03 0.00 -0.10 -0.05 0.00 -0.05 -0.04 0.00 9 6 -0.01 -0.01 0.00 0.17 -0.05 0.00 -0.01 0.00 0.00 10 1 0.11 -0.06 -0.00 -0.50 0.23 -0.00 0.26 -0.11 -0.00 11 1 0.14 0.09 -0.00 -0.15 -0.09 -0.00 0.22 0.16 -0.00 12 1 -0.01 0.09 -0.00 0.04 -0.38 -0.00 -0.02 0.17 -0.00 13 1 -0.16 0.06 -0.00 0.13 -0.06 -0.00 -0.26 0.09 -0.00 14 1 -0.13 -0.12 -0.00 0.38 0.30 -0.00 -0.28 -0.20 -0.00 15 1 -0.26 -0.27 0.00 0.25 0.15 0.00 0.63 0.40 0.00 16 1 0.70 0.45 -0.00 0.20 0.07 -0.00 0.03 -0.07 -0.00 17 1 0.09 -0.02 -0.01 0.06 -0.05 0.02 0.08 -0.10 0.04 18 1 0.09 -0.02 0.01 0.06 -0.05 -0.02 0.08 -0.10 -0.04 19 1 -0.02 0.02 -0.00 -0.03 0.01 -0.00 -0.01 0.02 -0.00 34 35 36 A' A' A" Frequencies -- 1441.4116 1496.6885 1507.3781 Red. masses -- 1.2571 2.1329 1.0455 Frc consts -- 1.5388 2.8150 1.3996 IR Inten -- 4.4087 7.4473 5.9245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 -0.00 -0.01 -0.03 0.00 -0.00 0.00 -0.06 2 6 0.02 -0.01 -0.00 0.05 0.03 0.00 0.00 0.00 -0.02 3 6 0.01 0.01 0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.02 -0.15 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.09 0.05 -0.00 -0.00 0.00 -0.00 6 6 -0.01 0.01 0.00 0.15 0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.11 0.00 0.00 -0.00 0.00 8 6 0.01 0.00 -0.00 -0.13 -0.01 0.00 -0.00 0.00 0.00 9 6 -0.01 -0.00 0.00 0.10 0.05 0.00 0.00 0.00 -0.00 10 1 0.01 -0.01 -0.00 -0.17 0.18 -0.00 -0.00 0.00 -0.00 11 1 -0.02 -0.02 0.00 0.21 0.27 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.03 0.00 -0.08 0.57 -0.00 -0.00 0.00 -0.00 13 1 0.04 -0.02 0.00 -0.38 0.25 -0.00 -0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.05 0.18 -0.00 0.00 0.00 0.00 15 1 -0.03 0.00 -0.00 -0.14 -0.06 0.00 -0.00 -0.00 0.01 16 1 -0.05 -0.05 0.00 -0.11 -0.05 -0.00 -0.00 -0.00 0.04 17 1 0.53 -0.05 -0.25 0.05 0.16 -0.14 0.31 -0.37 0.05 18 1 0.53 -0.05 0.25 0.05 0.16 0.14 -0.31 0.37 0.05 19 1 0.48 0.24 0.00 -0.08 -0.04 -0.00 0.00 0.00 0.72 37 38 39 A' A' A' Frequencies -- 1522.0972 1547.3478 1635.7665 Red. masses -- 1.0843 2.2003 5.1390 Frc consts -- 1.4801 3.1038 8.1016 IR Inten -- 5.3346 11.7209 1.4113 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 2 6 0.00 -0.01 -0.00 -0.02 -0.02 -0.00 0.05 0.04 -0.00 3 6 -0.03 -0.02 -0.00 -0.03 0.02 -0.00 -0.04 -0.00 -0.00 4 6 0.00 0.03 0.00 0.15 -0.00 0.00 0.04 -0.26 0.00 5 6 0.02 -0.00 0.00 -0.07 -0.10 -0.00 0.09 0.19 -0.00 6 6 -0.02 -0.01 -0.00 -0.11 0.09 0.00 0.07 -0.19 -0.00 7 6 -0.00 0.02 0.00 0.10 -0.00 0.00 -0.04 0.36 0.00 8 6 0.02 0.00 0.00 -0.11 -0.12 0.00 -0.04 -0.21 0.00 9 6 -0.01 -0.01 0.00 -0.07 0.09 0.00 -0.11 0.16 0.00 10 1 0.02 -0.03 0.00 0.44 -0.10 -0.00 0.32 -0.01 -0.00 11 1 -0.04 -0.05 -0.00 0.42 0.26 -0.00 0.24 -0.02 -0.00 12 1 0.01 -0.09 -0.00 0.12 0.06 -0.00 0.06 -0.51 -0.00 13 1 0.03 -0.03 -0.00 0.42 -0.12 -0.00 -0.21 -0.10 -0.00 14 1 -0.04 -0.05 -0.00 0.41 0.24 -0.00 -0.31 -0.10 -0.00 15 1 0.13 0.06 0.00 -0.07 -0.01 0.00 -0.11 -0.05 0.00 16 1 0.03 0.00 0.00 0.00 -0.01 -0.00 -0.13 -0.05 -0.00 17 1 0.12 0.49 -0.35 0.02 0.03 -0.02 -0.02 -0.03 0.02 18 1 0.12 0.49 0.35 0.02 0.03 0.02 -0.02 -0.03 -0.02 19 1 -0.39 -0.20 0.00 -0.04 -0.02 0.00 0.06 0.03 0.00 40 41 42 A' A' A' Frequencies -- 1662.6893 1734.6221 3028.4808 Red. masses -- 5.4673 5.3658 1.0377 Frc consts -- 8.9053 9.5124 5.6078 IR Inten -- 6.7424 5.2822 49.6669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.05 0.03 -0.00 -0.05 -0.02 -0.00 2 6 -0.01 -0.00 -0.00 -0.31 -0.31 -0.00 -0.00 0.00 0.00 3 6 0.04 0.01 -0.00 0.30 0.31 -0.00 0.00 -0.00 -0.00 4 6 -0.21 -0.02 0.00 -0.05 -0.08 0.00 -0.00 -0.00 -0.00 5 6 0.28 0.11 -0.00 -0.03 0.02 -0.00 0.00 0.00 0.00 6 6 -0.28 0.04 0.00 0.04 -0.02 0.00 -0.00 -0.00 -0.00 7 6 0.14 0.00 0.00 -0.02 0.02 0.00 -0.00 -0.00 0.00 8 6 -0.27 -0.10 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 9 6 0.30 -0.04 0.00 -0.02 0.03 0.00 -0.00 -0.00 0.00 10 1 -0.35 0.23 -0.00 -0.03 0.04 -0.00 0.00 0.00 0.00 11 1 0.22 0.27 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.15 0.04 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 13 1 0.28 -0.20 -0.00 -0.05 0.02 -0.00 0.00 0.00 0.00 14 1 -0.26 -0.30 -0.00 -0.00 0.04 -0.00 -0.00 0.00 -0.00 15 1 -0.02 -0.02 0.00 -0.48 -0.07 0.00 -0.01 0.01 -0.00 16 1 0.03 0.02 -0.00 0.50 0.05 -0.00 0.01 -0.02 0.00 17 1 0.00 0.01 -0.01 0.15 0.08 -0.09 0.21 0.31 0.52 18 1 0.00 0.01 0.01 0.15 0.08 0.09 0.21 0.31 -0.52 19 1 -0.01 -0.00 0.00 -0.18 -0.07 0.00 0.15 -0.38 -0.00 43 44 45 A" A' A' Frequencies -- 3072.3368 3116.7214 3136.6658 Red. masses -- 1.0998 1.0990 1.0890 Frc consts -- 6.1166 6.2901 6.3124 IR Inten -- 26.0822 12.9193 15.1323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.01 -0.09 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.02 