Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146416/Gau-2717539.inp" -scrdir="/scratch/webmo-1704971/146416/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717540. 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). 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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 3-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; --------------------------------- C8H10 ethylbenzene Cs conformer 2 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 H 9 B13 10 A12 11 D11 0 H 8 B14 7 A13 6 D12 0 H 7 B15 8 A14 9 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 A1 109.47121 A2 109.47124 A3 109.47124 A4 109.47121 A5 120. A6 120. A7 120. A8 119.99999 A9 119.99999 A10 120. A11 119.99999 A12 120. A13 119.99999 A14 119.99999 A15 109.47124 A16 109.47124 D1 119.99999 D2 -119.99999 D3 180. D4 -90. D5 180. D6 0. D7 0. D8 0. D9 180. D10 180. D11 180. D12 180. D13 180. D14 60.00001 D15 -60.00001 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(1,18) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.4245 estimate D2E/DX2 ! ! R9 R(6,11) 1.4245 estimate D2E/DX2 ! ! R10 R(7,8) 1.4245 estimate D2E/DX2 ! ! R11 R(7,16) 1.09 estimate D2E/DX2 ! ! R12 R(8,9) 1.4245 estimate D2E/DX2 ! ! R13 R(8,15) 1.09 estimate D2E/DX2 ! ! R14 R(9,10) 1.4245 estimate D2E/DX2 ! ! R15 R(9,14) 1.09 estimate D2E/DX2 ! ! R16 R(10,11) 1.4245 estimate D2E/DX2 ! ! R17 R(10,13) 1.09 estimate D2E/DX2 ! ! R18 R(11,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,11) 120.0 estimate D2E/DX2 ! ! A15 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A16 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(6,7,16) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,16) 120.0 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(7,8,15) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,15) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,14) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A26 A(9,10,13) 120.0 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.0 estimate D2E/DX2 ! ! A28 A(6,11,10) 120.0 estimate D2E/DX2 ! ! A29 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A30 A(10,11,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(17,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(17,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(18,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(18,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,6,11) 90.0 estimate D2E/DX2 ! ! D12 D(17,1,6,7) 30.0 estimate D2E/DX2 ! ! D13 D(17,1,6,11) -150.0 estimate D2E/DX2 ! ! D14 D(18,1,6,7) 150.0 estimate D2E/DX2 ! ! D15 D(18,1,6,11) -30.0 estimate D2E/DX2 ! ! D16 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D17 D(1,6,7,16) 0.0 estimate D2E/DX2 ! ! D18 D(11,6,7,8) 0.0 estimate D2E/DX2 ! ! D19 D(11,6,7,16) 180.0 estimate D2E/DX2 ! ! D20 D(1,6,11,10) 180.0 estimate D2E/DX2 ! ! D21 D(1,6,11,12) 0.0 estimate D2E/DX2 ! ! D22 D(7,6,11,10) 0.0 estimate D2E/DX2 ! ! D23 D(7,6,11,12) 180.0 estimate D2E/DX2 ! ! D24 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D25 D(6,7,8,15) 180.0 estimate D2E/DX2 ! ! D26 D(16,7,8,9) 180.0 estimate D2E/DX2 ! ! D27 D(16,7,8,15) 0.0 estimate D2E/DX2 ! ! D28 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D29 D(7,8,9,14) 180.0 estimate D2E/DX2 ! ! D30 D(15,8,9,10) 180.0 estimate D2E/DX2 ! ! D31 D(15,8,9,14) 0.0 estimate D2E/DX2 ! ! D32 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D33 D(8,9,10,13) 180.0 estimate D2E/DX2 ! ! D34 D(14,9,10,11) 180.0 estimate D2E/DX2 ! ! D35 D(14,9,10,13) 0.0 estimate D2E/DX2 ! ! D36 D(9,10,11,6) 0.0 estimate D2E/DX2 ! ! D37 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D38 D(13,10,11,6) 180.0 estimate D2E/DX2 ! ! D39 D(13,10,11,12) 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= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 6 0 -2.123442 -1.233653 -0.750750 8 6 0 -3.466473 -1.233653 -1.225583 9 6 0 -4.137989 0.000000 -1.463000 10 6 0 -3.466473 1.233653 -1.225583 11 6 0 -2.123442 1.233653 -0.750750 12 1 0 -1.609611 2.177621 -0.569083 13 1 0 -3.980304 2.177621 -1.407250 14 1 0 -5.165651 -0.000000 -1.826333 15 1 0 -3.980304 -2.177621 -1.407250 16 1 0 -1.609611 -2.177621 -0.569083 17 1 0 0.513831 -0.889981 -0.363333 18 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163045 1.090000 1.779962 0.000000 5 H 2.163045 1.090000 1.779962 1.779962 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 C 2.567982 3.358339 4.300641 3.760961 3.122998 8 C 3.878194 4.602911 5.613312 4.797712 4.315823 9 C 4.389000 5.112823 6.165724 5.025812 5.025812 10 C 3.878194 4.602911 5.613312 4.315823 4.797712 11 C 2.567982 3.358339 4.300641 3.122998 3.760961 12 H 2.767081 3.432362 4.220200 2.995262 4.089469 13 H 4.750285 5.410281 6.386057 4.963307 5.690921 14 H 5.479000 6.165724 7.229629 6.028425 6.028425 15 H 4.750285 5.410281 6.386057 5.690921 4.963307 16 H 2.767081 3.432362 4.220200 4.089469 2.995262 17 H 1.090000 2.163045 2.488748 3.059760 2.488748 18 H 1.090000 2.163045 2.488748 2.488748 3.059760 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 C 2.467306 2.849000 2.467306 1.424500 0.000000 11 C 1.424500 2.467306 2.849000 2.467306 1.424500 12 H 2.184034 3.454535 3.939000 3.454536 2.184034 13 H 3.454536 3.939000 3.454535 2.184034 1.090000 14 H 3.939000 3.454535 2.184034 1.090000 2.184034 15 H 3.454536 2.184034 1.090000 2.184034 3.454535 16 H 2.184034 1.090000 2.184034 3.454536 3.939000 17 H 2.163045 2.687640 4.087102 4.862176 4.593051 18 H 2.163045 3.408096 4.593051 4.862176 4.087102 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 2.184034 2.514500 0.000000 14 H 3.454535 4.355242 2.514500 0.000000 15 H 3.939000 5.029000 4.355242 2.514500 0.000000 16 H 3.454535 4.355242 5.029000 4.355242 2.514500 17 H 3.408096 3.736512 5.540505 5.932027 4.790097 18 H 2.687640 2.491857 4.790097 5.932027 5.540505 16 17 18 16 H 0.000000 17 H 2.491857 0.000000 18 H 3.736512 1.779962 0.000000 Stoichiometry C8H10 Framework group CS[SG(C4H2),X(C4H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225299 2.040500 -0.000000 2 6 0 1.226627 2.553833 -0.000000 3 1 0 1.226627 3.643833 -0.000000 4 1 0 1.740458 2.190500 0.889981 5 1 0 1.740458 2.190500 -0.889981 6 6 0 -0.225299 0.500500 -0.000000 7 6 0 -0.225299 -0.211750 -1.233653 8 6 0 -0.225299 -1.636250 -1.233653 9 6 0 -0.225299 -2.348500 0.000000 10 6 0 -0.225299 -1.636250 1.233653 11 6 0 -0.225299 -0.211750 1.233653 12 1 0 -0.225299 0.333250 2.177621 13 1 0 -0.225299 -2.181250 2.177621 14 1 0 -0.225299 -3.438500 0.000000 15 1 0 -0.225299 -2.181250 -2.177621 16 1 0 -0.225299 0.333250 -2.177621 17 1 0 -0.739130 2.403833 -0.889981 18 1 0 -0.739130 2.403833 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3692381 1.4433722 1.1885908 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 116 symmetry adapted cartesian basis functions of A" symmetry. There are 164 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7102585326 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+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= 276 RedAO= T EigKep= 3.55D-06 NBF= 164 112 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 164 112 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (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. SCF Done: E(RB3LYP) = -310.964040143 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0063 ********************************************************************** 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') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (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 -- -10.18923 -10.18318 -10.18316 -10.18063 -10.18040 Alpha occ. eigenvalues -- -10.18038 -10.17527 -10.16126 -0.84770 -0.78478 Alpha occ. eigenvalues -- -0.74121 -0.72078 -0.63158 -0.60583 -0.57628 Alpha occ. eigenvalues -- -0.50837 -0.46878 -0.46526 -0.43178 -0.42663 Alpha occ. eigenvalues -- -0.41916 -0.39270 -0.37536 -0.36002 -0.34922 Alpha occ. eigenvalues -- -0.34231 -0.33108 -0.25307 -0.24413 Alpha virt. eigenvalues -- -0.02172 -0.01903 0.00158 0.01600 0.02049 Alpha virt. eigenvalues -- 0.02924 0.03871 0.04233 0.05287 0.06081 Alpha virt. eigenvalues -- 0.06710 0.07143 0.07378 0.08658 0.09737 Alpha virt. eigenvalues -- 0.10352 0.10619 0.11623 0.11798 0.13320 Alpha virt. eigenvalues -- 0.13930 0.14519 0.15097 0.15099 0.16355 Alpha virt. eigenvalues -- 0.16418 0.17021 0.18415 0.18515 0.18871 Alpha virt. eigenvalues -- 0.19802 0.20081 0.20644 0.21274 0.21717 Alpha virt. eigenvalues -- 0.22133 0.22839 0.23146 0.23856 0.23985 Alpha virt. eigenvalues -- 0.25523 0.25719 0.26599 0.26980 0.27708 Alpha virt. eigenvalues -- 0.28355 0.31144 0.32042 0.32360 0.33059 Alpha virt. eigenvalues -- 0.36094 0.40571 0.41872 0.42459 0.44762 Alpha virt. eigenvalues -- 0.47653 0.48492 0.50784 0.50798 0.51206 Alpha virt. eigenvalues -- 0.51576 0.52666 0.53420 0.54900 0.55089 Alpha virt. eigenvalues -- 0.55359 0.55783 0.58577 0.61080 0.61412 Alpha virt. eigenvalues -- 0.62183 0.63121 0.63428 0.63797 0.64563 Alpha virt. eigenvalues -- 0.64811 0.65151 0.66493 0.68312 0.69021 Alpha virt. eigenvalues -- 0.69206 0.70021 0.73129 0.73656 0.75182 Alpha virt. eigenvalues -- 0.75622 0.77211 0.78250 0.78701 0.80469 Alpha virt. eigenvalues -- 0.80897 0.82027 0.82326 0.83092 0.83670 Alpha virt. eigenvalues -- 0.85730 0.86966 0.89506 0.91700 0.92373 Alpha virt. eigenvalues -- 0.99905 1.02921 1.04039 1.05425 1.08870 Alpha virt. eigenvalues -- 1.09476 1.14202 1.15848 1.16762 1.18342 Alpha virt. eigenvalues -- 1.23333 1.23605 1.25107 1.26454 1.28404 Alpha virt. eigenvalues -- 1.29725 1.30488 1.31073 1.31344 1.32842 Alpha virt. eigenvalues -- 1.33570 1.35585 1.36870 1.39756 1.45211 Alpha virt. eigenvalues -- 1.46947 1.49969 1.51726 1.52397 1.54037 Alpha virt. eigenvalues -- 1.56369 1.57522 1.60757 1.67246 1.67455 Alpha virt. eigenvalues -- 1.73435 1.73900 1.76608 1.76840 1.80998 Alpha virt. eigenvalues -- 1.87387 1.90177 1.94595 1.97417 1.97675 Alpha virt. eigenvalues -- 2.07415 2.15435 2.19618 2.20729 2.21056 Alpha virt. eigenvalues -- 2.24652 2.29946 2.30311 2.31166 2.34607 Alpha virt. eigenvalues -- 2.35294 2.36177 2.40657 2.45865 2.52033 Alpha virt. eigenvalues -- 2.57282 2.62422 2.62674 2.64311 2.68023 Alpha virt. eigenvalues -- 2.68623 2.71827 2.74267 2.74823 2.75625 Alpha virt. eigenvalues -- 2.77382 2.79863 2.82870 2.83174 2.85247 Alpha virt. eigenvalues -- 2.85681 2.87439 2.91875 2.91949 3.02282 Alpha virt. eigenvalues -- 3.02392 3.07434 3.10294 3.12033 3.16779 Alpha virt. eigenvalues -- 3.17159 3.24338 3.24746 3.24957 3.27490 Alpha virt. eigenvalues -- 3.27688 3.31770 3.32141 3.32204 3.33107 Alpha virt. eigenvalues -- 3.35307 3.36204 3.41200 3.42046 3.44972 Alpha virt. eigenvalues -- 3.49042 3.49997 3.50899 3.53235 3.53994 Alpha virt. eigenvalues -- 3.54661 3.54928 3.55768 3.59182 3.60691 Alpha virt. eigenvalues -- 3.64143 3.64763 3.66045 3.68359 3.69801 Alpha virt. eigenvalues -- 3.74083 3.74846 3.75398 3.77082 3.78238 Alpha virt. eigenvalues -- 3.86950 3.87224 3.90355 3.92073 3.96004 Alpha virt. eigenvalues -- 3.97027 4.06896 4.08497 4.21161 4.23728 Alpha virt. eigenvalues -- 4.26053 4.32051 4.43192 4.47517 4.51800 Alpha virt. eigenvalues -- 4.59547 4.75135 4.80208 5.16958 23.66108 Alpha virt. eigenvalues -- 23.85733 23.91951 23.97864 24.01796 24.03718 Alpha virt. eigenvalues -- 24.04181 24.12890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.520854 0.134584 -0.048195 -0.035305 -0.035305 -0.216263 2 C 0.134584 5.067891 0.391115 0.425501 0.425501 0.032961 3 H -0.048195 0.391115 0.584330 -0.029000 -0.029000 0.034379 4 H -0.035305 0.425501 -0.029000 0.562264 -0.028115 -0.029303 5 H -0.035305 0.425501 -0.029000 -0.028115 0.562264 -0.029303 6 C -0.216263 0.032961 0.034379 -0.029303 -0.029303 5.281881 7 C 0.098034 0.013671 -0.002510 0.013345 0.004502 0.121551 8 C -0.119972 0.004719 0.000391 -0.003301 -0.001237 0.253091 9 C 0.036733 0.003473 -0.000213 0.001719 0.001719 -0.299688 10 C -0.119972 0.004719 0.000391 -0.001237 -0.003301 0.253091 11 C 0.098034 0.013671 -0.002510 0.004502 0.013345 0.121551 12 H 0.000065 -0.003332 -0.000213 0.000387 0.000129 -0.030611 13 H 0.001862 0.000134 -0.000001 0.000024 -0.000000 0.019426 14 H 0.001280 -0.000256 0.000000 -0.000000 -0.000000 -0.003333 15 H 0.001862 0.000134 -0.000001 -0.000000 0.000024 0.019426 16 H 0.000065 -0.003332 -0.000213 0.000129 0.000387 -0.030611 17 H 0.448500 -0.037807 -0.004676 0.007618 -0.006287 -0.094027 18 H 0.448500 -0.037807 -0.004676 -0.006287 0.007618 -0.094027 7 8 9 10 11 12 1 C 0.098034 -0.119972 0.036733 -0.119972 0.098034 0.000065 2 C 0.013671 0.004719 0.003473 0.004719 0.013671 -0.003332 3 H -0.002510 0.000391 -0.000213 0.000391 -0.002510 -0.000213 4 H 0.013345 -0.003301 0.001719 -0.001237 0.004502 0.000387 5 H 0.004502 -0.001237 0.001719 -0.003301 0.013345 0.000129 6 C 0.121551 0.253091 -0.299688 0.253091 0.121551 -0.030611 7 C 5.688864 0.170282 0.129444 -0.286462 -0.010206 0.035587 8 C 0.170282 5.223332 0.366411 0.231361 -0.286462 -0.008238 9 C 0.129444 0.366411 4.994869 0.366411 0.129444 0.020827 10 C -0.286462 0.231361 0.366411 5.223332 0.170282 -0.057271 11 C -0.010206 -0.286462 0.129444 0.170282 5.688864 0.375281 12 H 0.035587 -0.008238 0.020827 -0.057271 0.375281 0.584020 13 H -0.009321 0.022129 -0.057947 0.410734 -0.054690 -0.005035 14 H 0.029509 -0.073800 0.424724 -0.073800 0.029509 -0.000394 15 H -0.054690 0.410734 -0.057947 0.022129 -0.009321 0.000091 16 H 0.375281 -0.057271 0.020827 -0.008238 0.035587 -0.000378 17 H -0.000907 0.005876 0.001300 -0.003721 0.020425 0.000001 18 H 0.020425 -0.003721 0.001300 0.005876 -0.000907 0.002905 13 14 15 16 17 18 1 C 0.001862 0.001280 0.001862 0.000065 0.448500 0.448500 2 C 0.000134 -0.000256 0.000134 -0.003332 -0.037807 -0.037807 3 H -0.000001 0.000000 -0.000001 -0.000213 -0.004676 -0.004676 4 H 0.000024 -0.000000 -0.000000 0.000129 0.007618 -0.006287 5 H -0.000000 -0.000000 0.000024 0.000387 -0.006287 0.007618 6 C 0.019426 -0.003333 0.019426 -0.030611 -0.094027 -0.094027 7 C -0.009321 0.029509 -0.054690 0.375281 -0.000907 0.020425 8 C 0.022129 -0.073800 0.410734 -0.057271 0.005876 -0.003721 9 C -0.057947 0.424724 -0.057947 0.020827 0.001300 0.001300 10 C 0.410734 -0.073800 0.022129 -0.008238 -0.003721 0.005876 11 C -0.054690 0.029509 -0.009321 0.035587 0.020425 -0.000907 12 H -0.005035 -0.000394 0.000091 -0.000378 0.000001 0.002905 13 H 0.588665 -0.004800 -0.000373 0.000091 0.000021 -0.000033 14 H -0.004800 0.588740 -0.004800 -0.000394 -0.000003 -0.000003 15 H -0.000373 -0.004800 0.588665 -0.005035 -0.000033 0.000021 16 H 0.000091 -0.000394 -0.005035 0.584020 0.002905 0.000001 17 H 0.000021 -0.000003 -0.000033 0.002905 0.593972 -0.034566 18 H -0.000033 -0.000003 0.000021 0.000001 -0.034566 0.593972 Mulliken charges: 1 1 C -0.215362 2 C -0.435541 3 H 0.110604 4 H 0.117059 5 H 0.117059 6 C 0.689809 7 C -0.336399 8 C -0.134323 9 C -0.083408 10 C -0.134323 11 C -0.336399 12 H 0.086179 13 H 0.089115 14 H 0.087820 15 H 0.089115 16 H 0.086179 17 H 0.101408 18 H 0.101408 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012546 2 C -0.090819 6 C 0.689809 7 C -0.250219 8 C -0.045209 9 C 0.004412 10 C -0.045209 11 C -0.250219 Electronic spatial extent (au): = 1058.3030 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0466 Y= 0.4317 Z= -0.0000 Tot= 0.4342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1644 YY= -45.7843 ZZ= -45.3782 XY= -0.2764 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7221 YY= 2.6580 ZZ= 3.0641 XY= -0.2764 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5682 YYY= -7.0343 ZZZ= 0.0000 XYY= -1.8760 XXY= 4.6272 XXZ= -0.0000 XZZ= -0.6117 YZZ= -1.8052 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.3767 YYYY= -949.7688 ZZZZ= -317.5602 XXXY= -92.7064 XXXZ= 0.0000 YYYX= -87.4562 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -209.7210 XXZZ= -90.7427 YYZZ= -210.4954 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.5710 N-N= 3.357102585326D+02 E-N=-1.391535858173D+03 KE= 3.090250496889D+02 Symmetry A' KE= 2.247387874903D+02 Symmetry A" KE= 8.428626219860D+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 -0.022816520 0.000000000 0.003800210 2 6 0.004497378 -0.000000000 -0.008275088 3 1 0.000543413 -0.000000000 0.004214853 4 1 -0.000084376 -0.000632085 0.003412611 5 1 -0.000084376 0.000632085 0.003412611 6 6 -0.001540990 0.000000000 -0.008314638 7 6 -0.017042352 0.022461591 -0.005611793 8 6 0.011220134 0.020708922 0.004800098 9 6 0.021357041 -0.000000000 0.007607770 10 6 0.011220134 -0.020708922 0.004800098 11 6 -0.017042352 -0.022461591 -0.005611793 12 1 -0.001586310 -0.003831720 -0.001166789 13 1 0.002137408 -0.004069849 0.000604338 14 1 0.004627479 -0.000000000 0.001437954 15 1 0.002137408 0.004069849 0.000604338 16 1 -0.001586310 0.003831720 -0.001166789 17 1 0.002021595 0.000699955 -0.002273995 18 1 0.002021595 -0.000699955 -0.002273995 ------------------------------------------------------------------- Cartesian Forces: Max 0.022816520 RMS 0.008801307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029476311 RMS 0.007753188 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01154 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04356 0.05410 0.05720 0.05720 Eigenvalues --- 0.08669 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21983 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.28519 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.38396 0.38584 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 RFO step: Lambda=-1.34043826D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03315354 RMS(Int)= 0.00039001 Iteration 2 RMS(Cart)= 0.00055365 RMS(Int)= 0.00011573 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011573 ClnCor: largest displacement from symmetrization is 5.95D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00276 0.00000 0.00926 0.00926 2.91944 R2 2.91018 -0.01243 0.00000 -0.04164 -0.04164 2.86854 R3 2.05980 0.00114 0.00000 0.00315 0.00315 2.06295 R4 2.05980 0.00114 0.00000 0.00315 0.00315 2.06295 R5 2.05980 0.00192 0.00000 0.00530 0.00530 2.06511 R6 2.05980 0.00066 0.00000 0.00183 0.00183 2.06163 R7 2.05980 0.00066 0.00000 0.00183 0.00183 2.06163 R8 2.69191 -0.02580 0.00000 -0.05968 -0.05967 2.63224 R9 2.69191 -0.02580 0.00000 -0.05968 -0.05967 2.63224 R10 2.69191 -0.02815 0.00000 -0.06527 -0.06527 2.62664 R11 2.05980 -0.00426 0.00000 -0.01179 -0.01179 2.04802 R12 2.69191 -0.02948 0.00000 -0.06847 -0.06848 2.62344 R13 2.05980 -0.00463 0.00000 -0.01281 -0.01281 2.04699 R14 2.69191 -0.02948 0.00000 -0.06847 -0.06848 2.62344 R15 2.05980 -0.00484 0.00000 -0.01339 -0.01339 2.04641 R16 2.69191 -0.02815 0.00000 -0.06527 -0.06527 2.62664 R17 2.05980 -0.00463 0.00000 -0.01281 -0.01281 2.04699 R18 2.05980 -0.00426 0.00000 -0.01179 -0.01179 2.04802 A1 1.91063 0.00913 0.00000 0.04725 0.04694 1.95757 A2 1.91063 -0.00144 0.00000 0.00046 0.00034 1.91097 A3 1.91063 -0.00144 0.00000 0.00046 0.00034 1.91097 A4 1.91063 -0.00282 0.00000 -0.00932 -0.00973 1.90090 A5 1.91063 -0.00282 0.00000 -0.00932 -0.00973 1.90090 A6 1.91063 -0.00062 0.00000 -0.02953 -0.02970 1.88093 A7 1.91063 0.00422 0.00000 0.02556 0.02527 1.93591 A8 1.91063 0.00333 0.00000 0.01859 0.01839 1.92902 A9 1.91063 0.00333 0.00000 0.01859 0.01839 1.92902 A10 1.91063 -0.00359 0.00000 -0.01949 -0.01976 1.89087 A11 1.91063 -0.00359 0.00000 -0.01949 -0.01976 1.89087 A12 1.91063 -0.00370 0.00000 -0.02376 -0.02388 1.88675 A13 2.09440 0.00308 0.00000 0.01171 0.01162 2.10601 A14 2.09440 0.00308 0.00000 0.01171 0.01162 2.10601 A15 2.09439 -0.00616 0.00000 -0.02341 -0.02345 2.07094 A16 2.09440 0.00311 0.00000 0.01307 0.01308 2.10748 A17 2.09440 -0.00185 0.00000 -0.00822 -0.00823 2.08617 A18 2.09439 -0.00126 0.00000 -0.00485 -0.00486 2.08954 A19 2.09440 0.00063 0.00000 0.00197 0.00197 2.09636 A20 2.09439 -0.00020 0.00000 -0.00030 -0.00030 2.09409 A21 2.09440 -0.00044 0.00000 -0.00167 -0.00167 2.09272 A22 2.09439 -0.00132 0.00000 -0.00665 -0.00666 2.08773 A23 2.09440 0.00066 0.00000 0.00333 0.00333 2.09772 A24 2.09440 0.00066 0.00000 0.00333 0.00333 2.09772 A25 2.09440 0.00063 0.00000 0.00197 0.00197 2.09636 A26 2.09440 -0.00044 0.00000 -0.00167 -0.00167 2.09272 A27 2.09439 -0.00020 0.00000 -0.00030 -0.00030 2.09409 A28 2.09440 0.00311 0.00000 0.01307 0.01308 2.10748 A29 2.09440 -0.00185 0.00000 -0.00822 -0.00823 2.08617 A30 2.09439 -0.00126 0.00000 -0.00485 -0.00486 2.08954 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00022 0.00000 0.00317 0.00321 -1.04399 D3 1.04720 -0.00022 0.00000 -0.00317 -0.00321 1.04399 D4 1.04720 -0.00126 0.00000 -0.01780 -0.01790 1.02930 D5 3.14159 -0.00103 0.00000 -0.01463 -0.01469 3.12690 D6 -1.04720 -0.00148 0.00000 -0.02097 -0.02111 -1.06831 D7 -1.04720 0.00126 0.00000 0.01780 0.01790 -1.02930 D8 1.04720 0.00148 0.00000 0.02097 0.02111 1.06831 D9 3.14159 0.00103 0.00000 0.01463 0.01469 -3.12690 D10 -1.57080 0.00028 0.00000 0.01122 0.01136 -1.55944 D11 1.57080 -0.00028 0.00000 -0.01122 -0.01136 1.55944 D12 0.52360 0.00238 0.00000 0.03501 0.03505 0.55865 D13 -2.61799 0.00182 0.00000 0.01258 0.01234 -2.60566 D14 2.61799 -0.00182 0.00000 -0.01258 -0.01234 2.60566 D15 -0.52360 -0.00238 0.00000 -0.03501 -0.03505 -0.55865 D16 3.14159 -0.00077 0.00000 -0.02699 -0.02689 3.11470 D17 0.00000 -0.00076 0.00000 -0.02713 -0.02701 -0.02701 D18 -0.00000 -0.00021 0.00000 -0.00455 -0.00463 -0.00463 D19 3.14159 -0.00020 0.00000 -0.00470 -0.00475 3.13685 D20 3.14159 0.00077 0.00000 0.02699 0.02689 -3.11470 D21 -0.00000 0.00076 0.00000 0.02713 0.02701 0.02701 D22 0.00000 0.00021 0.00000 0.00455 0.00463 0.00463 D23 3.14159 0.00020 0.00000 0.00470 0.00475 -3.13685 D24 -0.00000 0.00012 0.00000 0.00297 0.00304 0.00304 D25 3.14159 -0.00005 0.00000 -0.00227 -0.00222 3.13937 D26 3.14159 0.00011 0.00000 0.00312 0.00316 -3.13843 D27 0.00000 -0.00006 0.00000 -0.00212 -0.00210 -0.00210 D28 0.00000 -0.00003 0.00000 -0.00139 -0.00136 -0.00136 D29 3.14159 -0.00017 0.00000 -0.00530 -0.00531 3.13628 D30 3.14159 0.00014 0.00000 0.00385 0.00390 -3.13769 D31 -0.00000 0.00000 0.00000 -0.00006 -0.00005 -0.00005 D32 -0.00000 0.00003 0.00000 0.00139 0.00136 0.00136 D33 -3.14159 -0.00014 0.00000 -0.00385 -0.00390 3.13769 D34 3.14159 0.00017 0.00000 0.00530 0.00531 -3.13628 D35 0.00000 -0.00000 0.00000 0.00006 0.00005 0.00005 D36 -0.00000 -0.00012 0.00000 -0.00297 -0.00304 -0.00304 D37 3.14159 -0.00011 0.00000 -0.00312 -0.00316 3.13843 D38 3.14159 0.00005 0.00000 0.00227 0.00222 -3.13937 D39 0.00000 0.00006 0.00000 0.00212 0.00210 0.00210 Item Value Threshold Converged? Maximum Force 0.029476 0.000450 NO RMS Force 0.007753 0.000300 NO Maximum Displacement 0.081112 0.001800 NO RMS Displacement 0.033204 0.001200 NO Predicted change in Energy=-6.993394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042923 0.000000 0.000279 2 6 0 0.002769 0.000000 1.544502 3 1 0 1.034636 0.000000 1.904330 4 1 0 -0.499387 0.883186 1.942033 5 1 0 -0.499387 -0.883186 1.942033 6 6 0 -1.465076 0.000000 -0.530474 7 6 0 -2.135419 -1.198057 -0.766125 8 6 0 -3.448534 -1.199952 -1.221880 9 6 0 -4.107800 0.000000 -1.451565 10 6 0 -3.448534 1.199952 -1.221880 11 6 0 -2.135419 1.198057 -0.766125 12 1 0 -1.625829 2.138508 -0.591730 13 1 0 -3.957313 2.138940 -1.403018 14 1 0 -5.129205 0.000000 -1.811332 15 1 0 -3.957313 -2.138940 -1.403018 16 1 0 -1.625829 -2.138508 -0.591730 17 1 0 0.476499 -0.881884 -0.379484 18 1 0 0.476499 0.881884 -0.379484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544899 0.000000 3 H 2.187817 1.092807 0.000000 4 H 2.181464 1.090967 1.770499 0.000000 5 H 2.181464 1.090967 1.770499 1.766373 0.000000 6 C 1.517965 2.541671 3.489531 2.797474 2.797474 7 C 2.530070 3.368410 4.314617 3.787122 3.179601 8 C 3.812053 4.583039 5.595703 4.800758 4.336837 9 C 4.316374 5.086570 6.140577 5.031617 5.031617 10 C 3.812053 4.583039 5.595703 4.336837 4.800758 11 C 2.530070 3.368410 4.314617 3.179601 3.787122 12 H 2.725671 3.433516 4.228664 3.043790 4.101153 13 H 4.676190 5.380072 6.358707 4.972276 5.681537 14 H 5.399278 6.131784 7.197158 6.025196 6.025196 15 H 4.676190 5.380072 6.358707 5.681537 4.972276 16 H 2.725671 3.433516 4.228664 4.101153 3.043790 17 H 1.091668 2.168839 2.510984 3.075267 2.518292 18 H 1.091668 2.168839 2.510984 2.518292 3.075267 6 7 8 9 10 6 C 0.000000 7 C 1.392922 0.000000 8 C 2.419098 1.389960 0.000000 9 C 2.798643 2.407375 1.388263 0.000000 10 C 2.419098 2.771720 2.399905 1.388263 0.000000 11 C 1.392922 2.396113 2.771720 2.407375 1.389960 12 H 2.145416 3.379757 3.855471 3.387140 2.144815 13 H 3.398182 3.854928 3.382287 2.144777 1.083219 14 H 3.881551 3.389772 2.147555 1.082913 2.147555 15 H 3.398182 2.147135 1.083219 2.144777 3.382287 16 H 2.145416 1.083764 2.144815 3.387140 3.855471 17 H 2.137810 2.659243 4.026995 4.789873 4.522119 18 H 2.137810 3.361214 4.522119 4.789873 4.026995 11 12 13 14 15 11 C 0.000000 12 H 1.083764 0.000000 13 H 2.147135 2.468604 0.000000 14 H 3.389772 4.281856 2.472876 0.000000 15 H 3.854928 4.938680 4.277880 2.472876 0.000000 16 H 3.379757 4.277016 4.938680 4.281856 2.468604 17 H 3.361214 3.686136 5.461839 5.852506 4.720858 18 H 2.659243 2.458442 4.720858 5.852506 5.461839 16 17 18 16 H 0.000000 17 H 2.458442 0.000000 18 H 3.686136 1.763768 0.000000 Stoichiometry C8H10 Framework group CS[SG(C4H2),X(C4H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197530 2.002904 -0.000000 2 6 0 1.246339 2.552406 -0.000000 3 1 0 1.247935 3.645212 -0.000000 4 1 0 1.786545 2.208359 0.883186 5 1 0 1.786545 2.208359 -0.883186 6 6 0 -0.232630 0.485345 -0.000000 7 6 0 -0.235454 -0.225206 -1.198057 8 6 0 -0.235454 -1.615165 -1.199952 9 6 0 -0.236274 -2.313295 0.000000 10 6 0 -0.235454 -1.615165 1.199952 11 6 0 -0.235454 -0.225206 1.198057 12 1 0 -0.237790 0.313394 2.138508 13 1 0 -0.239754 -2.155209 2.138940 14 1 0 -0.241243 -3.396196 0.000000 15 1 0 -0.239754 -2.155209 -2.138940 16 1 0 -0.237790 0.313394 -2.138508 17 1 0 -0.726612 2.369090 -0.881884 18 1 0 -0.726612 2.369090 0.881884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613180 1.4648513 1.2166758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 116 symmetry adapted cartesian basis functions of A" symmetry. There are 164 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5495868425 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+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= 276 RedAO= T EigKep= 2.79D-06 NBF= 164 112 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 164 112 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146416/Gau-2717540.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003285 Ang= 0.38 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') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. 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) = -310.970649580 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0045 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 -0.006676371 0.000000000 0.003777590 2 6 0.001495151 -0.000000000 -0.005338373 3 1 -0.000103955 0.000000000 0.000195809 4 1 -0.000304170 0.000260093 0.000887563 5 1 -0.000304170 -0.000260093 0.000887563 6 6 0.007544099 -0.000000000 0.001746418 7 6 -0.001819242 -0.000784785 -0.000190596 8 6 0.000081792 -0.002050791 -0.000098223 9 6 -0.002309931 0.000000000 -0.000673732 10 6 0.000081792 0.002050791 -0.000098223 11 6 -0.001819242 0.000784785 -0.000190596 12 1 0.000447891 0.000801340 -0.000066579 13 1 0.000002801 0.000619385 -0.000048663 14 1 -0.000486926 0.000000000 -0.000124743 15 1 0.000002801 -0.000619385 -0.000048663 16 1 0.000447891 -0.000801340 -0.000066579 17 1 0.001859894 0.000105162 -0.000274988 18 1 0.001859894 -0.000105162 -0.000274988 ------------------------------------------------------------------- Cartesian Forces: Max 0.007544099 RMS 0.001843179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003344391 RMS 0.000925278 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.61D-03 DEPred=-6.99D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 5.0454D-01 6.2348D-01 Trust test= 9.45D-01 RLast= 2.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01144 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01769 0.04007 0.05232 0.05472 0.05530 Eigenvalues --- 0.09184 0.12712 0.15851 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.21769 0.22000 0.22000 0.23187 0.24993 Eigenvalues --- 0.28068 0.28679 0.34734 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34945 0.38207 0.38466 0.41665 Eigenvalues --- 0.41790 0.41790 0.47643 RFO step: Lambda=-2.73812787D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.03728. Iteration 1 RMS(Cart)= 0.00603067 RMS(Int)= 0.00003661 Iteration 2 RMS(Cart)= 0.00003948 RMS(Int)= 0.00001990 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001990 ClnCor: largest displacement from symmetrization is 5.15D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91944 -0.00334 -0.00035 -0.01075 -0.01109 2.90834 R2 2.86854 -0.00208 0.00155 -0.00943 -0.00787 2.86066 R3 2.06295 0.00090 -0.00012 0.00265 0.00254 2.06549 R4 2.06295 0.00090 -0.00012 0.00265 0.00254 2.06549 R5 2.06511 -0.00003 -0.00020 0.00021 0.00001 2.06512 R6 2.06163 0.00067 -0.00007 0.00196 0.00190 2.06353 R7 2.06163 0.00067 -0.00007 0.00196 0.00190 2.06353 R8 2.63224 0.00315 0.00222 0.00390 0.00612 2.63837 R9 2.63224 0.00315 0.00222 0.00390 0.00612 2.63837 R10 2.62664 0.00142 0.00243 -0.00038 0.00205 2.62870 R11 2.04802 0.00090 0.00044 0.00181 0.00225 2.05026 R12 2.62344 0.00268 0.00255 0.00236 0.00490 2.62834 R13 2.04699 0.00054 0.00048 0.00078 0.00125 2.04824 R14 2.62344 0.00268 0.00255 0.00236 0.00490 2.62834 R15 2.04641 0.00050 0.00050 0.00063 0.00112 2.04753 R16 2.62664 0.00142 0.00243 -0.00038 0.00205 2.62870 R17 2.04699 0.00054 0.00048 0.00078 0.00125 2.04824 R18 2.04802 0.00090 0.00044 0.00181 0.00225 2.05026 A1 1.95757 0.00129 -0.00175 0.01252 0.01074 1.96832 A2 1.91097 -0.00066 -0.00001 -0.00465 -0.00475 1.90622 A3 1.91097 -0.00066 -0.00001 -0.00465 -0.00475 1.90622 A4 1.90090 0.00029 0.00036 0.00687 0.00725 1.90815 A5 1.90090 0.00029 0.00036 0.00687 0.00725 1.90815 A6 1.88093 -0.00060 0.00111 -0.01812 -0.01707 1.86386 A7 1.93591 0.00001 -0.00094 0.00163 0.00070 1.93661 A8 1.92902 0.00078 -0.00069 0.00579 0.00510 1.93412 A9 1.92902 0.00078 -0.00069 0.00579 0.00510 1.93412 A10 1.89087 -0.00042 0.00074 -0.00373 -0.00299 1.88788 A11 1.89087 -0.00042 0.00074 -0.00373 -0.00299 1.88788 A12 1.88675 -0.00080 0.00089 -0.00631 -0.00543 1.88132 A13 2.10601 0.00077 -0.00043 0.00367 0.00322 2.10924 A14 2.10601 0.00077 -0.00043 0.00367 0.00322 2.10924 A15 2.07094 -0.00154 0.00087 -0.00753 -0.00665 2.06429 A16 2.10748 0.00092 -0.00049 0.00466 0.00417 2.11165 A17 2.08617 -0.00041 0.00031 -0.00212 -0.00183 2.08434 A18 2.08954 -0.00051 0.00018 -0.00254 -0.00236 2.08718 A19 2.09636 0.00004 -0.00007 0.00017 0.00010 2.09646 A20 2.09409 -0.00032 0.00001 -0.00187 -0.00186 2.09223 A21 2.09272 0.00029 0.00006 0.00170 0.00176 2.09448 A22 2.08773 -0.00038 0.00025 -0.00212 -0.00188 2.08586 A23 2.09772 0.00019 -0.00012 0.00105 0.00093 2.09865 A24 2.09772 0.00019 -0.00012 0.00105 0.00093 2.09865 A25 2.09636 0.00004 -0.00007 0.00017 0.00010 2.09646 A26 2.09272 0.00029 0.00006 0.00170 0.00176 2.09448 A27 2.09409 -0.00032 0.00001 -0.00187 -0.00186 2.09223 A28 2.10748 0.00092 -0.00049 0.00466 0.00417 2.11165 A29 2.08617 -0.00041 0.00031 -0.00212 -0.00183 2.08434 A30 2.08954 -0.00051 0.00018 -0.00254 -0.00236 2.08718 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04399 -0.00000 -0.00012 0.00021 0.00008 -1.04390 D3 1.04399 0.00000 0.00012 -0.00021 -0.00008 1.04390 D4 1.02930 -0.00076 0.00067 -0.01373 -0.01302 1.01627 D5 3.12690 -0.00076 0.00055 -0.01352 -0.01294 3.11396 D6 -1.06831 -0.00075 0.00079 -0.01394 -0.01311 -1.08142 D7 -1.02930 0.00076 -0.00067 0.01373 0.01302 -1.01627 D8 1.06831 0.00075 -0.00079 0.01394 0.01311 1.08142 D9 -3.12690 0.00076 -0.00055 0.01352 0.01294 -3.11396 D10 -1.55944 0.00004 -0.00042 0.00486 0.00445 -1.55499 D11 1.55944 -0.00004 0.00042 -0.00486 -0.00445 1.55499 D12 0.55865 0.00024 -0.00131 0.01185 0.01059 0.56924 D13 -2.60566 0.00016 -0.00046 0.00212 0.00170 -2.60396 D14 2.60566 -0.00016 0.00046 -0.00212 -0.00170 2.60396 D15 -0.55865 -0.00024 0.00131 -0.01185 -0.01059 -0.56924 D16 3.11470 -0.00004 0.00100 -0.00743 -0.00642 3.10828 D17 -0.02701 -0.00015 0.00101 -0.01362 -0.01261 -0.03962 D18 -0.00463 0.00002 0.00017 0.00196 0.00213 -0.00250 D19 3.13685 -0.00009 0.00018 -0.00423 -0.00406 3.13278 D20 -3.11470 0.00004 -0.00100 0.00743 0.00642 -3.10828 D21 0.02701 0.00015 -0.00101 0.01362 0.01261 0.03962 D22 0.00463 -0.00002 -0.00017 -0.00196 -0.00213 0.00250 D23 -3.13685 0.00009 -0.00018 0.00423 0.00406 -3.13278 D24 0.00304 -0.00004 -0.00011 -0.00278 -0.00290 0.00014 D25 3.13937 -0.00004 0.00008 -0.00326 -0.00318 3.13619 D26 -3.13843 0.00007 -0.00012 0.00342 0.00330 -3.13513 D27 -0.00210 0.00007 0.00008 0.00295 0.00303 0.00093 D28 -0.00136 0.00008 0.00005 0.00357 0.00362 0.00226 D29 3.13628 0.00002 0.00020 0.00046 0.00066 3.13695 D30 -3.13769 0.00008 -0.00015 0.00405 0.00390 -3.13378 D31 -0.00005 0.00002 0.00000 0.00095 0.00095 0.00090 D32 0.00136 -0.00008 -0.00005 -0.00357 -0.00362 -0.00226 D33 3.13769 -0.00008 0.00015 -0.00405 -0.00390 3.13378 D34 -3.13628 -0.00002 -0.00020 -0.00046 -0.00066 -3.13695 D35 0.00005 -0.00002 -0.00000 -0.00095 -0.00095 -0.00090 D36 -0.00304 0.00004 0.00011 0.00278 0.00290 -0.00014 D37 3.13843 -0.00007 0.00012 -0.00342 -0.00330 3.13513 D38 -3.13937 0.00004 -0.00008 0.00326 0.00318 -3.13619 D39 0.00210 -0.00007 -0.00008 -0.00295 -0.00303 -0.00093 Item Value Threshold Converged? Maximum Force 0.003344 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.014596 0.001800 NO RMS Displacement 0.006019 0.001200 NO Predicted change in Energy=-1.434523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047024 0.000000 0.006032 2 6 0 0.006291 0.000000 1.544137 3 1 0 1.039726 0.000000 1.899455 4 1 0 -0.493209 0.882255 1.949757 5 1 0 -0.493209 -0.882255 1.949757 6 6 0 -1.462247 0.000000 -0.531305 7 6 0 -2.138298 -1.198469 -0.767729 8 6 0 -3.452343 -1.201539 -1.224115 9 6 0 -4.114578 0.000000 -1.452667 10 6 0 -3.452343 1.201539 -1.224115 11 6 0 -2.138298 1.198469 -0.767729 12 1 0 -1.627952 2.140746 -0.598075 13 1 0 -3.958349 2.142547 -1.406502 14 1 0 -5.136677 0.000000 -1.812255 15 1 0 -3.958349 -2.142547 -1.406502 16 1 0 -1.627952 -2.140746 -0.598075 17 1 0 0.483624 -0.877438 -0.372367 18 1 0 0.483624 0.877438 -0.372367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539030 0.000000 3 H 2.183135 1.092812 0.000000 4 H 2.180716 1.091971 1.769404 0.000000 5 H 2.180716 1.091971 1.769404 1.764510 0.000000 6 C 1.513799 2.542453 3.488333 2.805900 2.805900 7 C 2.531494 3.373473 4.318569 3.797428 3.192341 8 C 3.814859 4.590105 5.601702 4.813744 4.351078 9 C 4.321203 5.095331 6.148461 5.046700 5.046700 10 C 3.814859 4.590105 5.601702 4.351078 4.813744 11 C 2.531494 3.373473 4.318569 3.192341 3.797428 12 H 2.728932 3.441310 4.235204 3.059884 4.113104 13 H 4.678057 5.386571 6.364009 4.985981 5.693953 14 H 5.404695 6.141293 7.205882 6.040935 6.040935 15 H 4.678057 5.386571 6.364009 5.693953 4.985981 16 H 2.728932 3.441310 4.235204 4.113104 3.059884 17 H 1.093010 2.161188 2.498064 3.072943 2.519223 18 H 1.093010 2.161188 2.498064 2.519223 3.072943 6 7 8 9 10 6 C 0.000000 7 C 1.396163 0.000000 8 C 2.425729 1.391047 0.000000 9 C 2.807804 2.410633 1.390858 0.000000 10 C 2.425729 2.773994 2.403077 1.390858 0.000000 11 C 1.396163 2.396939 2.773994 2.410633 1.391047 12 H 2.148188 3.382247 3.858911 3.390639 2.145330 13 H 3.403968 3.857849 3.387066 2.148731 1.083883 14 H 3.891306 3.393764 2.150949 1.083508 2.150949 15 H 3.403968 2.147533 1.083883 2.148731 3.387066 16 H 2.148188 1.084952 2.145330 3.390639 3.858911 17 H 2.140461 2.670927 4.040093 4.804207 4.532048 18 H 2.140461 3.367518 4.532048 4.804207 4.040093 11 12 13 14 15 11 C 0.000000 12 H 1.084952 0.000000 13 H 2.147533 2.466639 0.000000 14 H 3.393764 4.285811 2.478628 0.000000 15 H 3.857849 4.942762 4.285093 2.478628 0.000000 16 H 3.382247 4.281492 4.942762 4.285811 2.466639 17 H 3.367518 3.690410 5.469996 5.867789 4.732975 18 H 2.670927 2.470960 4.732975 5.867789 5.469996 16 17 18 16 H 0.000000 17 H 2.470960 0.000000 18 H 3.690410 1.754875 0.000000 Stoichiometry C8H10 Framework group CS[SG(C4H2),X(C4H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191332 2.002453 0.000000 2 6 0 1.244142 2.557453 0.000000 3 1 0 1.240734 3.650259 0.000000 4 1 0 1.791189 2.218681 0.882255 5 1 0 1.791189 2.218681 -0.882255 6 6 0 -0.234607 0.489273 0.000000 7 6 0 -0.236140 -0.226924 -1.198469 8 6 0 -0.236140 -1.617968 -1.201539 9 6 0 -0.234770 -2.318531 -0.000000 10 6 0 -0.236140 -1.617968 1.201539 11 6 0 -0.236140 -0.226924 1.198469 12 1 0 -0.243316 0.310835 2.140746 13 1 0 -0.242417 -2.155804 2.142547 14 1 0 -0.239114 -3.402030 -0.000000 15 1 0 -0.242417 -2.155804 -2.142547 16 1 0 -0.243316 0.310835 -2.140746 17 1 0 -0.722885 2.379580 -0.877438 18 1 0 -0.722885 2.379580 0.877438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5593459 1.4603479 1.2128536 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 116 symmetry adapted cartesian basis functions of A" symmetry. There are 164 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2037400596 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+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= 276 RedAO= T EigKep= 2.82D-06 NBF= 164 112 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 164 112 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146416/Gau-2717540.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000102 Ang= -0.01 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') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (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) = -310.970823198 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0046 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 -0.001916425 0.000000000 0.001001863 2 6 0.000160914 -0.000000000 -0.001600006 3 1 -0.000004482 0.000000000 0.000001789 4 1 -0.000085955 0.000051574 0.000365635 5 1 -0.000085955 -0.000051574 0.000365635 6 6 0.001808793 -0.000000000 0.000901246 7 6 -0.000374772 -0.000026022 -0.000270004 8 6 0.000054499 -0.000141267 -0.000005863 9 6 -0.000303634 0.000000000 -0.000195343 10 6 0.000054499 0.000141267 -0.000005863 11 6 -0.000374772 0.000026022 -0.000270004 12 1 0.000059745 0.000136031 0.000037358 13 1 0.000068341 0.000080598 0.000052751 14 1 -0.000040812 0.000000000 0.000030281 15 1 0.000068341 -0.000080598 0.000052751 16 1 0.000059745 -0.000136031 0.000037358 17 1 0.000425965 -0.000156885 -0.000249792 18 1 0.000425965 0.000156885 -0.000249792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916425 RMS 0.000487861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001138319 RMS 0.000216386 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.74D-04 DEPred=-1.43D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 8.4853D-01 1.6461D-01 Trust test= 1.21D+00 RLast= 5.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01164 0.01760 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01768 Eigenvalues --- 0.01789 0.03906 0.04690 0.05444 0.05484 Eigenvalues --- 0.09353 0.12799 0.14836 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16037 Eigenvalues --- 0.20979 0.22000 0.22011 0.22729 0.24987 Eigenvalues --- 0.26442 0.28782 0.34452 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34961 0.38205 0.38473 0.41631 Eigenvalues --- 0.41790 0.41790 0.47897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.78952402D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14948 -0.14948 Iteration 1 RMS(Cart)= 0.00391415 RMS(Int)= 0.00001281 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 ClnCor: largest displacement from symmetrization is 2.51D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90834 -0.00087 -0.00166 -0.00265 -0.00430 2.90404 R2 2.86066 -0.00114 -0.00118 -0.00451 -0.00568 2.85498 R3 2.06549 0.00042 0.00038 0.00128 0.00166 2.06715 R4 2.06549 0.00042 0.00038 0.00128 0.00166 2.06715 R5 2.06512 -0.00000 0.00000 0.00002 0.00002 2.06514 R6 2.06353 0.00022 0.00028 0.00060 0.00089 2.06441 R7 2.06353 0.00022 0.00028 0.00060 0.00089 2.06441 R8 2.63837 0.00038 0.00092 0.00014 0.00105 2.63942 R9 2.63837 0.00038 0.00092 0.00014 0.00105 2.63942 R10 2.62870 0.00006 0.00031 -0.00046 -0.00015 2.62855 R11 2.05026 0.00015 0.00034 0.00024 0.00058 2.05084 R12 2.62834 0.00027 0.00073 -0.00014 0.00059 2.62893 R13 2.04824 0.00003 0.00019 -0.00011 0.00008 2.04832 R14 2.62834 0.00027 0.00073 -0.00014 0.00059 2.62893 R15 2.04753 0.00003 0.00017 -0.00010 0.00007 2.04760 R16 2.62870 0.00006 0.00031 -0.00046 -0.00015 2.62855 R17 2.04824 0.00003 0.00019 -0.00011 0.00008 2.04832 R18 2.05026 0.00015 0.00034 0.00024 0.00058 2.05084 A1 1.96832 0.00032 0.00161 0.00218 0.00377 1.97209 A2 1.90622 -0.00006 -0.00071 0.00035 -0.00038 1.90584 A3 1.90622 -0.00006 -0.00071 0.00035 -0.00038 1.90584 A4 1.90815 -0.00004 0.00108 -0.00008 0.00100 1.90915 A5 1.90815 -0.00004 0.00108 -0.00008 0.00100 1.90915 A6 1.86386 -0.00014 -0.00255 -0.00299 -0.00556 1.85830 A7 1.93661 -0.00014 0.00010 -0.00119 -0.00108 1.93552 A8 1.93412 0.00037 0.00076 0.00263 0.00339 1.93752 A9 1.93412 0.00037 0.00076 0.00263 0.00339 1.93752 A10 1.88788 -0.00014 -0.00045 -0.00111 -0.00156 1.88633 A11 1.88788 -0.00014 -0.00045 -0.00111 -0.00156 1.88633 A12 1.88132 -0.00036 -0.00081 -0.00205 -0.00287 1.87845 A13 2.10924 0.00016 0.00048 0.00067 0.00114 2.11037 A14 2.10924 0.00016 0.00048 0.00067 0.00114 2.11037 A15 2.06429 -0.00032 -0.00099 -0.00110 -0.00210 2.06219 A16 2.11165 0.00017 0.00062 0.00058 0.00120 2.11286 A17 2.08434 -0.00008 -0.00027 -0.00026 -0.00054 2.08381 A18 2.08718 -0.00009 -0.00035 -0.00031 -0.00066 2.08651 A19 2.09646 0.00006 0.00001 0.00029 0.00030 2.09676 A20 2.09223 -0.00014 -0.00028 -0.00085 -0.00112 2.09111 A21 2.09448 0.00009 0.00026 0.00056 0.00083 2.09531 A22 2.08586 -0.00013 -0.00028 -0.00064 -0.00092 2.08493 A23 2.09865 0.00007 0.00014 0.00033 0.00047 2.09912 A24 2.09865 0.00007 0.00014 0.00033 0.00047 2.09912 A25 2.09646 0.00006 0.00001 0.00029 0.00030 2.09676 A26 2.09448 0.00009 0.00026 0.00056 0.00083 2.09531 A27 2.09223 -0.00014 -0.00028 -0.00085 -0.00112 2.09111 A28 2.11165 0.00017 0.00062 0.00058 0.00120 2.11286 A29 2.08434 -0.00008 -0.00027 -0.00026 -0.00054 2.08381 A30 2.08718 -0.00009 -0.00035 -0.00031 -0.00066 2.08651 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.04390 -0.00002 0.00001 -0.00044 -0.00043 -1.04433 D3 1.04390 0.00002 -0.00001 0.00044 0.00043 1.04433 D4 1.01627 -0.00012 -0.00195 -0.00160 -0.00354 1.01273 D5 3.11396 -0.00014 -0.00193 -0.00204 -0.00397 3.10999 D6 -1.08142 -0.00010 -0.00196 -0.00116 -0.00312 -1.08453 D7 -1.01627 0.00012 0.00195 0.00160 0.00354 -1.01273 D8 1.08142 0.00010 0.00196 0.00116 0.00312 1.08453 D9 -3.11396 0.00014 0.00193 0.00204 0.00397 -3.10999 D10 -1.55499 -0.00004 0.00066 -0.00440 -0.00373 -1.55873 D11 1.55499 0.00004 -0.00066 0.00440 0.00373 1.55873 D12 0.56924 0.00007 0.00158 -0.00255 -0.00096 0.56828 D13 -2.60396 0.00014 0.00025 0.00624 0.00650 -2.59746 D14 2.60396 -0.00014 -0.00025 -0.00624 -0.00650 2.59746 D15 -0.56924 -0.00007 -0.00158 0.00255 0.00096 -0.56828 D16 3.10828 0.00005 -0.00096 0.00485 0.00389 3.11217 D17 -0.03962 0.00006 -0.00189 0.00680 0.00492 -0.03471 D18 -0.00250 -0.00003 0.00032 -0.00375 -0.00343 -0.00593 D19 3.13278 -0.00002 -0.00061 -0.00180 -0.00240 3.13038 D20 -3.10828 -0.00005 0.00096 -0.00485 -0.00389 -3.11217 D21 0.03962 -0.00006 0.00189 -0.00680 -0.00492 0.03471 D22 0.00250 0.00003 -0.00032 0.00375 0.00343 0.00593 D23 -3.13278 0.00002 0.00061 0.00180 0.00240 -3.13038 D24 0.00014 0.00002 -0.00043 0.00206 0.00162 0.00176 D25 3.13619 0.00003 -0.00047 0.00285 0.00237 3.13857 D26 -3.13513 0.00000 0.00049 0.00010 0.00059 -3.13453 D27 0.00093 0.00002 0.00045 0.00089 0.00134 0.00227 D28 0.00226 -0.00000 0.00054 -0.00026 0.00028 0.00254 D29 3.13695 0.00003 0.00010 0.00161 0.00171 3.13866 D30 -3.13378 -0.00002 0.00058 -0.00105 -0.00046 -3.13425 D31 0.00090 0.00001 0.00014 0.00082 0.00096 0.00187 D32 -0.00226 0.00000 -0.00054 0.00026 -0.00028 -0.00254 D33 3.13378 0.00002 -0.00058 0.00105 0.00046 3.13425 D34 -3.13695 -0.00003 -0.00010 -0.00161 -0.00171 -3.13866 D35 -0.00090 -0.00001 -0.00014 -0.00082 -0.00096 -0.00187 D36 -0.00014 -0.00002 0.00043 -0.00206 -0.00162 -0.00176 D37 3.13513 -0.00000 -0.00049 -0.00010 -0.00059 3.13453 D38 -3.13619 -0.00003 0.00047 -0.00285 -0.00237 -3.13857 D39 -0.00093 -0.00002 -0.00045 -0.00089 -0.00134 -0.00227 Item Value Threshold Converged? Maximum Force 0.001138 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.011411 0.001800 NO RMS Displacement 0.003906 0.001200 NO Predicted change in Energy=-1.395640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051051 0.000000 0.008635 2 6 0 0.009444 0.000000 1.544196 3 1 0 1.044936 0.000000 1.893510 4 1 0 -0.487170 0.881709 1.955764 5 1 0 -0.487170 -0.881709 1.955764 6 6 0 -1.463972 0.000000 -0.526288 7 6 0 -2.140206 -1.198194 -0.766840 8 6 0 -3.453073 -1.201486 -1.226361 9 6 0 -4.115485 0.000000 -1.456580 10 6 0 -3.453073 1.201486 -1.226361 11 6 0 -2.140206 1.198194 -0.766840 12 1 0 -1.630344 2.141002 -0.596725 13 1 0 -3.957704 2.143224 -1.409039 14 1 0 -5.137284 0.000000 -1.817129 15 1 0 -3.957704 -2.143224 -1.409039 16 1 0 -1.630344 -2.141002 -0.596725 17 1 0 0.481421 -0.876327 -0.372304 18 1 0 0.481421 0.876327 -0.372304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536752 0.000000 3 H 2.180354 1.092824 0.000000 4 H 2.181496 1.092440 1.768795 0.000000 5 H 2.181496 1.092440 1.768795 1.763418 0.000000 6 C 1.510791 2.541232 3.485692 2.809295 2.809295 7 C 2.530138 3.376026 4.319521 3.804090 3.200823 8 C 3.813467 4.594407 5.604395 4.823091 4.361738 9 C 4.320472 5.100951 6.152484 5.058278 5.058278 10 C 3.813467 4.594407 5.604395 4.361738 4.823091 11 C 2.530138 3.376026 4.319521 3.200823 3.804090 12 H 2.728464 3.443304 4.235834 3.067225 4.118111 13 H 4.676018 5.390108 6.366054 4.995791 5.702344 14 H 5.403996 6.147138 7.210318 6.052743 6.052743 15 H 4.676018 5.390108 6.366054 5.702344 4.995791 16 H 2.728464 3.443304 4.235834 4.118111 3.067225 17 H 1.093888 2.159556 2.493874 3.073884 2.521527 18 H 1.093888 2.159556 2.493874 2.521527 3.073884 6 7 8 9 10 6 C 0.000000 7 C 1.396720 0.000000 8 C 2.426971 1.390967 0.000000 9 C 2.809976 2.411045 1.391172 0.000000 10 C 2.426971 2.773669 2.402971 1.391172 0.000000 11 C 1.396720 2.396387 2.773669 2.411045 1.390967 12 H 2.148612 3.382178 3.858887 3.391043 2.145105 13 H 3.404608 3.857563 3.387493 2.149550 1.083926 14 H 3.893518 3.394296 2.151544 1.083544 2.151544 15 H 3.404608 2.146811 1.083926 2.149550 3.387493 16 H 2.148612 1.085259 2.145105 3.391043 3.858887 17 H 2.139210 2.670616 4.039231 4.803661 4.530669 18 H 2.139210 3.366337 4.530669 4.803661 4.039231 11 12 13 14 15 11 C 0.000000 12 H 1.085259 0.000000 13 H 2.146811 2.465048 0.000000 14 H 3.394296 4.286246 2.480193 0.000000 15 H 3.857563 4.942778 4.286449 2.480193 0.000000 16 H 3.382178 4.282005 4.942778 4.286246 2.465048 17 H 3.366337 3.689742 5.467938 5.867309 4.731351 18 H 2.670616 2.471704 4.731351 5.867309 5.467938 16 17 18 16 H 0.000000 17 H 2.471704 0.000000 18 H 3.689742 1.752654 0.000000 Stoichiometry C8H10 Framework group CS[SG(C4H2),X(C4H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192700 1.999731 -0.000000 2 6 0 1.236661 2.564120 -0.000000 3 1 0 1.224275 3.656874 -0.000000 4 1 0 1.789183 2.231355 0.881709 5 1 0 1.789183 2.231355 -0.881709 6 6 0 -0.230815 0.489421 0.000000 7 6 0 -0.234459 -0.228315 -1.198194 8 6 0 -0.234459 -1.619278 -1.201486 9 6 0 -0.232917 -2.320554 0.000000 10 6 0 -0.234459 -1.619278 1.201486 11 6 0 -0.234459 -0.228315 1.198194 12 1 0 -0.242335 0.309121 2.141002 13 1 0 -0.240170 -2.155925 2.143224 14 1 0 -0.235659 -3.404095 0.000000 15 1 0 -0.240170 -2.155925 -2.143224 16 1 0 -0.242335 0.309121 -2.141002 17 1 0 -0.728159 2.376460 -0.876327 18 1 0 -0.728159 2.376460 0.876327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5672615 1.4589825 1.2114506 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 116 symmetry adapted cartesian basis functions of A" symmetry. There are 164 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1868852934 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+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= 276 RedAO= T EigKep= 2.82D-06 NBF= 164 112 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 164 112 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146416/Gau-2717540.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001024 Ang= -0.12 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') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (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) = -310.970835373 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0046 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 0.000176702 -0.000000000 0.000176892 2 6 0.000056079 -0.000000000 -0.000011695 3 1 0.000022557 -0.000000000 0.000048535 4 1 0.000001989 -0.000010773 -0.000003101 5 1 0.000001989 0.000010773 -0.000003101 6 6 -0.000073905 -0.000000000 -0.000462242 7 6 0.000008575 -0.000039767 0.000122883 8 6 -0.000064642 0.000036067 -0.000004831 9 6 -0.000009014 -0.000000000 0.000023109 10 6 -0.000064642 -0.000036067 -0.000004831 11 6 0.000008575 0.000039767 0.000122883 12 1 -0.000020173 -0.000025308 0.000017589 13 1 0.000015250 0.000000789 -0.000021264 14 1 0.000021618 -0.000000000 -0.000014620 15 1 0.000015250 -0.000000789 -0.000021264 16 1 -0.000020173 0.000025308 0.000017589 17 1 -0.000038018 -0.000013987 0.000008734 18 1 -0.000038018 0.000013987 0.000008734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462242 RMS 0.000079510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251904 RMS 0.000038194 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.22D-05 DEPred=-1.40D-05 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.6847D-02 Trust test= 8.72D-01 RLast= 2.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01256 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01781 Eigenvalues --- 0.01797 0.03872 0.04631 0.05437 0.05457 Eigenvalues --- 0.09400 0.12830 0.14406 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16106 Eigenvalues --- 0.20390 0.22000 0.22015 0.23026 0.24992 Eigenvalues --- 0.27547 0.29088 0.34402 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34838 0.34967 0.38201 0.38467 0.41723 Eigenvalues --- 0.41790 0.41790 0.46701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.67154816D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68047 0.41012 -0.09060 Iteration 1 RMS(Cart)= 0.00053136 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000235 ClnCor: largest displacement from symmetrization is 5.05D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90404 0.00003 0.00037 -0.00027 0.00010 2.90414 R2 2.85498 0.00025 0.00110 -0.00048 0.00062 2.85560 R3 2.06715 -0.00001 -0.00030 0.00028 -0.00002 2.06713 R4 2.06715 -0.00001 -0.00030 0.00028 -0.00002 2.06713 R5 2.06514 0.00004 -0.00001 0.00008 0.00007 2.06521 R6 2.06441 -0.00001 -0.00011 0.00009 -0.00002 2.06439 R7 2.06441 -0.00001 -0.00011 0.00009 -0.00002 2.06439 R8 2.63942 0.00001 0.00022 -0.00021 0.00001 2.63943 R9 2.63942 0.00001 0.00022 -0.00021 0.00001 2.63943 R10 2.62855 0.00005 0.00023 -0.00015 0.00009 2.62863 R11 2.05084 -0.00003 0.00002 -0.00008 -0.00006 2.05078 R12 2.62893 -0.00003 0.00025 -0.00031 -0.00005 2.62888 R13 2.04832 -0.00000 0.00009 -0.00010 -0.00001 2.04831 R14 2.62893 -0.00003 0.00025 -0.00031 -0.00005 2.62888 R15 2.04760 -0.00002 0.00008 -0.00011 -0.00003 2.04757 R16 2.62855 0.00005 0.00023 -0.00015 0.00009 2.62863 R17 2.04832 -0.00000 0.00009 -0.00010 -0.00001 2.04831 R18 2.05084 -0.00003 0.00002 -0.00008 -0.00006 2.05078 A1 1.97209 0.00013 -0.00023 0.00061 0.00037 1.97246 A2 1.90584 -0.00003 -0.00031 0.00027 -0.00005 1.90579 A3 1.90584 -0.00003 -0.00031 0.00027 -0.00005 1.90579 A4 1.90915 -0.00005 0.00034 -0.00060 -0.00027 1.90889 A5 1.90915 -0.00005 0.00034 -0.00060 -0.00027 1.90889 A6 1.85830 0.00004 0.00023 0.00002 0.00025 1.85855 A7 1.93552 0.00006 0.00041 -0.00014 0.00027 1.93579 A8 1.93752 -0.00001 -0.00062 0.00057 -0.00006 1.93746 A9 1.93752 -0.00001 -0.00062 0.00057 -0.00006 1.93746 A10 1.88633 -0.00002 0.00023 -0.00027 -0.00005 1.88628 A11 1.88633 -0.00002 0.00023 -0.00027 -0.00005 1.88628 A12 1.87845 -0.00000 0.00042 -0.00050 -0.00007 1.87838 A13 2.11037 0.00001 -0.00007 0.00004 -0.00003 2.11034 A14 2.11037 0.00001 -0.00007 0.00004 -0.00003 2.11034 A15 2.06219 -0.00001 0.00007 -0.00009 -0.00002 2.06217 A16 2.11286 -0.00000 -0.00001 0.00000 -0.00001 2.11285 A17 2.08381 -0.00000 0.00001 -0.00001 -0.00000 2.08380 A18 2.08651 0.00000 -0.00000 0.00001 0.00001 2.08652 A19 2.09676 0.00001 -0.00009 0.00012 0.00004 2.09679 A20 2.09111 -0.00001 0.00019 -0.00024 -0.00005 2.09106 A21 2.09531 0.00000 -0.00010 0.00012 0.00001 2.09532 A22 2.08493 -0.00000 0.00013 -0.00015 -0.00003 2.08491 A23 2.09912 0.00000 -0.00006 0.00008 0.00001 2.09913 A24 2.09912 0.00000 -0.00006 0.00008 0.00001 2.09913 A25 2.09676 0.00001 -0.00009 0.00012 0.00004 2.09679 A26 2.09531 0.00000 -0.00010 0.00012 0.00001 2.09532 A27 2.09111 -0.00001 0.00019 -0.00024 -0.00005 2.09106 A28 2.11286 -0.00000 -0.00001 0.00000 -0.00001 2.11285 A29 2.08381 -0.00000 0.00001 -0.00001 -0.00000 2.08380 A30 2.08651 0.00000 -0.00000 0.00001 0.00001 2.08652 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04433 0.00001 0.00014 -0.00006 0.00008 -1.04425 D3 1.04433 -0.00001 -0.00014 0.00006 -0.00008 1.04425 D4 1.01273 0.00000 -0.00005 0.00017 0.00012 1.01285 D5 3.10999 0.00001 0.00010 0.00010 0.00020 3.11019 D6 -1.08453 -0.00000 -0.00019 0.00023 0.00004 -1.08449 D7 -1.01273 -0.00000 0.00005 -0.00017 -0.00012 -1.01285 D8 1.08453 0.00000 0.00019 -0.00023 -0.00004 1.08449 D9 -3.10999 -0.00001 -0.00010 -0.00010 -0.00020 -3.11019 D10 -1.55873 0.00003 0.00160 0.00032 0.00192 -1.55681 D11 1.55873 -0.00003 -0.00160 -0.00032 -0.00192 1.55681 D12 0.56828 0.00004 0.00127 0.00065 0.00192 0.57020 D13 -2.59746 -0.00002 -0.00192 0.00001 -0.00192 -2.59937 D14 2.59746 0.00002 0.00192 -0.00001 0.00192 2.59937 D15 -0.56828 -0.00004 -0.00127 -0.00065 -0.00192 -0.57020 D16 3.11217 -0.00001 -0.00182 0.00063 -0.00119 3.11098 D17 -0.03471 -0.00002 -0.00271 0.00107 -0.00164 -0.03634 D18 -0.00593 0.00005 0.00129 0.00125 0.00254 -0.00339 D19 3.13038 0.00004 0.00040 0.00170 0.00209 3.13247 D20 -3.11217 0.00001 0.00182 -0.00063 0.00119 -3.11098 D21 0.03471 0.00002 0.00271 -0.00107 0.00164 0.03634 D22 0.00593 -0.00005 -0.00129 -0.00125 -0.00254 0.00339 D23 -3.13038 -0.00004 -0.00040 -0.00170 -0.00209 -3.13247 D24 0.00176 -0.00002 -0.00078 -0.00020 -0.00098 0.00078 D25 3.13857 -0.00003 -0.00105 -0.00026 -0.00131 3.13726 D26 -3.13453 -0.00001 0.00011 -0.00065 -0.00054 -3.13507 D27 0.00227 -0.00002 -0.00015 -0.00071 -0.00086 0.00141 D28 0.00254 -0.00001 0.00024 -0.00088 -0.00064 0.00191 D29 3.13866 -0.00001 -0.00049 -0.00002 -0.00051 3.13815 D30 -3.13425 -0.00000 0.00050 -0.00081 -0.00031 -3.13456 D31 0.00187 -0.00000 -0.00022 0.00004 -0.00018 0.00169 D32 -0.00254 0.00001 -0.00024 0.00088 0.00064 -0.00191 D33 3.13425 0.00000 -0.00050 0.00081 0.00031 3.13456 D34 -3.13866 0.00001 0.00049 0.00002 0.00051 -3.13815 D35 -0.00187 0.00000 0.00022 -0.00004 0.00018 -0.00169 D36 -0.00176 0.00002 0.00078 0.00020 0.00098 -0.00078 D37 3.13453 0.00001 -0.00011 0.00065 0.00054 3.13507 D38 -3.13857 0.00003 0.00105 0.00026 0.00131 -3.13726 D39 -0.00227 0.00002 0.00015 0.00071 0.00086 -0.00141 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002983 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-8.016907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050562 0.000000 0.008338 2 6 0 0.009245 0.000000 1.543977 3 1 0 1.044525 0.000000 1.894043 4 1 0 -0.487633 0.881676 1.955264 5 1 0 -0.487633 -0.881676 1.955264 6 6 0 -1.463348 0.000000 -0.527867 7 6 0 -2.140167 -1.198191 -0.766815 8 6 0 -3.453169 -1.201452 -1.226087 9 6 0 -4.115502 0.000000 -1.456539 10 6 0 -3.453169 1.201452 -1.226087 11 6 0 -2.140167 1.198191 -0.766815 12 1 0 -1.630567 2.140985 -0.596048 13 1 0 -3.957808 2.143202 -1.408657 14 1 0 -5.137197 0.000000 -1.817324 15 1 0 -3.957808 -2.143202 -1.408657 16 1 0 -1.630567 -2.140985 -0.596048 17 1 0 0.481983 -0.876401 -0.372306 18 1 0 0.481983 0.876401 -0.372306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536804 0.000000 3 H 2.180620 1.092864 0.000000 4 H 2.181492 1.092427 1.768787 0.000000 5 H 2.181492 1.092427 1.768787 1.763351 0.000000 6 C 1.511119 2.541863 3.486413 2.809860 2.809860 7 C 2.530410 3.375707 4.319502 3.803476 3.200120 8 C 3.813794 4.594023 5.604280 4.822326 4.360924 9 C 4.320833 5.100650 6.152420 5.057587 5.057587 10 C 3.813794 4.594023 5.604280 4.360924 4.822326 11 C 2.530410 3.375707 4.319502 3.200120 3.803476 12 H 2.728647 3.442747 4.235621 3.066162 4.117277 13 H 4.676297 5.389700 6.365884 4.994950 5.701575 14 H 5.404341 6.146886 7.210266 6.052126 6.052126 15 H 4.676297 5.389700 6.365884 5.701575 4.994950 16 H 2.728647 3.442747 4.235621 4.117277 3.066162 17 H 1.093879 2.159560 2.494167 3.073853 2.521461 18 H 1.093879 2.159560 2.494167 2.521461 3.073853 6 7 8 9 10 6 C 0.000000 7 C 1.396725 0.000000 8 C 2.427012 1.391012 0.000000 9 C 2.810044 2.411084 1.391143 0.000000 10 C 2.427012 2.773660 2.402904 1.391143 0.000000 11 C 1.396725 2.396382 2.773660 2.411084 1.391012 12 H 2.148587 3.382152 3.858849 3.391041 2.145122 13 H 3.404619 3.857549 3.387433 2.149528 1.083921 14 H 3.893567 3.394322 2.151511 1.083526 2.151511 15 H 3.404619 2.146817 1.083921 2.149528 3.387433 16 H 2.148587 1.085225 2.145122 3.391041 3.858849 17 H 2.139297 2.671115 4.039804 4.804217 4.531207 18 H 2.139297 3.366785 4.531207 4.804217 4.039804 11 12 13 14 15 11 C 0.000000 12 H 1.085225 0.000000 13 H 2.146817 2.465033 0.000000 14 H 3.394322 4.286232 2.480178 0.000000 15 H 3.857549 4.942736 4.286403 2.480178 0.000000 16 H 3.382152 4.281970 4.942736 4.286232 2.465033 17 H 3.366785 3.690196 5.468433 5.867822 4.731865 18 H 2.671115 2.472266 4.731865 5.867822 5.468433 16 17 18 16 H 0.000000 17 H 2.472266 0.000000 18 H 3.690196 1.752802 0.000000 Stoichiometry C8H10 Framework group CS[SG(C4H2),X(C4H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192600 2.000111 -0.000000 2 6 0 1.237176 2.563588 -0.000000 3 1 0 1.225791 3.656393 -0.000000 4 1 0 1.789454 2.230371 0.881676 5 1 0 1.789454 2.230371 -0.881676 6 6 0 -0.232272 0.489513 -0.000000 7 6 0 -0.234354 -0.228245 -1.198191 8 6 0 -0.234354 -1.619253 -1.201452 9 6 0 -0.233198 -2.320531 0.000000 10 6 0 -0.234354 -1.619253 1.201452 11 6 0 -0.234354 -0.228245 1.198191 12 1 0 -0.241418 0.309160 2.140985 13 1 0 -0.240068 -2.155872 2.143202 14 1 0 -0.236416 -3.404052 0.000000 15 1 0 -0.240068 -2.155872 -2.143202 16 1 0 -0.241418 0.309160 -2.140985 17 1 0 -0.727728 2.377113 -0.876401 18 1 0 -0.727728 2.377113 0.876401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5665263 1.4589753 1.2115107 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 116 symmetry adapted cartesian basis functions of A" symmetry. There are 164 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1799350743 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+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= 276 RedAO= T EigKep= 2.82D-06 NBF= 164 112 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 164 112 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146416/Gau-2717540.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000068 Ang= 0.01 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') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (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) = -310.970836014 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0046 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 0.000084075 -0.000000000 0.000051861 2 6 0.000004159 0.000000000 -0.000033783 3 1 0.000004592 -0.000000000 0.000007430 4 1 -0.000000323 -0.000001469 0.000002246 5 1 -0.000000323 0.000001469 0.000002246 6 6 -0.000098552 -0.000000000 0.000009494 7 6 0.000029605 -0.000012569 -0.000015480 8 6 -0.000012263 0.000008865 -0.000011711 9 6 -0.000004071 -0.000000000 0.000022750 10 6 -0.000012263 -0.000008865 -0.000011711 11 6 0.000029605 0.000012569 -0.000015480 12 1 -0.000005236 -0.000004555 -0.000001409 13 1 0.000003758 0.000003981 0.000002112 14 1 0.000006401 -0.000000000 -0.000008485 15 1 0.000003758 -0.000003981 0.000002112 16 1 -0.000005236 0.000004555 -0.000001409 17 1 -0.000013843 -0.000002308 -0.000000391 18 1 -0.000013843 0.000002308 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098552 RMS 0.000021646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071491 RMS 0.000009959 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.40D-07 DEPred=-8.02D-07 R= 7.99D-01 Trust test= 7.99D-01 RLast= 7.87D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01588 0.01747 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01788 Eigenvalues --- 0.02106 0.03870 0.04704 0.05435 0.05458 Eigenvalues --- 0.09368 0.12831 0.14407 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16089 Eigenvalues --- 0.20491 0.22000 0.22011 0.22695 0.24990 Eigenvalues --- 0.26729 0.28256 0.34400 0.34793 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34817 0.34945 0.38201 0.38494 0.41675 Eigenvalues --- 0.41790 0.41790 0.47012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.32242467D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84073 0.14873 0.00784 0.00271 Iteration 1 RMS(Cart)= 0.00026572 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 6.22D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90414 -0.00002 0.00006 -0.00012 -0.00006 2.90408 R2 2.85560 0.00007 -0.00002 0.00030 0.00028 2.85589 R3 2.06713 -0.00000 -0.00002 0.00001 -0.00002 2.06712 R4 2.06713 -0.00000 -0.00002 0.00001 -0.00002 2.06712 R5 2.06521 0.00001 -0.00001 0.00004 0.00002 2.06524 R6 2.06439 -0.00000 -0.00001 0.00001 -0.00000 2.06438 R7 2.06439 -0.00000 -0.00001 0.00001 -0.00000 2.06438 R8 2.63943 -0.00000 -0.00003 0.00003 -0.00000 2.63942 R9 2.63943 -0.00000 -0.00003 0.00003 -0.00000 2.63942 R10 2.62863 0.00001 -0.00002 0.00004 0.00002 2.62866 R11 2.05078 -0.00001 -0.00000 -0.00002 -0.00002 2.05076 R12 2.62888 -0.00000 -0.00001 0.00000 -0.00001 2.62887 R13 2.04831 0.00000 -0.00000 0.00001 0.00000 2.04832 R14 2.62888 -0.00000 -0.00001 0.00000 -0.00001 2.62887 R15 2.04757 -0.00000 0.00000 -0.00001 -0.00001 2.04756 R16 2.62863 0.00001 -0.00002 0.00004 0.00002 2.62866 R17 2.04831 0.00000 -0.00000 0.00001 0.00000 2.04832 R18 2.05078 -0.00001 -0.00000 -0.00002 -0.00002 2.05076 A1 1.97246 0.00003 -0.00013 0.00026 0.00013 1.97260 A2 1.90579 -0.00000 0.00002 -0.00002 0.00001 1.90580 A3 1.90579 -0.00000 0.00002 -0.00002 0.00001 1.90580 A4 1.90889 -0.00002 0.00001 -0.00013 -0.00012 1.90876 A5 1.90889 -0.00002 0.00001 -0.00013 -0.00012 1.90876 A6 1.85855 0.00001 0.00007 0.00003 0.00009 1.85864 A7 1.93579 0.00001 -0.00003 0.00010 0.00006 1.93585 A8 1.93746 0.00000 -0.00004 0.00004 -0.00000 1.93746 A9 1.93746 0.00000 -0.00004 0.00004 -0.00000 1.93746 A10 1.88628 -0.00000 0.00003 -0.00005 -0.00002 1.88626 A11 1.88628 -0.00000 0.00003 -0.00005 -0.00002 1.88626 A12 1.87838 -0.00000 0.00006 -0.00008 -0.00002 1.87835 A13 2.11034 -0.00000 -0.00002 0.00001 -0.00001 2.11033 A14 2.11034 -0.00000 -0.00002 0.00001 -0.00001 2.11033 A15 2.06217 0.00001 0.00004 -0.00001 0.00004 2.06221 A16 2.11285 -0.00001 -0.00002 -0.00000 -0.00003 2.11282 A17 2.08380 0.00001 0.00001 0.00002 0.00003 2.08383 A18 2.08652 0.00000 0.00001 -0.00001 -0.00000 2.08652 A19 2.09679 0.00000 -0.00001 0.00001 0.00000 2.09680 A20 2.09106 -0.00001 0.00002 -0.00006 -0.00004 2.09102 A21 2.09532 0.00001 -0.00002 0.00005 0.00003 2.09535 A22 2.08491 0.00000 0.00002 -0.00001 0.00001 2.08491 A23 2.09913 -0.00000 -0.00001 0.00000 -0.00001 2.09913 A24 2.09913 -0.00000 -0.00001 0.00000 -0.00001 2.09913 A25 2.09679 0.00000 -0.00001 0.00001 0.00000 2.09680 A26 2.09532 0.00001 -0.00002 0.00005 0.00003 2.09535 A27 2.09106 -0.00001 0.00002 -0.00006 -0.00004 2.09102 A28 2.11285 -0.00001 -0.00002 -0.00000 -0.00003 2.11282 A29 2.08380 0.00001 0.00001 0.00002 0.00003 2.08383 A30 2.08652 0.00000 0.00001 -0.00001 -0.00000 2.08652 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04425 0.00000 -0.00001 0.00003 0.00002 -1.04423 D3 1.04425 -0.00000 0.00001 -0.00003 -0.00002 1.04423 D4 1.01285 0.00000 0.00005 0.00001 0.00006 1.01291 D5 3.11019 0.00000 0.00004 0.00004 0.00008 3.11027 D6 -1.08449 0.00000 0.00006 -0.00002 0.00004 -1.08445 D7 -1.01285 -0.00000 -0.00005 -0.00001 -0.00006 -1.01291 D8 1.08449 -0.00000 -0.00006 0.00002 -0.00004 1.08445 D9 -3.11019 -0.00000 -0.00004 -0.00004 -0.00008 -3.11027 D10 -1.55681 -0.00001 -0.00028 -0.00006 -0.00034 -1.55715 D11 1.55681 0.00001 0.00028 0.00006 0.00034 1.55715 D12 0.57020 -0.00000 -0.00032 -0.00001 -0.00033 0.56987 D13 -2.59937 0.00001 0.00023 0.00012 0.00035 -2.59902 D14 2.59937 -0.00001 -0.00023 -0.00012 -0.00035 2.59902 D15 -0.57020 0.00000 0.00032 0.00001 0.00033 -0.56987 D16 3.11098 0.00000 0.00017 0.00014 0.00030 3.11128 D17 -0.03634 0.00001 0.00024 0.00014 0.00038 -0.03596 D18 -0.00339 -0.00001 -0.00037 0.00001 -0.00036 -0.00375 D19 3.13247 -0.00001 -0.00030 0.00002 -0.00028 3.13219 D20 -3.11098 -0.00000 -0.00017 -0.00014 -0.00030 -3.11128 D21 0.03634 -0.00001 -0.00024 -0.00014 -0.00038 0.03596 D22 0.00339 0.00001 0.00037 -0.00001 0.00036 0.00375 D23 -3.13247 0.00001 0.00030 -0.00002 0.00028 -3.13219 D24 0.00078 0.00000 0.00015 -0.00007 0.00007 0.00085 D25 3.13726 0.00000 0.00019 -0.00014 0.00005 3.13731 D26 -3.13507 -0.00000 0.00007 -0.00008 -0.00001 -3.13508 D27 0.00141 0.00000 0.00011 -0.00015 -0.00004 0.00137 D28 0.00191 0.00000 0.00009 0.00014 0.00023 0.00213 D29 3.13815 -0.00000 0.00006 -0.00031 -0.00025 3.13790 D30 -3.13456 0.00000 0.00004 0.00021 0.00025 -3.13431 D31 0.00169 -0.00000 0.00002 -0.00024 -0.00023 0.00146 D32 -0.00191 -0.00000 -0.00009 -0.00014 -0.00023 -0.00213 D33 3.13456 -0.00000 -0.00004 -0.00021 -0.00025 3.13431 D34 -3.13815 0.00000 -0.00006 0.00031 0.00025 -3.13790 D35 -0.00169 0.00000 -0.00002 0.00024 0.00023 -0.00146 D36 -0.00078 -0.00000 -0.00015 0.00007 -0.00007 -0.00085 D37 3.13507 0.00000 -0.00007 0.00008 0.00001 3.13508 D38 -3.13726 -0.00000 -0.00019 0.00014 -0.00005 -3.13731 D39 -0.00141 -0.00000 -0.00011 0.00015 0.00004 -0.00137 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-3.660743D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5111 -DE/DX = 0.0001 ! ! R3 R(1,17) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0924 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R9 R(6,11) 1.3967 -DE/DX = 0.0 ! ! R10 R(7,8) 1.391 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0852 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3911 -DE/DX = 0.0 ! ! R13 R(8,15) 1.0839 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3911 -DE/DX = 0.0 ! ! R15 R(9,14) 1.0835 -DE/DX = 0.0 ! ! R16 R(10,11) 1.391 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0839 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.0139 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.1939 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.1939 -DE/DX = 0.0 ! ! A4 A(6,1,17) 109.3711 -DE/DX = 0.0 ! ! A5 A(6,1,18) 109.3711 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.4871 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9126 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0083 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0083 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.0758 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0758 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6232 -DE/DX = 0.0 ! ! A13 A(1,6,7) 120.9138 -DE/DX = 0.0 ! ! A14 A(1,6,11) 120.9138 -DE/DX = 0.0 ! ! A15 A(7,6,11) 118.1537 -DE/DX = 0.0 ! ! A16 A(6,7,8) 121.0573 -DE/DX = 0.0 ! ! A17 A(6,7,16) 119.3932 -DE/DX = 0.0 ! ! A18 A(8,7,16) 119.5487 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.1374 -DE/DX = 0.0 ! ! A20 A(7,8,15) 119.8088 -DE/DX = 0.0 ! ! A21 A(9,8,15) 120.0531 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.4564 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.2715 -DE/DX = 0.0 ! ! A24 A(10,9,14) 120.2715 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.1374 -DE/DX = 0.0 ! ! A26 A(9,10,13) 120.0531 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.8088 -DE/DX = 0.0 ! ! A28 A(6,11,10) 121.0573 -DE/DX = 0.0 ! ! A29 A(6,11,12) 119.3932 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.5487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.8311 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.8311 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 58.0321 -DE/DX = 0.0 ! ! D5 D(17,1,2,4) 178.201 -DE/DX = 0.0 ! ! D6 