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.07 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 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 1 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.03 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.05 0.00 15 1 0.00 -0.00 -0.00 0.03 -0.05 -0.00 -0.47 0.85 -0.00 16 1 0.00 -0.00 0.00 0.09 -0.19 0.00 0.09 -0.18 0.00 17 1 0.25 0.35 0.56 0.10 0.11 0.22 -0.01 -0.00 -0.01 18 1 -0.25 -0.35 0.56 0.10 0.11 -0.22 -0.01 -0.00 0.01 19 1 -0.00 0.00 -0.02 -0.34 0.83 0.00 -0.01 0.02 0.00 46 47 48 A' A' A' Frequencies -- 3156.1527 3174.2619 3181.3784 Red. masses -- 1.0880 1.0858 1.0865 Frc consts -- 6.3853 6.4458 6.4790 IR Inten -- 31.7058 10.7458 0.3286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.03 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 3 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.04 -0.05 0.00 -0.02 0.03 0.00 6 6 -0.00 -0.00 0.00 0.02 0.04 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.03 -0.00 -0.00 8 6 0.00 -0.00 0.00 0.01 -0.02 -0.00 0.04 -0.05 -0.00 9 6 0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 0.03 -0.00 10 1 -0.05 -0.12 0.00 -0.04 -0.09 0.00 -0.14 -0.34 0.00 11 1 -0.02 0.03 0.00 -0.14 0.19 0.00 -0.42 0.57 0.00 12 1 0.00 0.00 0.00 0.28 0.03 0.00 0.41 0.05 0.00 13 1 0.00 0.01 0.00 -0.20 -0.47 0.00 -0.00 -0.00 0.00 14 1 0.03 -0.04 0.00 -0.45 0.62 0.00 0.25 -0.33 0.00 15 1 -0.09 0.17 -0.00 -0.03 0.05 -0.00 0.02 -0.03 -0.00 16 1 -0.43 0.84 0.00 -0.00 0.01 0.00 0.04 -0.08 0.00 17 1 0.03 0.03 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 0.03 0.03 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.07 0.17 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 49 50 51 A' A' A' Frequencies -- 3191.5162 3200.6170 3209.1475 Red. masses -- 1.0907 1.0930 1.0976 Frc consts -- 6.5456 6.5966 6.6601 IR Inten -- 18.5408 42.0867 19.9551 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 -0.01 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.02 -0.03 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 6 6 -0.02 -0.05 0.00 -0.02 -0.04 0.00 -0.01 -0.04 -0.00 7 6 0.04 0.01 -0.00 -0.03 -0.00 0.00 -0.06 -0.01 0.00 8 6 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.03 0.04 0.00 9 6 0.01 0.03 -0.00 -0.02 -0.06 0.00 0.02 0.03 0.00 10 1 -0.14 -0.35 -0.00 0.28 0.66 -0.00 -0.16 -0.38 -0.00 11 1 -0.19 0.26 -0.00 -0.18 0.24 -0.00 0.29 -0.39 -0.00 12 1 -0.48 -0.06 -0.00 0.34 0.04 -0.00 0.62 0.07 -0.00 13 1 0.23 0.53 -0.00 0.18 0.43 -0.00 0.16 0.38 -0.00 14 1 -0.25 0.33 -0.00 -0.11 0.15 -0.00 -0.09 0.12 -0.00 15 1 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 16 1 0.02 -0.05 -0.00 -0.04 0.08 -0.00 0.02 -0.03 -0.00 17 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 118.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 358.990790 2102.226358 2450.071639 X 0.962060 -0.272836 0.000000 Y 0.272836 0.962060 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24127 0.04120 0.03535 Rotational constants (GHZ): 5.02726 0.85849 0.73661 Zero-point vibrational energy 425085.0 (Joules/Mol) 101.59776 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.73 177.40 221.92 284.04 418.29 (Kelvin) 504.26 593.35 595.69 736.36 900.47 913.75 1012.51 1083.70 1199.45 1205.78 1228.73 1327.09 1383.14 1391.00 1422.76 1460.54 1461.67 1526.05 1546.39 1593.66 1634.00 1715.92 1751.44 1790.17 1905.88 1941.02 1972.82 1988.80 2073.87 2153.40 2168.78 2189.96 2226.29 2353.50 2392.24 2495.73 4357.31 4420.41 4484.27 4512.96 4541.00 4567.05 4577.29 4591.88 4604.97 4617.25 Zero-point correction= 0.161906 (Hartree/Particle) Thermal correction to Energy= 0.170273 Thermal correction to Enthalpy= 0.171218 Thermal correction to Gibbs Free Energy= 0.127805 Sum of electronic and zero-point Energies= -348.806135 Sum of electronic and thermal Energies= -348.797768 Sum of electronic and thermal Enthalpies= -348.796823 Sum of electronic and thermal Free Energies= -348.840236 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.848 31.358 91.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.213 Rotational 0.889 2.981 29.004 Vibrational 105.071 25.396 22.153 Vibration 1 0.593 1.985 6.204 Vibration 2 0.610 1.930 3.048 Vibration 3 0.620 1.898 2.619 Vibration 4 0.637 1.843 2.157 Vibration 5 0.687 1.691 1.470 Vibration 6 0.727 1.574 1.164 Vibration 7 0.776 1.443 0.918 Vibration 8 0.778 1.440 0.913 Vibration 9 0.867 1.224 0.629 Q Log10(Q) Ln(Q) Total Bot 0.163682D-58 -58.786000 -135.359767 Total V=0 0.484927D+16 15.685676 36.117605 Vib (Bot) 0.666768D-72 -72.176025 -166.191439 Vib (Bot) 1 0.833874D+01 0.921100 2.120912 Vib (Bot) 2 0.165609D+01 0.219083 0.504457 Vib (Bot) 3 0.131296D+01 0.118253 0.272287 Vib (Bot) 4 0.101100D+01 0.004750 0.010936 Vib (Bot) 5 0.657512D+00 -0.182096 -0.419292 Vib (Bot) 6 0.526262D+00 -0.278798 -0.641955 Vib (Bot) 7 0.428238D+00 -0.368315 -0.848076 Vib (Bot) 8 0.426034D+00 -0.370556 -0.853236 Vib (Bot) 9 0.317750D+00 -0.497915 -1.146491 Vib (V=0) 0.197538D+03 2.295651 5.285932 Vib (V=0) 1 0.885372D+01 0.947126 2.180837 Vib (V=0) 2 0.222992D+01 0.348289 0.801965 Vib (V=0) 3 0.190495D+01 0.279883 0.644454 Vib (V=0) 4 0.162788D+01 0.211622 0.487279 Vib (V=0) 5 0.132603D+01 0.122553 0.282188 Vib (V=0) 6 0.122591D+01 0.088460 0.203687 Vib (V=0) 7 0.115832D+01 0.063829 0.146972 Vib (V=0) 8 0.115689D+01 0.063292 0.145736 Vib (V=0) 9 0.109242D+01 0.038391 0.088398 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504323D+08 7.702709 17.736142 Rotational 0.486762D+06 5.687316 13.095530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004237 0.000000000 0.000073624 2 6 -0.000001077 0.000000000 0.000043301 3 6 -0.000009190 0.000000000 0.000003446 4 6 0.000010619 -0.000000000 0.000008312 5 6 -0.000001395 0.000000000 -0.000000158 6 6 0.000002163 -0.000000000 0.000006687 7 6 0.000001980 -0.000000000 -0.000002420 8 6 -0.000001009 -0.000000000 -0.000005508 9 6 -0.000018796 0.000000000 -0.000001204 10 1 0.000005020 -0.000000000 -0.000003596 11 1 0.000001387 -0.000000000 0.000001421 12 1 -0.000000869 0.000000000 0.000000622 13 1 0.000000287 -0.000000000 -0.000000985 14 1 -0.000000918 0.000000000 0.000003006 15 1 0.000010050 -0.000000000 -0.000004490 16 1 -0.000003158 0.000000000 0.000026879 17 1 -0.000029434 -0.000091677 -0.000043679 18 1 -0.000029434 0.000091677 -0.000043679 19 1 0.000068011 -0.000000000 -0.000061580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091677 RMS 0.000026399 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103365 RMS 0.000022254 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 --- 0.00042 0.00235 0.01620 0.01705 0.01768 Eigenvalues --- 0.01797 0.02277 0.02316 0.02429 0.02538 Eigenvalues --- 0.02665 0.02711 0.02830 0.02916 0.05928 Eigenvalues --- 0.06053 0.11048 0.11262 0.11792 0.12139 Eigenvalues --- 0.12498 0.12552 0.12983 0.13242 0.14697 Eigenvalues --- 0.14742 0.17326 0.18580 0.19364 0.19466 Eigenvalues --- 0.20049 0.22917 0.29763 0.31990 0.32880 Eigenvalues --- 0.33632 0.33890 0.34710 0.35010 0.35508 Eigenvalues --- 0.35692 0.35936 0.35999 0.36189 0.36926 Eigenvalues --- 0.41891 0.42716 0.46737 0.47211 0.51275 Eigenvalues --- 0.61406 Angle between quadratic step and forces= 27.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026005 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.15D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83471 0.00008 0.00000 0.00017 0.00017 2.83488 R2 2.07634 0.00010 0.00000 0.00030 0.00030 2.07664 R3 2.07634 0.00010 0.00000 0.00030 0.00030 2.07664 R4 2.06944 0.00009 0.00000 0.00026 0.00026 2.06970 R5 2.53477 0.00000 0.00000 0.00000 0.00000 2.53478 R6 2.05993 0.00001 0.00000 0.00003 0.00003 2.05996 R7 2.78033 0.00001 0.00000 0.00005 0.00005 2.78037 R8 2.06212 0.00001 0.00000 0.00003 0.00003 2.06215 R9 2.65715 0.00000 0.00000 -0.00001 -0.00001 2.65714 R10 2.66054 0.00000 0.00000 0.00002 0.00002 2.66057 R11 2.63461 0.00000 0.00000 0.00001 0.00001 2.63463 R12 2.05575 -0.00000 0.00000 -0.00001 -0.00001 2.05575 R13 2.63598 -0.00000 0.00000 -0.00001 -0.00001 2.63597 R14 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R15 2.64232 0.00000 0.00000 0.00001 0.00001 2.64233 R16 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R17 2.62978 -0.00000 0.00000 -0.00001 -0.00001 2.62976 R18 2.05431 -0.00000 0.00000 -0.00000 -0.00000 2.05431 R19 2.05268 -0.00000 0.00000 -0.00002 -0.00002 2.05267 A1 1.94202 0.00000 0.00000 0.00005 0.00005 1.94207 A2 1.94202 0.00000 0.00000 0.00005 0.00005 1.94207 A3 1.94758 0.00004 0.00000 0.00021 0.00021 1.94780 A4 1.85729 0.00001 0.00000 0.00014 0.00014 1.85744 A5 1.88563 -0.00003 0.00000 -0.00024 -0.00024 1.88539 A6 1.88563 -0.00003 0.00000 -0.00024 -0.00024 1.88539 A7 2.17308 0.00002 0.00000 0.00014 0.00014 2.17322 A8 2.01866 0.00001 0.00000 0.00006 0.00006 2.01872 A9 2.09145 -0.00004 0.00000 -0.00020 -0.00020 2.09125 A10 2.23065 -0.00003 0.00000 -0.00016 -0.00016 2.23048 A11 2.05383 0.00002 0.00000 0.00010 0.00010 2.05393 A12 1.99871 0.00002 0.00000 0.00007 0.00007 1.99877 A13 2.07293 0.00002 0.00000 0.00007 0.00007 2.07301 A14 2.15556 -0.00003 0.00000 -0.00009 -0.00009 2.15548 A15 2.05469 0.00000 0.00000 0.00001 0.00001 2.05470 A16 2.11853 -0.00000 0.00000 0.00000 0.00000 2.11853 A17 2.07670 0.00000 0.00000 0.00001 0.00001 2.07672 A18 2.08795 -0.00000 0.00000 -0.00001 -0.00001 2.08794 A19 2.09593 -0.00000 0.00000 -0.00001 -0.00001 