D(17,1,2,5) -62.1368 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -58.0321 -DE/DX = 0.0 ! ! D8 D(18,1,2,4) 62.1368 -DE/DX = 0.0 ! ! D9 D(18,1,2,5) -178.201 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -89.1985 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 89.1985 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) 32.6699 -DE/DX = 0.0 ! ! D13 D(17,1,6,11) -148.9331 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 148.9331 -DE/DX = 0.0 ! ! D15 D(18,1,6,11) -32.6699 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 178.2462 -DE/DX = 0.0 ! ! D17 D(1,6,7,16) -2.0823 -DE/DX = 0.0 ! ! D18 D(11,6,7,8) -0.194 -DE/DX = 0.0 ! ! D19 D(11,6,7,16) 179.4775 -DE/DX = 0.0 ! ! D20 D(1,6,11,10) -178.2462 -DE/DX = 0.0 ! ! D21 D(1,6,11,12) 2.0823 -DE/DX = 0.0 ! ! D22 D(7,6,11,10) 0.194 -DE/DX = 0.0 ! ! D23 D(7,6,11,12) -179.4775 -DE/DX = 0.0 ! ! D24 D(6,7,8,9) 0.0447 -DE/DX = 0.0 ! ! D25 D(6,7,8,15) 179.7516 -DE/DX = 0.0 ! ! D26 D(16,7,8,9) -179.6263 -DE/DX = 0.0 ! ! D27 D(16,7,8,15) 0.0806 -DE/DX = 0.0 ! ! D28 D(7,8,9,10) 0.1092 -DE/DX = 0.0 ! ! D29 D(7,8,9,14) 179.8028 -DE/DX = 0.0 ! ! D30 D(15,8,9,10) -179.5971 -DE/DX = 0.0 ! ! D31 D(15,8,9,14) 0.0966 -DE/DX = 0.0 ! ! D32 D(8,9,10,11) -0.1092 -DE/DX = 0.0 ! ! D33 D(8,9,10,13) 179.5971 -DE/DX = 0.0 ! ! D34 D(14,9,10,11) -179.8028 -DE/DX = 0.0 ! ! D35 D(14,9,10,13) -0.0966 -DE/DX = 0.0 ! ! D36 D(9,10,11,6) -0.0447 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 179.6263 -DE/DX = 0.0 ! ! D38 D(13,10,11,6) -179.7516 -DE/DX = 0.0 ! ! D39 D(13,10,11,12) -0.0806 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050562 0.000000 0.008338 2 6 0 0.009245 0.000000 1.543977 3 1 0 1.044525 0.000000 1.894043 4 1 0 -0.487633 0.881676 1.955264 5 1 0 -0.487633 -0.881676 1.955264 6 6 0 -1.463348 0.000000 -0.527867 7 6 0 -2.140167 -1.198191 -0.766815 8 6 0 -3.453169 -1.201452 -1.226087 9 6 0 -4.115502 0.000000 -1.456539 10 6 0 -3.453169 1.201452 -1.226087 11 6 0 -2.140167 1.198191 -0.766815 12 1 0 -1.630567 2.140985 -0.596048 13 1 0 -3.957808 2.143202 -1.408657 14 1 0 -5.137197 0.000000 -1.817324 15 1 0 -3.957808 -2.143202 -1.408657 16 1 0 -1.630567 -2.140985 -0.596048 17 1 0 0.481983 -0.876401 -0.372306 18 1 0 0.481983 0.876401 -0.372306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536804 0.000000 3 H 2.180620 1.092864 0.000000 4 H 2.181492 1.092427 1.768787 0.000000 5 H 2.181492 1.092427 1.768787 1.763351 0.000000 6 C 1.511119 2.541863 3.486413 2.809860 2.809860 7 C 2.530410 3.375707 4.319502 3.803476 3.200120 8 C 3.813794 4.594023 5.604280 4.822326 4.360924 9 C 4.320833 5.100650 6.152420 5.057587 5.057587 10 C 3.813794 4.594023 5.604280 4.360924 4.822326 11 C 2.530410 3.375707 4.319502 3.200120 3.803476 12 H 2.728647 3.442747 4.235621 3.066162 4.117277 13 H 4.676297 5.389700 6.365884 4.994950 5.701575 14 H 5.404341 6.146886 7.210266 6.052126 6.052126 15 H 4.676297 5.389700 6.365884 5.701575 4.994950 16 H 2.728647 3.442747 4.235621 4.117277 3.066162 17 H 1.093879 2.159560 2.494167 3.073853 2.521461 18 H 1.093879 2.159560 2.494167 2.521461 3.073853 6 7 8 9 10 6 C 0.000000 7 C 1.396725 0.000000 8 C 2.427012 1.391012 0.000000 9 C 2.810044 2.411084 1.391143 0.000000 10 C 2.427012 2.773660 2.402904 1.391143 0.000000 11 C 1.396725 2.396382 2.773660 2.411084 1.391012 12 H 2.148587 3.382152 3.858849 3.391041 2.145122 13 H 3.404619 3.857549 3.387433 2.149528 1.083921 14 H 3.893567 3.394322 2.151511 1.083526 2.151511 15 H 3.404619 2.146817 1.083921 2.149528 3.387433 16 H 2.148587 1.085225 2.145122 3.391041 3.858849 17 H 2.139297 2.671115 4.039804 4.804217 4.531207 18 H 2.139297 3.366785 4.531207 4.804217 4.039804 11 12 13 14 15 11 C 0.000000 12 H 1.085225 0.000000 13 H 2.146817 2.465033 0.000000 14 H 3.394322 4.286232 2.480178 0.000000 15 H 3.857549 4.942736 4.286403 2.480178 0.000000 16 H 3.382152 4.281970 4.942736 4.286232 2.465033 17 H 3.366785 3.690196 5.468433 5.867822 4.731865 18 H 2.671115 2.472266 4.731865 5.867822 5.468433 16 17 18 16 H 0.000000 17 H 2.472266 0.000000 18 H 3.690196 1.752802 0.000000 Stoichiometry C8H10 Framework group CS[SG(C4H2),X(C4H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192600 2.000111 -0.000000 2 6 0 1.237176 2.563588 -0.000000 3 1 0 1.225791 3.656393 -0.000000 4 1 0 1.789454 2.230371 0.881676 5 1 0 1.789454 2.230371 -0.881676 6 6 0 -0.232272 0.489513 -0.000000 7 6 0 -0.234354 -0.228245 -1.198191 8 6 0 -0.234354 -1.619253 -1.201452 9 6 0 -0.233198 -2.320531 0.000000 10 6 0 -0.234354 -1.619253 1.201452 11 6 0 -0.234354 -0.228245 1.198191 12 1 0 -0.241418 0.309160 2.140985 13 1 0 -0.240068 -2.155872 2.143202 14 1 0 -0.236416 -3.404052 0.000000 15 1 0 -0.240068 -2.155872 -2.143202 16 1 0 -0.241418 0.309160 -2.140985 17 1 0 -0.727728 2.377113 -0.876401 18 1 0 -0.727728 2.377113 0.876401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5665263 1.4589753 1.2115107 ********************************************************************** 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') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (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 -- -10.17993 -10.17371 -10.17310 -10.17304 -10.17111 Alpha occ. eigenvalues -- -10.17082 -10.17079 -10.16217 -0.86159 -0.78993 Alpha occ. eigenvalues -- -0.74784 -0.72578 -0.63652 -0.60848 -0.57997 Alpha occ. eigenvalues -- -0.51457 -0.47171 -0.46087 -0.43342 -0.42706 Alpha occ. eigenvalues -- -0.41966 -0.39973 -0.37684 -0.35642 -0.35594 Alpha occ. eigenvalues -- -0.33755 -0.33545 -0.25627 -0.24783 Alpha virt. eigenvalues -- -0.01474 -0.01436 0.00213 0.01630 0.02103 Alpha virt. eigenvalues -- 0.02867 0.03989 0.04375 0.05233 0.06183 Alpha virt. eigenvalues -- 0.06770 0.07303 0.07368 0.08702 0.09766 Alpha virt. eigenvalues -- 0.10590 0.10605 0.11925 0.12302 0.13407 Alpha virt. eigenvalues -- 0.14035 0.14737 0.15193 0.15280 0.16476 Alpha virt. eigenvalues -- 0.16536 0.17279 0.18485 0.18589 0.19273 Alpha virt. eigenvalues -- 0.19868 0.20326 0.20818 0.21480 0.22126 Alpha virt. eigenvalues -- 0.22255 0.23190 0.23572 0.24147 0.24301 Alpha virt. eigenvalues -- 0.25677 0.25772 0.27117 0.27813 0.27881 Alpha virt. eigenvalues -- 0.29010 0.32518 0.33377 0.33461 0.34257 Alpha virt. eigenvalues -- 0.35776 0.40883 0.42414 0.42822 0.45673 Alpha virt. eigenvalues -- 0.48676 0.49884 0.50669 0.51517 0.51888 Alpha virt. eigenvalues -- 0.52051 0.53014 0.53800 0.54903 0.55279 Alpha virt. eigenvalues -- 0.55717 0.55966 0.58818 0.61215 0.61529 Alpha virt. eigenvalues -- 0.62683 0.63183 0.63609 0.64573 0.65173 Alpha virt. eigenvalues -- 0.65329 0.65455 0.66942 0.69001 0.69002 Alpha virt. eigenvalues -- 0.69994 0.71044 0.73569 0.74305 0.75652 Alpha virt. eigenvalues -- 0.77180 0.78213 0.79371 0.79505 0.81257 Alpha virt. eigenvalues -- 0.81688 0.82742 0.83739 0.84017 0.84929 Alpha virt. eigenvalues -- 0.86137 0.86281 0.89949 0.91942 0.93224 Alpha virt. eigenvalues -- 1.00779 1.03195 1.05260 1.05502 1.09397 Alpha virt. eigenvalues -- 1.09491 1.14283 1.17397 1.17444 1.18917 Alpha virt. eigenvalues -- 1.23283 1.24819 1.26334 1.27733 1.29791 Alpha virt. eigenvalues -- 1.32022 1.32412 1.32818 1.32940 1.34277 Alpha virt. eigenvalues -- 1.36205 1.37197 1.38818 1.41222 1.46698 Alpha virt. eigenvalues -- 1.47497 1.50461 1.51328 1.54969 1.57011 Alpha virt. eigenvalues -- 1.58586 1.59928 1.63693 1.68177 1.69492 Alpha virt. eigenvalues -- 1.72945 1.75917 1.77883 1.78629 1.83086 Alpha virt. eigenvalues -- 1.87123 1.91775 1.95784 1.99632 2.00020 Alpha virt. eigenvalues -- 2.10611 2.16616 2.18842 2.19381 2.21118 Alpha virt. eigenvalues -- 2.24582 2.31567 2.33518 2.33696 2.35334 Alpha virt. eigenvalues -- 2.36746 2.37425 2.42998 2.47152 2.54811 Alpha virt. eigenvalues -- 2.58841 2.65555 2.66309 2.66460 2.68752 Alpha virt. eigenvalues -- 2.69232 2.73327 2.74777 2.75834 2.76022 Alpha virt. eigenvalues -- 2.78235 2.80046 2.84423 2.84658 2.86023 Alpha virt. eigenvalues -- 2.87572 2.88730 2.93979 2.97630 3.04617 Alpha virt. eigenvalues -- 3.05027 3.08460 3.10682 3.14230 3.17037 Alpha virt. eigenvalues -- 3.18169 3.23775 3.24563 3.25725 3.26533 Alpha virt. eigenvalues -- 3.27601 3.30321 3.30416 3.31003 3.31108 Alpha virt. eigenvalues -- 3.36097 3.38946 3.42076 3.42579 3.45558 Alpha virt. eigenvalues -- 3.48941 3.49459 3.49869 3.53329 3.55211 Alpha virt. eigenvalues -- 3.55664 3.57177 3.57921 3.61574 3.61686 Alpha virt. eigenvalues -- 3.64313 3.66304 3.67548 3.70986 3.71956 Alpha virt. eigenvalues -- 3.75708 3.75915 3.79034 3.79330 3.86587 Alpha virt. eigenvalues -- 3.88578 3.89999 3.94099 3.94248 3.96693 Alpha virt. eigenvalues -- 3.97906 4.09981 4.10942 4.22962 4.23117 Alpha virt. eigenvalues -- 4.24990 4.30299 4.44526 4.54014 4.58493 Alpha virt. eigenvalues -- 4.67338 4.83248 4.88421 5.30244 23.65026 Alpha virt. eigenvalues -- 23.90233 24.00728 24.02693 24.05997 24.09728 Alpha virt. eigenvalues -- 24.11512 24.18712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442048 0.148604 -0.041165 -0.034118 -0.034118 -0.197548 2 C 0.148604 5.070103 0.389253 0.424599 0.424599 0.029668 3 H -0.041165 0.389253 0.581029 -0.029787 -0.029787 0.036367 4 H -0.034118 0.424599 -0.029787 0.564416 -0.030205 -0.027995 5 H -0.034118 0.424599 -0.029787 -0.030205 0.564416 -0.027995 6 C -0.197548 0.029668 0.036367 -0.027995 -0.027995 5.349611 7 C 0.103891 0.013341 -0.004077 0.011610 0.005195 0.056724 8 C -0.110765 0.008447 0.000314 -0.003564 -0.000972 0.304430 9 C 0.034990 0.003192 -0.000282 0.001605 0.001605 -0.338533 10 C -0.110765 0.008447 0.000314 -0.000972 -0.003564 0.304430 11 C 0.103891 0.013341 -0.004077 0.005195 0.011610 0.056724 12 H -0.002025 -0.003142 -0.000199 0.000333 0.000114 -0.046051 13 H 0.001506 0.000133 -0.000001 0.000023 -0.000001 0.023111 14 H 0.001080 -0.000264 0.000000 -0.000000 -0.000000 -0.005910 15 H 0.001506 0.000133 -0.000001 -0.000001 0.000023 0.023111 16 H -0.002025 -0.003142 -0.000199 0.000114 0.000333 -0.046051 17 H 0.456337 -0.039474 -0.005071 0.007605 -0.006277 -0.101265 18 H 0.456337 -0.039474 -0.005071 -0.006277 0.007605 -0.101265 7 8 9 10 11 12 1 C 0.103891 -0.110765 0.034990 -0.110765 0.103891 -0.002025 2 C 0.013341 0.008447 0.003192 0.008447 0.013341 -0.003142 3 H -0.004077 0.000314 -0.000282 0.000314 -0.004077 -0.000199 4 H 0.011610 -0.003564 0.001605 -0.000972 0.005195 0.000333 5 H 0.005195 -0.000972 0.001605 -0.003564 0.011610 0.000114 6 C 0.056724 0.304430 -0.338533 0.304430 0.056724 -0.046051 7 C 5.714076 0.092312 0.166467 -0.346951 0.110348 0.040150 8 C 0.092312 5.295625 0.318161 0.273071 -0.346951 -0.010988 9 C 0.166467 0.318161 5.045243 0.318161 0.166467 0.026570 10 C -0.346951 0.273071 0.318161 5.295625 0.092312 -0.064910 11 C 0.110348 -0.346951 0.166467 0.092312 5.714076 0.392442 12 H 0.040150 -0.010988 0.026570 -0.064910 0.392442 0.594238 13 H -0.011006 0.025872 -0.067412 0.423027 -0.061121 -0.006453 14 H 0.033787 -0.080528 0.434091 -0.080528 0.033787 -0.000449 15 H -0.061121 0.423027 -0.067412 0.025872 -0.011006 0.000110 16 H 0.392442 -0.064910 0.026570 -0.010988 0.040150 -0.000464 17 H -0.000191 0.005685 0.001714 -0.005629 0.020477 -0.000029 18 H 0.020477 -0.005629 0.001714 0.005685 -0.000191 0.003085 13 14 15 16 17 18 1 C 0.001506 0.001080 0.001506 -0.002025 0.456337 0.456337 2 C 0.000133 -0.000264 0.000133 -0.003142 -0.039474 -0.039474 3 H -0.000001 0.000000 -0.000001 -0.000199 -0.005071 -0.005071 4 H 0.000023 -0.000000 -0.000001 0.000114 0.007605 -0.006277 5 H -0.000001 -0.000000 0.000023 0.000333 -0.006277 0.007605 6 C 0.023111 -0.005910 0.023111 -0.046051 -0.101265 -0.101265 7 C -0.011006 0.033787 -0.061121 0.392442 -0.000191 0.020477 8 C 0.025872 -0.080528 0.423027 -0.064910 0.005685 -0.005629 9 C -0.067412 0.434091 -0.067412 0.026570 0.001714 0.001714 10 C 0.423027 -0.080528 0.025872 -0.010988 -0.005629 0.005685 11 C -0.061121 0.033787 -0.011006 0.040150 0.020477 -0.000191 12 H -0.006453 -0.000449 0.000110 -0.000464 -0.000029 0.003085 13 H 0.596651 -0.005708 -0.000435 0.000110 0.000025 -0.000040 14 H -0.005708 0.596121 -0.005708 -0.000449 -0.000004 -0.000004 15 H -0.000435 -0.005708 0.596651 -0.006453 -0.000040 0.000025 16 H 0.000110 -0.000449 -0.006453 0.594238 0.003085 -0.000029 17 H 0.000025 -0.000004 -0.000040 0.003085 0.598192 -0.037137 18 H -0.000040 -0.000004 0.000025 -0.000029 -0.037137 0.598192 Mulliken charges: 1 1 C -0.217663 2 C -0.448361 3 H 0.112439 4 H 0.117417 5 H 0.117417 6 C 0.708436 7 C -0.337476 8 C -0.122638 9 C -0.072910 10 C -0.122638 11 C -0.337476 12 H 0.077666 13 H 0.081719 14 H 0.080687 15 H 0.081719 16 H 0.077666 17 H 0.101996 18 H 0.101996 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013671 2 C -0.101088 6 C 0.708436 7 C -0.259809 8 C -0.040918 9 C 0.007778 10 C -0.040918 11 C -0.259809 Electronic spatial extent (au): = 1041.9025 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0497 Y= 0.3911 Z= 0.0000 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4411 YY= -45.7574 ZZ= -45.7385 XY= -0.1237 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1288 YY= 2.5550 ZZ= 2.5738 XY= -0.1237 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6303 YYY= -6.7557 ZZZ= -0.0000 XYY= -1.4767 XXY= 4.4910 XXZ= -0.0000 XZZ= -0.7110 YZZ= -2.1171 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.4974 YYYY= -937.6681 ZZZZ= -307.2122 XXXY= -95.1125 XXXZ= -0.0000 YYYX= -89.3324 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -205.0314 XXZZ= -87.8952 YYZZ= -207.9416 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -29.6549 N-N= 3.401799350743D+02 E-N=-1.400914222939D+03 KE= 3.095349310214D+02 Symmetry A' KE= 2.249842952262D+02 Symmetry A" KE= 8.455063579521D+01 B after Tr= 0.007039 0.000000 0.000455 Rot= 1.000000 -0.000000 -0.000562 -0.000000 Ang= -0.06 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,6,B10,7,A9,8,D8,0 H,11,B11,6,A10,7,D9,0 H,10,B12,11,A11,6,D10,0 H,9,B13,10,A12,11,D11,0 H,8,B14,7,A13,6,D12,0 H,7,B15,8,A14,9,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.53680381 B2=1.09286392 B3=1.09242678 B4=1.09242678 B5=1.51111892 B6=1.39672543 B7=1.39101241 B8=1.39114326 B9=1.39114326 B10=1.39672543 B11=1.08522538 B12=1.0839207 B13=1.08352551 B14=1.0839207 B15=1.08522538 B16=1.09387926 B17=1.09387926 A1=110.91258015 A2=111.00833429 A3=111.00833429 A4=113.01388692 A5=120.91379264 A6=121.05732594 A7=120.13744817 A8=119.45637726 A9=118.15369458 A10=119.39317103 A11=119.80879653 A12=120.27145484 A13=119.80879653 A14=119.54869501 A15=109.19388995 A16=109.19388995 D1=120.16889585 D2=-120.16889585 D3=180. D4=-89.19851514 D5=178.24617315 D6=0.04468507 D7=0.10915966 D8=-0.19403598 D9=-179.47745226 D10=-179.75163102 D11=-179.80282551 D12=179.75163102 D13=-179.62629886 D14=58.03206875 D15=-58.03206875 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H10\BESSELMAN\03-Aug- 2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H10 ethyl benzene Cs conformer 2\\0,1\C,-0.0505620015,0.0000000001,0.00833752\C, 0.0092446568,0.0000000001,1.5439771645\H,1.0445249102,0.,1.8940433564\ H,-0.4876328449,0.8816755661,1.9552644315\H,-0.4876328451,-0.881675565 8,1.9552644315\C,-1.4633484324,0.0000000002,-0.5278666229\C,-2.1401670 592,-1.1981911349,-0.7668153373\C,-3.4531691064,-1.2014520669,-1.22608 70524\C,-4.1155017851,0.0000000004,-1.4565386321\C,-3.4531691062,1.201 4520677,-1.2260870524\C,-2.140167059,1.1981911355,-0.7668153373\H,-1.6 305670849,2.1409850457,-0.596047536\H,-3.9578080174,2.1432015125,-1.40 86566002\H,-5.1371971666,0.0000000005,-1.8173240009\H,-3.9578080178,-2 .1432015117,-1.4086566002\H,-1.6305670852,-2.1409850452,-0.5960475361\ H,0.48198256,-0.8764010833,-0.3723057088\H,0.4819825601,0.8764010834,- 0.3723057088\\Version=ES64L-G16RevC.01\State=1-A'\HF=-310.970836\RMSD= 6.334e-09\RMSF=2.165e-05\Dipole=0.1388081,0.,0.0692516\Quadrupole=1.33 41099,1.9135677,-3.2476776,0.,1.708482,0.\PG=CS [SG(C4H2),X(C4H8)]\\@ The archive entry for this job was punched. Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 10 minutes 46.1 seconds. Elapsed time: 0 days 0 hours 10 minutes 48.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:52:54 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/146416/Gau-2717540.chk" --------------------------------- C8H10 ethylbenzene Cs conformer 2 --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0505620015,0.0000000001,0.00833752 C,0,0.0092446568,0.0000000001,1.5439771645 H,0,1.0445249102,0.,1.8940433564 H,0,-0.4876328449,0.8816755661,1.9552644315 H,0,-0.4876328451,-0.8816755658,1.9552644315 C,0,-1.4633484324,0.0000000002,-0.5278666229 C,0,-2.1401670592,-1.1981911349,-0.7668153373 C,0,-3.4531691064,-1.2014520669,-1.2260870524 C,0,-4.1155017851,0.0000000004,-1.4565386321 C,0,-3.4531691062,1.2014520677,-1.2260870524 C,0,-2.140167059,1.1981911355,-0.7668153373 H,0,-1.6305670849,2.1409850457,-0.596047536 H,0,-3.9578080174,2.1432015125,-1.4086566002 H,0,-5.1371971666,0.0000000005,-1.8173240009 H,0,-3.9578080178,-2.1432015117,-1.4086566002 H,0,-1.6305670852,-2.1409850452,-0.5960475361 H,0,0.48198256,-0.8764010833,-0.3723057088 H,0,0.4819825601,0.8764010834,-0.3723057088 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5111 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0924 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0924 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3967 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.3967 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.391 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.0852 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3911 calculate D2E/DX2 analytically ! ! R13 R(8,15) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3911 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.0835 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.391 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0852 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.0139 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.1939 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 109.1939 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 109.3711 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 109.3711 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.4871 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.9126 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0083 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.0083 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.0758 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.0758 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.6232 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 120.9138 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 120.9138 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 118.1537 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 121.0573 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 119.3932 calculate D2E/DX2 analytically ! ! A18 A(8,7,16) 119.5487 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 120.1374 calculate D2E/DX2 analytically ! ! A20 A(7,8,15) 119.8088 calculate D2E/DX2 analytically ! ! A21 A(9,8,15) 120.0531 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 119.4564 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 120.2715 calculate D2E/DX2 analytically ! ! A24 A(10,9,14) 120.2715 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.1374 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 120.0531 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 119.8088 calculate D2E/DX2 analytically ! ! A28 A(6,11,10) 121.0573 calculate D2E/DX2 analytically ! ! A29 A(6,11,12) 119.3932 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 119.5487 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -59.8311 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 59.8311 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 58.0321 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,4) 178.201 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,5) -62.1368 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -58.0321 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,4) 62.1368 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,5) -178.201 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -89.1985 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 89.1985 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,7) 32.6699 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,11) -148.9331 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,7) 148.9331 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,11) -32.6699 calculate D2E/DX2 analytically ! ! D16 D(1,6,7,8) 178.2462 calculate D2E/DX2 analytically ! ! D17 D(1,6,7,16) -2.0823 calculate D2E/DX2 analytically ! ! D18 D(11,6,7,8) -0.194 calculate D2E/DX2 analytically ! ! D19 D(11,6,7,16) 179.4775 calculate D2E/DX2 analytically ! ! D20 D(1,6,11,10) -178.2462 calculate D2E/DX2 analytically ! ! D21 D(1,6,11,12) 2.0823 calculate D2E/DX2 analytically ! ! D22 D(7,6,11,10) 0.194 calculate D2E/DX2 analytically ! ! D23 D(7,6,11,12) -179.4775 calculate D2E/DX2 analytically ! ! D24 D(6,7,8,9) 0.0447 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,15) 179.7516 calculate D2E/DX2 analytically ! ! D26 D(16,7,8,9) -179.6263 calculate D2E/DX2 analytically ! ! D27 D(16,7,8,15) 0.0806 calculate D2E/DX2 analytically ! ! D28 D(7,8,9,10) 0.1092 calculate D2E/DX2 analytically ! ! D29 D(7,8,9,14) 179.8028 calculate D2E/DX2 analytically ! ! D30 D(15,8,9,10) -179.5971 calculate D2E/DX2 analytically ! ! D31 D(15,8,9,14) 0.0966 calculate D2E/DX2 analytically ! ! D32 D(8,9,10,11) -0.1092 calculate D2E/DX2 analytically ! ! D33 D(8,9,10,13) 179.5971 calculate D2E/DX2 analytically ! ! D34 D(14,9,10,11) -179.8028 calculate D2E/DX2 analytically ! ! D35 D(14,9,10,13) -0.0966 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,6) -0.0447 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,12) 179.6263 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,6) -179.7516 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,12) -0.0806 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 -0.050562 0.000000 0.008338 2 6 0 0.009245 0.000000 1.543977 3 1 0 1.044525 0.000000 1.894043 4 1 0 -0.487633 0.881676 1.955264 5 1 0 -0.487633 -0.881676 1.955264 6 6 0 -1.463348 0.000000 -0.527867 7 6 0 -2.140167 -1.198191 -0.766815 8 6 0 -3.453169 -1.201452 -1.226087 9 6 0 -4.115502 0.000000 -1.456539 10 6 0 -3.453169 1.201452 -1.226087 11 6 0 -2.140167 1.198191 -0.766815 12 1 0 -1.630567 2.140985 -0.596048 13 1 0 -3.957808 2.143202 -1.408657 14 1 0 -5.137197 0.000000 -1.817324 15 1 0 -3.957808 -2.143202 -1.408657 16 1 0 -1.630567 -2.140985 -0.596048 17 1 0 0.481983 -0.876401 -0.372306 18 1 0 0.481983 0.876401 -0.372306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536804 0.000000 3 H 2.180620 1.092864 0.000000 4 H 2.181492 1.092427 1.768787 0.000000 5 H 2.181492 1.092427 1.768787 1.763351 0.000000 6 C 1.511119 2.541863 3.486413 2.809860 2.809860 7 C 2.530410 3.375707 4.319502 3.803476 3.200120 8 C 3.813794 4.594023 5.604280 4.822326 4.360924 9 C 4.320833 5.100650 6.152420 5.057587 5.057587 10 C 3.813794 4.594023 5.604280 4.360924 4.822326 11 C 2.530410 3.375707 4.319502 3.200120 3.803476 12 H 2.728647 3.442747 4.235621 3.066162 4.117277 13 H 4.676297 5.389700 6.365884 4.994950 5.701575 14 H 5.404341 6.146886 7.210266 6.052126 6.052126 15 H 4.676297 5.389700 6.365884 5.701575 4.994950 16 H 2.728647 3.442747 4.235621 4.117277 3.066162 17 H 1.093879 2.159560 2.494167 3.073853 2.521461 18 H 1.093879 2.159560 2.494167 2.521461 3.073853 6 7 8 9 10 6 C 0.000000 7 C 1.396725 0.000000 8 C 2.427012 1.391012 0.000000 9 C 2.810044 2.411084 1.391143 0.000000 10 C 2.427012 2.773660 2.402904 1.391143 0.000000 11 C 1.396725 2.396382 2.773660 2.411084 1.391012 12 H 2.148587 3.382152 3.858849 3.391041 2.145122 13 H 3.404619 3.857549 3.387433 2.149528 1.083921 14 H 3.893567 3.394322 2.151511 1.083526 2.151511 15 H 3.404619 2.146817 1.083921 2.149528 3.387433 16 H 2.148587 1.085225 2.145122 3.391041 3.858849 17 H 2.139297 2.671115 4.039804 4.804217 4.531207 18 H 2.139297 3.366785 4.531207 4.804217 4.039804 11 12 13 14 15 11 C 0.000000 12 H 1.085225 0.000000 13 H 2.146817 2.465033 0.000000 14 H 3.394322 4.286232 2.480178 0.000000 15 H 3.857549 4.942736 4.286403 2.480178 0.000000 16 H 3.382152 4.281970 4.942736 4.286232 2.465033 17 H 3.366785 3.690196 5.468433 5.867822 4.731865 18 H 2.671115 2.472266 4.731865 5.867822 5.468433 16 17 18 16 H 0.000000 17 H 2.472266 0.000000 18 H 3.690196 1.752802 0.000000 Stoichiometry C8H10 Framework group CS[SG(C4H2),X(C4H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192600 2.000111 0.000000 2 6 0 1.237176 2.563588 0.000000 3 1 0 1.225791 3.656393 0.000000 4 1 0 1.789454 2.230371 0.881676 5 1 0 1.789454 2.230371 -0.881676 6 6 0 -0.232272 0.489513 0.000000 7 6 0 -0.234354 -0.228245 -1.198191 8 6 0 -0.234354 -1.619253 -1.201452 9 6 0 -0.233198 -2.320531 -0.000000 10 6 0 -0.234354 -1.619253 1.201452 11 6 0 -0.234354 -0.228245 1.198191 12 1 0 -0.241418 0.309160 2.140985 13 1 0 -0.240068 -2.155872 2.143202 14 1 0 -0.236416 -3.404052 -0.000000 15 1 0 -0.240068 -2.155872 -2.143202 16 1 0 -0.241418 0.309160 -2.140985 17 1 0 -0.727728 2.377113 -0.876401 18 1 0 -0.727728 2.377113 0.876401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5665263 1.4589753 1.2115107 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 116 symmetry adapted cartesian basis functions of A" symmetry. There are 164 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1799350743 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+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= 276 RedAO= T EigKep= 2.82D-06 NBF= 164 112 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 164 112 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146416/Gau-2717540.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') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (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) = -310.970836014 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 276 NBasis= 276 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 276 NOA= 29 NOB= 29 NVA= 247 NVB= 247 **** Warning!!: The largest alpha MO coefficient is 0.18823769D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.84D-14 2.56D-09 XBig12= 1.23D+02 6.68D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.84D-14 2.56D-09 XBig12= 3.28D+01 1.29D+00. 39 vectors produced by pass 2 Test12= 1.84D-14 2.56D-09 XBig12= 7.23D-01 1.14D-01. 39 vectors produced by pass 3 Test12= 1.84D-14 2.56D-09 XBig12= 5.53D-03 7.86D-03. 39 vectors produced by pass 4 Test12= 1.84D-14 2.56D-09 XBig12= 1.44D-05 3.81D-04. 38 vectors produced by pass 5 Test12= 1.84D-14 2.56D-09 XBig12= 2.15D-08 1.76D-05. 16 vectors produced by pass 6 Test12= 1.84D-14 2.56D-09 XBig12= 2.83D-11 5.63D-07. 