2.09592 A20 2.08972 0.00000 0.00000 -0.00001 -0.00001 2.08971 A21 2.09753 0.00000 0.00000 0.00002 0.00002 2.09755 A22 2.08282 0.00000 0.00000 0.00001 0.00001 2.08283 A23 2.10109 -0.00000 0.00000 0.00001 0.00001 2.10109 A24 2.09928 -0.00000 0.00000 -0.00002 -0.00002 2.09927 A25 2.10284 0.00000 0.00000 0.00001 0.00001 2.10285 A26 2.09385 -0.00000 0.00000 -0.00003 -0.00003 2.09382 A27 2.08650 0.00000 0.00000 0.00002 0.00002 2.08652 A28 2.11156 -0.00000 0.00000 -0.00002 -0.00002 2.11154 A29 2.09210 -0.00000 0.00000 -0.00001 -0.00001 2.09209 A30 2.07952 0.00001 0.00000 0.00003 0.00003 2.07956 D1 2.10761 -0.00001 0.00000 -0.00012 -0.00012 2.10748 D2 -1.03399 -0.00001 0.00000 -0.00012 -0.00012 -1.03411 D3 -2.10761 0.00001 0.00000 0.00012 0.00012 -2.10748 D4 1.03399 0.00001 0.00000 0.00012 0.00012 1.03411 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000992 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-7.431189D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5001 -DE/DX = 0.0001 ! ! R2 R(1,17) 1.0988 -DE/DX = 0.0001 ! ! R3 R(1,18) 1.0988 -DE/DX = 0.0001 ! ! R4 R(1,19) 1.0951 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3413 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0901 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4713 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0912 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4061 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4079 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3942 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0879 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3949 -DE/DX = 0.0 ! ! R14 R(6,13) 1.087 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3983 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3916 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0871 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.2695 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.2695 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.5883 -DE/DX = 0.0 ! ! A4 A(17,1,18) 106.4151 -DE/DX = 0.0 ! ! A5 A(17,1,19) 108.0389 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.0389 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.5083 -DE/DX = 0.0 ! ! A8 A(1,2,16) 115.6605 -DE/DX = 0.0 ! ! A9 A(3,2,16) 119.8311 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.8066 -DE/DX = 0.0 ! ! A11 A(2,3,15) 117.676 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.5174 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.7704 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.5047 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.725 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3826 -DE/DX = 0.0 ! ! A17 A(4,5,14) 118.9863 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.631 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0882 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7322 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.1796 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3367 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.3833 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.28 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4838 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.9686 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.5476 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.9837 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.8684 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.1478 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 120.7569 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -59.2431 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -120.7569 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 59.2431 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.162572D+00 0.413218D+00 0.137835D+01 x -0.852270D-01 -0.216625D+00 -0.722585D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.138442D+00 -0.351884D+00 -0.117376D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.962212D+02 0.142585D+02 0.158647D+02 aniso 0.102713D+03 0.152204D+02 0.169350D+02 xx 0.102096D+03 0.151290D+02 0.168333D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.376158D+02 0.557408D+01 0.620200D+01 zx 0.197939D+02 0.293315D+01 0.326357D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.148952D+03 0.220724D+02 0.245589D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.00000000 6 -1.48606837 -0.00000001 -2.41395248 6 -0.46015747 -0.00000001 -4.73183325 6 -1.77908479 -0.00000001 -7.17941368 6 -0.33536845 -0.00000001 -9.41014231 6 -1.47816712 -0.00000001 -11.78400145 6 -4.10644020 -0.00000002 -11.98538449 6 -5.57321456 -0.00000002 -9.78756562 6 -4.42873935 -0.00000002 -7.41988809 1 -5.60770040 -0.00000002 -5.73954366 1 -7.62312358 -0.00000002 -9.92191029 1 -5.00665559 -0.00000002 -13.83095416 1 -0.31291160 -0.00000001 -13.47558841 1 1.71556437 0.00000000 -9.26944648 1 1.59742914 -0.00000000 -4.86855029 1 -3.53487854 -0.00000001 -2.20018288 1 -0.44777360 1.66275158 1.16014264 1 -0.44777359 -1.66275159 1.16014264 1 2.03781485 0.00000000 -0.36037784 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.162572D+00 0.413218D+00 0.137835D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.162572D+00 0.413218D+00 0.137835D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.962212D+02 0.142585D+02 0.158647D+02 aniso 0.102713D+03 0.152204D+02 0.169350D+02 xx 0.973002D+02 0.144184D+02 0.160426D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.376158D+02 0.557408D+01 0.620200D+01 zx 0.120039D+02 0.177879D+01 0.197917D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.153748D+03 0.227831D+02 0.253496D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C9H10\BESSELMAN\21-Oct-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C9H10 trans 1-propenylbenzene Cs\\0,1\C,0.,0.0000000024,0.\C,0.,0.0 000000034,1.500062531\C,1.1053253342,0.0000000013,2.2599685735\C,1.189 9733026,0.0000000021,3.7288172964\C,2.4593975515,-0.0000000006,4.33354 38713\C,2.6029631789,0.,5.7203105294\C,1.4744472372,0.0000000034,6.540 1854064\C,0.2037620182,0.0000000061,5.9566856758\C,0.0626667691,0.0000 000055,4.5722395512\H,-0.9347649388,0.0000000076,4.1420860891\H,-0.682 7223379,0.0000000087,6.5859034327\H,1.5807725364,0.0000000039,7.621591 6347\H,3.5973376008,-0.0000000021,6.1593323632\H,3.3445813502,-0.00000 00032,3.7011800635\H,2.0704663384,-0.0000000015,1.750769894\H,-0.98256 16917,0.0000000062,1.9721041652\H,-0.5236231905,-0.8798902449,-0.39857 72928\H,-0.5236231861,0.8798902516,-0.3985772941\H,1.0182783373,-0.000 0000004,-0.4029250537\\Version=ES64L-G16RevC.01\State=1-A'\HF=-348.968 041\RMSD=6.299e-09\RMSF=2.640e-05\ZeroPoint=0.1619063\Thermal=0.170273 4\ETot=-348.7977676\HTot=-348.7968235\GTot=-348.8402364\Dipole=-0.0852 27,0.,-0.1384418\DipoleDeriv=0.0524425,0.,-0.1222456,0.,0.1437696,0.,0 .0082034,0.,0.0495286,0.1187288,0.,0.0390698,0.,-0.1741301,0.,0.02946, 0.,0.1867271,0.0616142,0.,-0.2713688,0.,-0.1418537,0.,-0.0415825,0.,0. 0994476,-0.0558699,0.,0.1428284,0.,0.0841054,0.,0.119379,0.,0.3065559, 0.0436787,0.,-0.1328125,0.,-0.1411501,0.,-0.1380427,0.,-0.130137,0.145 2703,0.,0.1349963,0.,-0.1076621,0.,0.0850409,0.,0.030232,-0.0732294,0. ,0.0407301,0.,-0.1188838,0.,-0.014178,0.,0.0061944,0.0847341,0.,-0.162 3479,0.,-0.1075659,0.,-0.0839532,0.,0.0279612,0.0524889,0.,0.0657738,0 .,-0.1288344,0.,0.0270087,0.,-0.1606,-0.0736243,0.,-0.0603637,0.,0.104 3898,0.,-0.0788839,0.,0.0411242,-0.0617247,0.,0.1039306,0.,0.1097183,0 .,0.0786134,0.,-0.0208298,0.0582707,0.,-0.0177673,0.,0.1133885,0.,-0.0 211683,0.,-0.1327176,-0.1014029,0.,-0.0874888,0.,0.1104094,0.,-0.06931 77,0.,0.0175854,-0.0447804,0.,0.0805977,0.,0.1085821,0.,0.1053247,0.,- 0.0100806,-0.08575,0.,0.0988632,0.,0.0990236,0.,0.0444293,0.,-0.038626 ,-0.0752734,0.,0.0767738,0.,0.1087473,0.,0.0838254,0.,-0.0363247,0.030 0538,-0.0886662,-0.0228862,-0.0952937,-0.0642837,-0.1036182,-0.0734678 ,-0.0475126,-0.1085535,0.0300538,0.0886662,-0.0228862,0.0952937,-0.064 2837,0.1036182,-0.0734678,0.0475126,-0.1085535,-0.1056808,0.,0.1166033 ,0.,0.0665136,0.,0.0127773,0.,-0.0189338\Polar=102.095842,-0.0000001,3 7.6157701,19.7939089,0.,148.9521205\Quadrupole=2.1180039,-4.836701,2.7 186971,0.,0.5333605,0.\PG=CS [SG(C9H8),X(H2)]\NImag=0\\0.58488095,0.,0 .53336529,-0.00903041,0.,0.49636215,-0.08987999,0.,0.00438682,0.789685 10,0.,-0.06969253,0.,0.,0.14403214,0.01025075,0.,-0.22645471,0.1016554 1,0.,0.63639529,0.00136874,0.,-0.00754836,-0.40349004,0.,-0.19086794,0 .79398699,0.,0.00623460,0.,0.,-0.05217070,0.,0.,0.13078926,-0.03055450 ,0.,-0.02552716,-0.17861628,0.,-0.23329467,0.09810521,0.,0.64800576,-0 .00348574,0.,0.00028385,0.00431962,0.,-0.03154239,-0.10396384,0.,-0.00 900879,0.66997748,0.,0.01256690,0.,0.,0.00318356,0.,0.,-0.06309323,0., 0.,0.15981293,0.00105979,0.,0.00425138,-0.02179578,0.,-0.03120323,0.01 602130,0.,-0.23171999,-0.00763253,0.,0.65023146,0.00026970,0.,-0.00065 517,0.00336607,0.,0.00666890,-0.00452531,0.,-0.01727501,-0.28323743,0. ,-0.09789105,0.69625155,0.,0.00006678,0.,0.,0.00158485,0.,0.,0.0053085 2,0.,0.,-0.06716013,0.,0.,0.13217378,-0.00166394,0.,-0.00068674,0.0047 7689,0.,-0.00123264,-0.04001458,0.,-0.02834677,-0.03785955,0.,-0.15385 488,-0.03217224,0.,0.71252905,-0.00019375,0.,-0.00019241,0.00072484,0. ,-0.00093295,-0.00572630,0.,-0.00110808,0.02366623,0.,-0.03192001,-0.1 3197838,0.,-0.05664935,0.73479978,0.,-0.00098630,0.,0.,0.00039407,0.,0 .,0.00660238,0.,0.,0.00685322,0.,0.,-0.05916372,0.,0.,0.12976748,0.000 24785,0.,0.00040009,-0.00105337,0.,-0.00280995,0.00061299,0.,0.0049522 0,-0.07930808,0.,-0.01755584,0.00995473,0.,-0.34151257,0.02409911,0.,0 .68627522,0.00004783,0.,0.00007440,0.00113745,0.,-0.00105918,-0.001248 78,0.,-0.00171370,-0.06700766,0.,0.00848321,0.04271771,0.,0.07160942,- 0.26988616,0.,0.06789087,0.66915505,0.,0.00018804,0.,0.,-0.00015817,0. ,0.,-0.00058070,0.,0.,-0.00746522,0.,0.,0.00758225,0.,0.,-0.05947352,0 .,0.,0.12739168,-0.00024163,0.,-0.00010423,0.00136300,0.,0.00094477,-0 .00215319,0.,-0.00312247,0.00722245,0.,0.00266178,0.02131075,0.,-0.038 32121,0.13543358,0.,-0.20295119,0.00419971,0.,0.74629332,0.00034842,0. ,0.00024975,-0.00211294,0.,-0.00066859,-0.00478276,0.,0.00449835,0.044 58385,0.,0.01880432,-0.02311243,0.,-0.03163389,-0.05720990,0.,0.036837 50,-0.29967820,0.,-0.11181322,0.71717478,0.,-0.00013640,0.,0.,-0.00032 660,0.,0.,0.00580425,0.,0.,0.00611799,0.,0.,-0.00785725,0.,0.,0.007750 61,0.,0.,-0.05954375,0.,0.,0.12937195,-0.00001786,0.,0.00011200,-0.002 82773,0.,-0.00015148,0.00456569,0.,0.00740757,0.06738722,0.,-0.0405093 8,-0.02846194,0.,-0.04526464,-0.01252223,0.,0.06375313,-0.04411349,0., -0.16465660,-0.03196112,0.,0.70178999,-0.00096438,0.,0.00047207,-0.002 11090,0.,-0.00381831,0.01185253,0.,0.01228849,-0.24893431,0.,0.1104345 5,-0.05267682,0.,-0.00967169,-0.01212503,0.,0.02296252,0.02227032,0.,- 0.03306947,-0.13129964,0.,-0.05605880,0.71081273,0.,-0.00040016,0.,0., 0.00075870,0.,0.,0.00400802,0.,0.,-0.06690770,0.,0.,0.00873055,0.,0.,- 0.00706161,0.,0.,0.00707199,0.,0.,-0.05698311,0.,0.,0.12985339,0.00003 511,0.,-0.00047191,0.00684590,0.,0.00230374,0.02285326,0.,-0.03359900, 0.05795357,0.,-0.17963744,0.03094747,0.,0.05929192,0.02472598,0.,-0.05 498889,-0.08251745,0.,-0.01718224,0.01156216,0.,-0.34942866,0.03721799 ,0.,0.69769505,0.00075754,0.,0.00006144,-0.00058280,0.,-0.00020840,0.0 0019781,0.,-0.00191725,-0.02004105,0.,-0.01216640,-0.00211911,0.,0.004 55415,0.00029437,0.,0.00067162,0.00179946,0.,-0.00030366,0.00024739,0. ,0.00073937,-0.29412120,0.,-0.10054042,0.31247375,0.,-0.00010886,0.,0. ,0.00004329,0.,0.,-0.00345543,0.,0.,0.00283019,0.,0.,0.00605929,0.,0., -0.00024240,0.,0.,0.00755588,0.,0.,0.00266917,0.,0.,-0.03556051,0.,0., 0.02387799,-0.00025993,0.,-0.00011012,0.00133752,0.,-0.00094627,-0.001 09570,0.,0.00004288,0.01684985,0.,0.01300408,0.00292953,0.,-0.00228054 ,0.00073518,0.,-0.00079608,0.00106939,0.,-0.00570436,-0.03152565,0.,-0 .00861925,-0.09953338,0.,-0.10303910,0.11009186,0.,0.10929314,0.000026 06,0.,-0.00001913,-0.00003674,0.,0.00004408,0.00024202,0.,-0.00015661, 0.00125297,0.,-0.00131465,0.00012677,0.,-0.00101325,-0.00376108,0.,-0. 00412821,-0.01867615,0.,0.01957096,-0.24497689,0.,0.13066425,0.0061747 8,0.,-0.00369752,0.00100887,0.,0.00032128,0.25866995,0.,-0.00000973,0. ,0.,0.00003510,0.,0.,0.00032206,0.,0.,0.00773685,0.,0.,-0.00013354,0., 0.,0.00661360,0.,0.,0.00232900,0.,0.,-0.03561843,0.,0.,0.00208724,0.,0 .,-0.00411099,0.,0.,0.02553448,-0.00008201,0.,0.00000983,0.00009127,0. ,-0.00000273,0.00155399,0.,0.00001432,-0.00254258,0.,-0.00515710,-0.00 098744,0.,-0.00062882,-0.00274314,0.,-0.00054826,-0.01217913,0.,0.0117 9013,0.13050671,0.,-0.15294763,0.02793735,0.,-0.01402912,-0.00024964,0 .,0.00109602,-0.14119142,0.,0.15958966,0.00005197,0.,0.00001080,-0.000 05192,0.,-0.00002031,0.00014790,0.,-0.00000536,-0.00130645,0.,0.000215 62,-0.00421846,0.,0.00234263,0.00752231,0.,0.02714504,-0.06338994,0.,- 0.02715913,0.00232781,0.,-0.03039339,-0.00513198,0.,-0.00124524,-0.000 11022,0.,-0.00157667,0.00105652,0.,0.00051385,0.06177544,0.,-0.0000422 6,0.,0.,0.00006842,0.,0.,-0.00110765,0.,0.,-0.00059535,0.,0.,0.0071455 3,0.,0.,0.00215700,0.,0.,-0.03434422,0.,0.,0.00198922,0.,0.,0.00673921 ,0.,0.,0.00021625,0.,0.,-0.00365959,0.,0.,0.02473810,-0.00000248,0.,0. 00002351,-0.00007266,0.,-0.00001620,-0.00001143,0.,0.00007289,0.000192 91,0.,0.00064461,0.00369367,0.,0.00016737,-0.00465984,0.,-0.01424883,- 0.02714933,0.,-0.33625942,0.00141952,0.,-0.00905259,-0.00259954,0.,0.0 0113318,0.00009771,0.,-0.00056371,-0.00030530,0.,0.00085618,0.02934456 ,0.,0.35723122,-0.00005205,0.,0.00002332,0.00006309,0.,-0.00005118,-0. 00023777,0.,0.00017791,0.00187045,0.,-0.00012375,0.00058872,0.,0.00070 118,-0.29263638,0.,-0.10237438,-0.01890323,0.,-0.01335710,-0.00225254, 0.,0.00449403,0.00044785,0.,0.00075859,-0.00002376,0.,-0.00012609,-0.0 0110903,0.,-0.00072051,0.00102563,0.,0.00026473,0.31025820,0.,-0.00000 343,0.,0.,-0.00012682,0.,0.,0.00037162,0.,0.,0.00728327,0.,0.,0.002078 09,0.,0.,-0.03553285,0.,0.,0.00244718,0.,0.,0.00696956,0.,0.,-0.000172 28,0.,0.,-0.00130918,0.,0.,0.00035994,0.,0.,-0.00387091,0.,0.,0.025444 87,-0.00014338,0.,0.00001479,0.00019228,0.,-0.00052475,-0.00167971,0., 0.00012046,0.00133152,0.,-0.00543790,-0.03108488,0.,-0.00805196,-0.102 39083,0.,-0.10581127,0.01836163,0.,0.01213183,0.00311128,0.,-0.0020115 7,0.00074130,0.,-0.00098295,-0.00013148,0.,0.00014871,0.00104522,0.,0. 00050003,-0.00054204,0.,0.00091796,0.11078025,0.,0.10805968,-0.0000353 6,0.,0.00000891,0.00041346,0.,-0.00064322,0.00039928,0.,0.00296623,-0. 01989472,0.,0.01885240,-0.24217646,0.,0.12882637,0.00623211,0.,-0.0037 8736,0.00146648,0.,-0.00115732,-0.00003399,0.,-0.00102574,-0.00387512, 0.,-0.00408935,-0.00115497,0.,0.00109526,0.00002077,0.,0.00013828,0.00 018575,0.,-0.00025936,0.00091446,0.,0.00038137,0.25678215,0.,0.0002466 6,0.,0.,-0.00003107,0.,0.,-0.00413427,0.,0.,0.00317068,0.,0.,-0.035219 65,0.,0.,0.00228812,0.,0.,0.00699320,0.,0.,-0.00011553,0.,0.,0.0056152 9,0.,0.,0.00057165,0.,0.,-0.00121112,0.,0.,0.00036529,0.,0.,-0.0038878 5,0.,0.,0.02493404,0.00006425,0.,-0.00002569,0.00013027,0.,0.00019955, -0.00212101,0.,0.00086905,-0.01063910,0.,0.00970952,0.12962588,0.,-0.1 5209987,0.02812665,0.,-0.01397720,-0.00260352,0.,-0.00522473,-0.000841 27,0.,-0.00046127,-0.00258139,0.,-0.00063856,-0.00072504,0.,0.00041863 ,0.00015643,0.,0.00007763,0.00144984,0.,-0.00084432,-0.00033212,0.,0.0 0105532,-0.13984518,0.,0.16093947,0.00100135,0.,0.00219431,-0.02546306 ,0.,0.01365200,-0.26375359,0.,0.11042226,0.00102694,0.,-0.00179826,0.0 0080086,0.,-0.00217699,0.00023408,0.,0.00028434,0.00016965,0.,-0.00007 287,-0.00005400,0.,-0.00023008,0.00058666,0.,-0.00073837,0.00008110,0. ,-0.00008616,0.00001259,0.,0.00002969,0.00003902,0.,0.00001788,0.00002 672,0.,0.00005013,0.00047444,0.,0.00012313,0.28662062,0.,-0.00752929,0 .,0.,0.00561396,0.,0.,-0.03972006,0.,0.,0.00285015,0.,0.,-0.00122898,0 .,0.,-0.00005589,0.,0.,0.00009387,0.,0.,0.00021678,0.,0.,0.00218531,0. ,0.,-0.00008924,0.,0.,-0.00028789,0.,0.,0.00002318,0.,0.,-0.00004907,0 .,0.,0.00031418,0.,0.,0.02614861,-0.00222979,0.,0.00153967,-0.01648850 ,0.,0.00944162,0.11035139,0.,-0.11546125,0.02830976,0.,-0.01480798,0.0 0277414,0.,0.00093339,-0.00034850,0.,-0.00011805,-0.00029994,0.,0.0001 7471,0.00178110,0.,-0.00002210,-0.00307281,0.,-0.00526498,0.00014705,0 .,0.00019986,-0.00003848,0.,-0.00051609,-0.00009503,0.,0.00000503,-0.0 0003332,0.,-0.00003885,-0.00151763,0.,-0.00010960,-0.11669959,0.,0.125 57093,0.00199548,0.,-0.00153761,-0.27531300,0.,0.10324612,-0.02371934, 0.,0.01379525,0.00076882,0.,0.00198088,-0.00026723,0.,-0.00031106,0.00 010539,0.,0.00013731,0.00007369,0.,0.00003383,0.00069923,0.,-0.0001539 1,-0.00073971,0.,0.00009745,0.00134117,0.,-0.00026049,-0.00001968,0.,- 0.00005737,0.00007985,0.,0.00003010,0.00000668,0.,-0.00002151,0.000262 12,0.,-0.00000091,-0.00301914,0.,-0.00312236,0.29608859,0.,0.00244889, 0.,0.,-0.04054463,0.,0.,0.00591235,0.,0.,-0.00623945,0.,0.,-0.00005956 ,0.,0.,0.00000799,0.,0.,-0.00008003,0.,0.,-0.00041105,0.,0.,0.00002409 ,0.,0.,0.00114054,0.,0.,0.00001692,0.,0.,0.00019514,0.,0.,0.00001095,0 .,0.,0.00011642,0.,0.,0.01113634,0.,0.,0.02377930,0.02913904,0.,-0.011 55161,0.10590564,0.,-0.10893157,-0.01610886,0.,0.01305656,0.00085557,0 .,-0.00028769,-0.00001100,0.,0.00005505,0.00019292,0.,0.00004464,0.000 01393,0.,-0.00006945,0.00007625,0.,0.00000535,-0.00126146,0.,-0.000982 52,-0.00003872,0.,-0.00226090,-0.00001462,0.,-0.00001585,0.00002901,0. ,-0.00000012,0.00000738,0.,0.00002145,0.00014435,0.,0.00004882,-0.0032 3913,0.,-0.00154878,-0.11433088,0.,0.11663757,-0.10737167,-0.09923811, -0.03872873,-0.00063106,0.00180888,-0.00318541,0.00103218,-0.00032729, 0.00005583,0.00000979,0.00040017,-0.00061817,0.00012661,0.00001386,0.0 0010799,-0.00003025,0.00000525,-0.00009510,-0.00002287,0.00000523,0.00 006971,0.00002692,-0.00006654,-0.00003231,-0.00004471,0.00004107,0.000 01153,-0.00003383,0.00001876,0.00002586,-0.00000118,-0.00000470,-0.000 00936,-0.00000366,0.00000548,-0.00000604,-0.00000099,-0.00000467,-0.00 000926,0.00000402,-0.00001482,0.00001340,0.00028774,-0.00066937,0.0000 1991,0.00026864,0.00008488,-0.00040287,0.11180091,-0.09955920,-0.21306 028,-0.07195888,0.00137649,0.00400791,-0.00034335,0.00099891,-0.000221 18,0.00072985,0.00001195,-0.00036535,-0.00004305,0.00008506,0.00004825 ,-0.00000330,0.00004430,0.00003209,-0.00001622,-0.00000162,-0.00000444 ,-0.00003493,-0.00003984,0.00001899,-0.00000938,-0.00010882,0.00001349 ,-0.00001156,-0.00000027,-0.00002286,0.00002133,0.00001022,-0.00000203 ,-0.00001687,-0.00000042,-0.00000205,-0.00001131,-0.00001004,-0.000006 90,-0.00001000,0.00000738,-0.00001323,0.00000986,0.00005525,0.00008150 ,0.00002536,0.00007405,0.00028948,-0.00062578,0.10958111,0.23137536,-0 .04127956,-0.07468008,-0.07737541,-0.01988052,-0.02651437,-0.01531465, 0.00268869,-0.00047463,-0.00279321,-0.00077981,0.00240305,-0.00030797, 0.00029216,0.00009894,-0.00034396,0.00006390,-0.00023431,-0.00004543,- 0.00003120,0.00004447,-0.00016229,-0.00007666,-0.00002563,-0.00000157, -0.00035176,-0.00004665,-0.00008711,0.00008407,-0.00003637,0.00001804, 0.00003232,-0.00000669,-0.00005386,0.00000276,-0.00000422,-0.00002834, -0.00003954,-0.00000663,-0.00005775,-0.00001509,0.00005445,0.00004051, -0.00009556,-0.00106650,-0.00001070,0.00061003,0.00090908,0.00095591,0 .04778758,0.07982347,0.08703809,-0.10737167,0.09923811,-0.03872873,-0. 00063106,-0.00180888,-0.00318541,0.00103218,0.00032729,0.00005583,0.00 000979,-0.00040017,-0.00061817,0.00012661,-0.00001386,0.00010799,-0.00 003025,-0.00000525,-0.00009510,-0.00002287,-0.00000523,0.00006971,0.00 002692,0.00006654,-0.00003231,-0.00004471,-0.00004107,0.00001153,-0.00 003383,-0.00001876,0.00002586,-0.00000118,0.00000470,-0.00000936,-0.00 000366,-0.00000548,-0.00000604,-0.00000099,0.00000467,-0.00000926,0.00 000402,0.00001482,0.00001340,0.00028774,0.00066937,0.00001991,0.000268 64,-0.00008488,-0.00040287,0.00790964,-0.01351760,0.00624971,0.1118009 1,0.09955920,-0.21306028,0.07195888,-0.00137649,0.00400791,0.00034335, -0.00099891,-0.00022118,-0.00072985,-0.00001195,-0.00036535,0.00004305 ,-0.00008506,0.00004825,0.00000330,-0.00004430,0.00003209,0.00001622,0 .00000162,-0.00000444,0.00003493,0.00003984,0.00001899,0.00000938,0.00 010882,0.00001349,0.00001156,0.00000027,-0.00002286,-0.00002133,-0.000 01022,-0.00000203,0.00001687,0.00000042,-0.00000205,0.00001131,0.00001 004,-0.00000690,0.00001000,-0.00000738,-0.00001323,-0.00000986,-0.0000 5525,0.00008150,-0.00002536,-0.00007405,0.00028948,0.00062578,0.013517 60,-0.02339276,0.00907495,-0.10958111,0.23137536,-0.04127956,0.0746800 8,-0.07737541,-0.01988052,0.02651437,-0.01531465,0.00268869,0.00047463 ,-0.00279321,-0.00077981,-0.00240305,-0.00030797,0.00029216,-0.0000989 4,-0.00034396,0.00006390,0.00023431,-0.00004543,-0.00003120,-0.0000444 7,-0.00016229,-0.00007666,0.00002563,-0.00000157,-0.00035176,0.0000466 5,-0.00008711,0.00008407,0.00003637,0.00001804,0.00003232,0.00000669,- 0.00005386,0.00000276,0.00000422,-0.00002834,-0.00003954,0.00000663,-0 .00005775,-0.00001509,-0.00005445,0.00004051,-0.00009556,0.00106650,-0 .00001070,0.00061003,-0.00090908,0.00095591,0.00624971,-0.00907495,0.0 0440703,0.04778758,-0.07982347,0.08703809,-0.28139342,0.,0.08867488,0. 00059389,0.,0.00066602,0.00118811,0.,-0.00200977,0.00038527,0.,0.00002 669,-0.00006297,0.,0.00013992,-0.00000163,0.,-0.00000228,-0.00000178,0 .,0.00005388,0.00007797,0.,-0.00001966,-0.00007636,0.,-0.00019217,0.00 001929,0.,-0.00001752,-0.00000936,0.,0.00000080,0.00000410,0.,0.000010 93,0.00001493,0.,0.00001736,0.00001157,0.,-0.00001371,0.00064026,0.,0. 00054270,0.00111979,0.,-0.00055367,-0.01332622,0.00099308,0.00473848,- 0.01332622,-0.00099308,0.00473848,0.30414278,0.,-0.05008762,0.,0.,-0.0 0067936,0.,0.,-0.00064867,0.,0.,-0.00021396,0.,0.,-0.00000330,0.,0.,0. 00001764,0.,0.,0.00000140,0.,0.,0.00006462,0.,0.,-0.00001540,0.,0.,-0. 00004193,0.,0.,0.00000016,0.,0.,-0.00001326,0.,0.,0.00000069,0.,0.,0.0 0001043,0.,0.,0.00021505,0.,0.,0.00196682,0.,-0.02515680,0.00122401,0. 01068769,0.02515680,0.00122401,-0.01068769,0.,0.04697869,0.08598825,0. ,-0.08303042,0.03393038,0.,-0.01308748,0.00215957,0.,0.00211605,-0.000 29404,0.,0.00028453,0.00004931,0.,-0.00000822,0.00002610,0.,-0.0000162 8,-0.00000442,0.,-0.00007608,-0.00024985,0.,0.00006026,0.00031610,0.,- 0.00000429,-0.00025033,0.,0.00008094,0.00001232,0.,0.00001954,-0.00001 969,0.,-0.00001007,-0.00000986,0.,0.00000451,-0.00005786,0.,-0.0000177 8,-0.00154118,0.,0.00004385,-0.00074490,0.,-0.00613276,-0.01125427,0.0 0154970,0.00412267,-0.01125427,-0.00154970,0.00412267,-0.09680136,0.,0 .09152835\\0.00000424,0.,-0.00007362,0.00000108,0.,-0.00004330,0.00000 919,0.,-0.00000345,-0.00001062,0.,-0.00000831,0.00000140,0.,0.00000016 ,-0.00000216,0.,-0.00000669,-0.00000198,0.,0.00000242,0.00000101,0.,0. 00000551,0.00001880,0.,0.00000120,-0.00000502,0.,0.00000360,-0.0000013 9,0.,-0.00000142,0.00000087,0.,-0.00000062,-0.00000029,0.,0.00000099,0 .00000092,0.,-0.00000301,-0.00001005,0.,0.00000449,0.00000316,0.,-0.00 002688,0.00002943,0.00009168,0.00004368,0.00002943,-0.00009168,0.00004 368,-0.00006801,0.,0.00006158\\\@ The archive entry for this job was punched. THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 12 minutes 49.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 4.7 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 07:39:22 2020.