3 vectors produced by pass 7 Test12= 1.84D-14 2.56D-09 XBig12= 3.63D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 252 with 39 vectors. Isotropic polarizability for W= 0.000000 93.46 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') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (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 -- -10.17993 -10.17371 -10.17310 -10.17304 -10.17111 Alpha occ. eigenvalues -- -10.17082 -10.17079 -10.16217 -0.86159 -0.78993 Alpha occ. eigenvalues -- -0.74784 -0.72578 -0.63652 -0.60848 -0.57997 Alpha occ. eigenvalues -- -0.51457 -0.47171 -0.46087 -0.43342 -0.42706 Alpha occ. eigenvalues -- -0.41966 -0.39973 -0.37684 -0.35642 -0.35594 Alpha occ. eigenvalues -- -0.33755 -0.33545 -0.25627 -0.24783 Alpha virt. eigenvalues -- -0.01474 -0.01436 0.00213 0.01630 0.02103 Alpha virt. eigenvalues -- 0.02867 0.03989 0.04375 0.05233 0.06183 Alpha virt. eigenvalues -- 0.06770 0.07303 0.07368 0.08702 0.09766 Alpha virt. eigenvalues -- 0.10590 0.10605 0.11925 0.12302 0.13407 Alpha virt. eigenvalues -- 0.14035 0.14737 0.15193 0.15280 0.16476 Alpha virt. eigenvalues -- 0.16536 0.17279 0.18485 0.18589 0.19273 Alpha virt. eigenvalues -- 0.19868 0.20326 0.20818 0.21480 0.22126 Alpha virt. eigenvalues -- 0.22255 0.23190 0.23572 0.24147 0.24301 Alpha virt. eigenvalues -- 0.25677 0.25772 0.27117 0.27813 0.27881 Alpha virt. eigenvalues -- 0.29010 0.32518 0.33377 0.33461 0.34257 Alpha virt. eigenvalues -- 0.35776 0.40883 0.42414 0.42822 0.45673 Alpha virt. eigenvalues -- 0.48676 0.49884 0.50669 0.51517 0.51888 Alpha virt. eigenvalues -- 0.52051 0.53014 0.53800 0.54903 0.55279 Alpha virt. eigenvalues -- 0.55717 0.55966 0.58818 0.61215 0.61529 Alpha virt. eigenvalues -- 0.62683 0.63183 0.63609 0.64573 0.65173 Alpha virt. eigenvalues -- 0.65329 0.65455 0.66942 0.69001 0.69002 Alpha virt. eigenvalues -- 0.69994 0.71044 0.73569 0.74305 0.75652 Alpha virt. eigenvalues -- 0.77180 0.78213 0.79371 0.79505 0.81257 Alpha virt. eigenvalues -- 0.81688 0.82742 0.83739 0.84017 0.84929 Alpha virt. eigenvalues -- 0.86137 0.86281 0.89949 0.91942 0.93224 Alpha virt. eigenvalues -- 1.00779 1.03195 1.05260 1.05502 1.09397 Alpha virt. eigenvalues -- 1.09491 1.14283 1.17397 1.17444 1.18917 Alpha virt. eigenvalues -- 1.23283 1.24819 1.26334 1.27733 1.29791 Alpha virt. eigenvalues -- 1.32022 1.32412 1.32818 1.32940 1.34277 Alpha virt. eigenvalues -- 1.36205 1.37197 1.38818 1.41222 1.46698 Alpha virt. eigenvalues -- 1.47497 1.50461 1.51328 1.54969 1.57011 Alpha virt. eigenvalues -- 1.58586 1.59928 1.63693 1.68177 1.69492 Alpha virt. eigenvalues -- 1.72945 1.75917 1.77883 1.78629 1.83086 Alpha virt. eigenvalues -- 1.87123 1.91775 1.95784 1.99632 2.00020 Alpha virt. eigenvalues -- 2.10611 2.16616 2.18842 2.19381 2.21118 Alpha virt. eigenvalues -- 2.24582 2.31567 2.33518 2.33696 2.35334 Alpha virt. eigenvalues -- 2.36746 2.37425 2.42998 2.47152 2.54811 Alpha virt. eigenvalues -- 2.58841 2.65555 2.66309 2.66460 2.68752 Alpha virt. eigenvalues -- 2.69232 2.73327 2.74777 2.75834 2.76022 Alpha virt. eigenvalues -- 2.78235 2.80046 2.84423 2.84658 2.86023 Alpha virt. eigenvalues -- 2.87572 2.88730 2.93979 2.97630 3.04617 Alpha virt. eigenvalues -- 3.05027 3.08460 3.10682 3.14230 3.17037 Alpha virt. eigenvalues -- 3.18169 3.23775 3.24563 3.25725 3.26533 Alpha virt. eigenvalues -- 3.27601 3.30321 3.30416 3.31003 3.31108 Alpha virt. eigenvalues -- 3.36097 3.38946 3.42076 3.42579 3.45558 Alpha virt. eigenvalues -- 3.48941 3.49459 3.49869 3.53329 3.55211 Alpha virt. eigenvalues -- 3.55664 3.57177 3.57921 3.61574 3.61686 Alpha virt. eigenvalues -- 3.64313 3.66304 3.67548 3.70986 3.71956 Alpha virt. eigenvalues -- 3.75708 3.75915 3.79034 3.79330 3.86587 Alpha virt. eigenvalues -- 3.88578 3.89999 3.94099 3.94248 3.96693 Alpha virt. eigenvalues -- 3.97906 4.09981 4.10942 4.22962 4.23117 Alpha virt. eigenvalues -- 4.24990 4.30299 4.44526 4.54014 4.58493 Alpha virt. eigenvalues -- 4.67338 4.83248 4.88421 5.30244 23.65026 Alpha virt. eigenvalues -- 23.90233 24.00728 24.02693 24.05997 24.09728 Alpha virt. eigenvalues -- 24.11512 24.18712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442048 0.148604 -0.041165 -0.034117 -0.034117 -0.197548 2 C 0.148604 5.070103 0.389253 0.424599 0.424599 0.029668 3 H -0.041165 0.389253 0.581029 -0.029787 -0.029787 0.036367 4 H -0.034117 0.424599 -0.029787 0.564416 -0.030205 -0.027995 5 H -0.034117 0.424599 -0.029787 -0.030205 0.564416 -0.027995 6 C -0.197548 0.029668 0.036367 -0.027995 -0.027995 5.349611 7 C 0.103891 0.013341 -0.004077 0.011610 0.005195 0.056724 8 C -0.110765 0.008447 0.000314 -0.003564 -0.000972 0.304430 9 C 0.034990 0.003192 -0.000282 0.001605 0.001605 -0.338533 10 C -0.110765 0.008447 0.000314 -0.000972 -0.003564 0.304430 11 C 0.103891 0.013341 -0.004077 0.005195 0.011610 0.056724 12 H -0.002024 -0.003142 -0.000199 0.000333 0.000114 -0.046051 13 H 0.001506 0.000133 -0.000001 0.000023 -0.000001 0.023111 14 H 0.001080 -0.000264 0.000000 -0.000000 -0.000000 -0.005910 15 H 0.001506 0.000133 -0.000001 -0.000001 0.000023 0.023111 16 H -0.002024 -0.003142 -0.000199 0.000114 0.000333 -0.046051 17 H 0.456337 -0.039474 -0.005071 0.007605 -0.006277 -0.101265 18 H 0.456337 -0.039474 -0.005071 -0.006277 0.007605 -0.101265 7 8 9 10 11 12 1 C 0.103891 -0.110765 0.034990 -0.110765 0.103891 -0.002024 2 C 0.013341 0.008447 0.003192 0.008447 0.013341 -0.003142 3 H -0.004077 0.000314 -0.000282 0.000314 -0.004077 -0.000199 4 H 0.011610 -0.003564 0.001605 -0.000972 0.005195 0.000333 5 H 0.005195 -0.000972 0.001605 -0.003564 0.011610 0.000114 6 C 0.056724 0.304430 -0.338533 0.304430 0.056724 -0.046051 7 C 5.714077 0.092312 0.166467 -0.346951 0.110348 0.040150 8 C 0.092312 5.295625 0.318161 0.273071 -0.346951 -0.010988 9 C 0.166467 0.318161 5.045243 0.318161 0.166467 0.026570 10 C -0.346951 0.273071 0.318161 5.295625 0.092312 -0.064910 11 C 0.110348 -0.346951 0.166467 0.092312 5.714077 0.392442 12 H 0.040150 -0.010988 0.026570 -0.064910 0.392442 0.594238 13 H -0.011006 0.025872 -0.067412 0.423027 -0.061121 -0.006453 14 H 0.033787 -0.080528 0.434091 -0.080528 0.033787 -0.000449 15 H -0.061121 0.423027 -0.067412 0.025872 -0.011006 0.000110 16 H 0.392442 -0.064910 0.026570 -0.010988 0.040150 -0.000464 17 H -0.000191 0.005685 0.001714 -0.005629 0.020477 -0.000029 18 H 0.020477 -0.005629 0.001714 0.005685 -0.000191 0.003085 13 14 15 16 17 18 1 C 0.001506 0.001080 0.001506 -0.002024 0.456337 0.456337 2 C 0.000133 -0.000264 0.000133 -0.003142 -0.039474 -0.039474 3 H -0.000001 0.000000 -0.000001 -0.000199 -0.005071 -0.005071 4 H 0.000023 -0.000000 -0.000001 0.000114 0.007605 -0.006277 5 H -0.000001 -0.000000 0.000023 0.000333 -0.006277 0.007605 6 C 0.023111 -0.005910 0.023111 -0.046051 -0.101265 -0.101265 7 C -0.011006 0.033787 -0.061121 0.392442 -0.000191 0.020477 8 C 0.025872 -0.080528 0.423027 -0.064910 0.005685 -0.005629 9 C -0.067412 0.434091 -0.067412 0.026570 0.001714 0.001714 10 C 0.423027 -0.080528 0.025872 -0.010988 -0.005629 0.005685 11 C -0.061121 0.033787 -0.011006 0.040150 0.020477 -0.000191 12 H -0.006453 -0.000449 0.000110 -0.000464 -0.000029 0.003085 13 H 0.596651 -0.005708 -0.000435 0.000110 0.000025 -0.000040 14 H -0.005708 0.596121 -0.005708 -0.000449 -0.000004 -0.000004 15 H -0.000435 -0.005708 0.596651 -0.006453 -0.000040 0.000025 16 H 0.000110 -0.000449 -0.006453 0.594238 0.003085 -0.000029 17 H 0.000025 -0.000004 -0.000040 0.003085 0.598192 -0.037137 18 H -0.000040 -0.000004 0.000025 -0.000029 -0.037137 0.598192 Mulliken charges: 1 1 C -0.217663 2 C -0.448361 3 H 0.112439 4 H 0.117417 5 H 0.117417 6 C 0.708437 7 C -0.337476 8 C -0.122638 9 C -0.072910 10 C -0.122638 11 C -0.337476 12 H 0.077666 13 H 0.081719 14 H 0.080687 15 H 0.081719 16 H 0.077666 17 H 0.101996 18 H 0.101996 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013671 2 C -0.101088 6 C 0.708437 7 C -0.259810 8 C -0.040918 9 C 0.007778 10 C -0.040918 11 C -0.259810 APT charges: 1 1 C 0.128238 2 C 0.059237 3 H -0.041875 4 H -0.012110 5 H -0.012110 6 C 0.052105 7 C -0.069342 8 C -0.009772 9 C -0.062229 10 C -0.009772 11 C -0.069342 12 H 0.026049 13 H 0.024939 14 H 0.029720 15 H 0.024939 16 H 0.026049 17 H -0.042361 18 H -0.042361 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043516 2 C -0.006859 6 C 0.052105 7 C -0.043294 8 C 0.015167 9 C -0.032509 10 C 0.015167 11 C -0.043294 Electronic spatial extent (au): = 1041.9024 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0497 Y= 0.3911 Z= 0.0000 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4411 YY= -45.7574 ZZ= -45.7385 XY= -0.1237 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1288 YY= 2.5550 ZZ= 2.5738 XY= -0.1237 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6303 YYY= -6.7557 ZZZ= 0.0000 XYY= -1.4767 XXY= 4.4910 XXZ= -0.0000 XZZ= -0.7110 YZZ= -2.1171 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.4974 YYYY= -937.6680 ZZZZ= -307.2122 XXXY= -95.1125 XXXZ= 0.0000 YYYX= -89.3324 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -205.0314 XXZZ= -87.8952 YYZZ= -207.9416 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -29.6549 N-N= 3.401799350743D+02 E-N=-1.400914227407D+03 KE= 3.095349320589D+02 Symmetry A' KE= 2.249842955844D+02 Symmetry A" KE= 8.455063647451D+01 Exact polarizability: 65.445 5.441 117.860 -0.000 0.000 97.073 Approx polarizability: 96.648 1.602 170.473 -0.000 0.000 162.348 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 --- -5.8056 -4.8569 -3.2722 -0.0012 0.0004 0.0006 Low frequencies --- 41.2410 134.9525 219.0060 Diagonal vibrational polarizability: 6.4764342 0.9086784 0.7348330 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 -- 41.1924 134.9523 219.0060 Red. masses -- 2.4000 3.3045 1.1031 Frc consts -- 0.0024 0.0355 0.0312 IR Inten -- 0.0081 0.8402 0.0234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.13 0.03 -0.03 -0.00 -0.00 0.00 0.01 2 6 0.00 -0.00 0.23 -0.09 0.26 0.00 0.00 -0.00 0.03 3 1 0.00 -0.00 0.19 -0.34 0.26 0.00 0.00 -0.00 0.60 4 1 -0.23 0.03 0.39 -0.02 0.39 0.00 0.16 -0.46 -0.25 5 1 0.23 -0.03 0.39 -0.02 0.39 -0.00 -0.16 0.46 -0.25 6 6 -0.00 0.00 -0.08 0.18 -0.04 -0.00 -0.00 0.00 -0.05 7 6 -0.09 -0.05 -0.05 0.14 -0.05 0.00 0.00 -0.02 -0.03 8 6 -0.10 -0.05 0.00 -0.06 -0.05 0.00 -0.00 -0.03 0.01 9 6 0.00 0.00 0.03 -0.20 -0.05 0.00 0.00 0.00 0.03 10 6 0.10 0.05 0.00 -0.06 -0.05 -0.00 0.00 0.03 0.01 11 6 0.09 0.05 -0.05 0.14 -0.05 -0.00 -0.00 0.02 -0.03 12 1 0.17 0.08 -0.07 0.19 -0.05 0.00 -0.00 0.05 -0.05 13 1 0.17 0.08 0.03 -0.14 -0.05 -0.00 -0.00 0.05 0.02 14 1 0.00 0.00 0.07 -0.40 -0.05 0.00 0.00 0.00 0.05 15 1 -0.17 -0.08 0.03 -0.14 -0.05 0.00 0.00 -0.05 0.02 16 1 -0.17 -0.08 -0.07 0.19 -0.05 -0.00 0.00 -0.05 -0.05 17 1 0.23 -0.04 -0.28 -0.04 -0.12 0.00 -0.03 0.07 0.06 18 1 -0.23 0.04 -0.28 -0.04 -0.12 -0.00 0.03 -0.07 0.06 4 5 6 A' A" A" Frequencies -- 310.9473 355.8752 414.3829 Red. masses -- 3.2614 2.0196 2.8588 Frc consts -- 0.1858 0.1507 0.2892 IR Inten -- 0.1337 0.1234 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 -0.00 -0.00 0.00 0.18 -0.00 -0.00 -0.01 2 6 0.11 0.22 0.00 0.00 -0.00 0.04 -0.00 -0.00 -0.00 3 1 -0.13 0.22 0.00 0.00 -0.00 -0.26 -0.00 -0.00 0.01 4 1 0.19 0.36 0.01 0.01 0.24 0.12 -0.00 -0.02 -0.01 5 1 0.19 0.36 -0.01 -0.01 -0.24 0.12 0.00 0.02 -0.01 6 6 -0.01 -0.01 0.00 -0.00 0.00 -0.13 0.00 0.00 0.01 7 6 -0.18 -0.05 0.01 0.01 -0.05 -0.11 0.21 0.00 0.01 8 6 -0.05 -0.06 0.01 -0.01 -0.07 0.01 -0.20 0.01 -0.00 9 6 0.17 -0.07 -0.00 0.00 -0.00 0.05 -0.00 0.00 -0.00 10 6 -0.05 -0.06 -0.01 0.01 0.07 0.01 0.20 -0.01 -0.00 11 6 -0.18 -0.05 -0.01 -0.01 0.05 -0.11 -0.21 -0.00 0.01 12 1 -0.28 -0.07 -0.00 -0.02 0.13 -0.15 -0.45 -0.01 0.01 13 1 -0.07 -0.05 -0.00 0.02 0.14 0.05 0.46 -0.01 -0.00 14 1 0.40 -0.07 0.00 0.00 -0.00 0.11 -0.00 -0.00 -0.01 15 1 -0.07 -0.05 0.00 -0.02 -0.14 0.05 -0.46 0.01 -0.00 16 1 -0.28 -0.07 0.00 0.02 -0.13 -0.15 0.45 0.01 0.01 17 1 0.16 0.03 0.01 -0.21 0.25 0.42 0.01 -0.01 -0.02 18 1 0.16 0.03 -0.01 0.21 -0.25 0.42 -0.01 0.01 -0.02 7 8 9 A' A' A" Frequencies -- 499.8832 567.3101 638.6315 Red. masses -- 3.7240 3.1115 6.3503 Frc consts -- 0.5483 0.5900 1.5260 IR Inten -- 5.8519 7.8272 0.0300 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.22 0.00 -0.10 0.19 -0.00 0.00 -0.00 -0.04 2 6 -0.09 -0.08 0.00 -0.04 -0.03 -0.00 0.00 0.00 -0.01 3 1 -0.21 -0.08 -0.00 0.35 -0.03 0.00 -0.00 0.00 0.00 4 1 -0.05 -0.02 -0.00 -0.15 -0.24 -0.01 -0.02 -0.01 -0.00 5 1 -0.05 -0.02 0.00 -0.15 -0.24 0.01 0.02 0.01 -0.00 6 6 0.24 -0.11 -0.00 0.19 0.12 0.00 -0.00 -0.00 -0.14 7 6 -0.01 0.05 -0.07 0.05 -0.01 0.07 -0.00 0.24 -0.20 8 6 -0.10 0.08 -0.06 -0.10 -0.04 0.07 0.00 0.26 0.24 9 6 0.16 0.18 0.00 0.14 -0.15 0.00 -0.00 0.00 0.14 10 6 -0.10 0.08 0.06 -0.10 -0.04 -0.07 -0.00 -0.26 0.24 11 6 -0.01 0.05 0.07 0.05 -0.01 -0.07 0.00 -0.24 -0.20 12 1 -0.24 0.16 0.00 -0.19 -0.11 -0.02 -0.00 -0.10 -0.28 13 1 -0.36 -0.00 0.01 -0.40 0.05 -0.02 0.00 -0.12 0.32 14 1 0.24 0.18 -0.00 0.14 -0.15 -0.00 0.00 0.00 -0.29 15 1 -0.36 -0.00 -0.01 -0.40 0.05 0.02 -0.00 0.12 0.32 16 1 -0.24 0.16 -0.00 -0.19 -0.11 0.02 0.00 0.10 -0.28 17 1 -0.03 -0.30 -0.00 -0.12 0.14 -0.01 0.05 -0.01 -0.08 18 1 -0.03 -0.30 0.00 -0.12 0.14 0.01 -0.05 0.01 -0.08 10 11 12 A' A' A' Frequencies -- 712.1310 764.6018 784.2512 Red. masses -- 1.6314 2.3712 2.8283 Frc consts -- 0.4875 0.8168 1.0249 IR Inten -- 45.7020 22.6655 6.2317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.04 -0.06 -0.00 -0.07 0.16 -0.00 2 6 -0.00 0.00 -0.00 -0.06 -0.04 -0.00 0.02 0.06 -0.00 3 1 -0.03 0.00 -0.00 -0.08 -0.04 -0.00 0.48 0.07 0.00 4 1 0.01 0.02 0.00 -0.06 -0.04 -0.00 -0.09 -0.19 -0.02 5 1 0.01 0.02 -0.00 -0.06 -0.04 0.00 -0.09 -0.19 0.02 6 6 -0.08 -0.01 -0.00 0.19 0.05 0.00 0.15 -0.06 0.00 7 6 0.06 -0.00 -0.00 -0.09 0.03 0.08 -0.05 -0.05 -0.12 8 6 -0.14 -0.00 -0.00 0.02 0.04 0.09 0.01 -0.07 -0.13 9 6 0.06 0.01 -0.00 -0.13 -0.08 0.00 -0.08 0.11 0.00 10 6 -0.14 -0.00 0.00 0.02 0.04 -0.09 0.01 -0.07 0.13 11 6 0.06 -0.00 0.00 -0.09 0.03 -0.08 -0.05 -0.05 0.12 12 1 0.50 0.00 0.01 0.03 -0.02 -0.05 -0.04 0.02 0.08 13 1 0.20 -0.01 0.00 0.53 0.15 -0.02 0.32 -0.24 0.04 14 1 0.60 0.00 -0.00 0.45 -0.08 0.00 0.33 0.11 0.00 15 1 0.20 -0.01 -0.00 0.53 0.15 0.02 0.32 -0.24 -0.04 16 1 0.50 0.00 -0.01 0.03 -0.02 0.05 -0.04 0.02 -0.08 17 1 0.00 0.02 0.01 -0.00 -0.13 -0.00 -0.12 0.09 -0.01 18 1 0.00 0.02 -0.01 -0.00 -0.13 0.00 -0.12 0.09 0.01 13 14 15 A" A" A' Frequencies -- 792.5119 853.3624 919.5328 Red. masses -- 1.1629 1.2483 1.4112 Frc consts -- 0.4303 0.5356 0.7030 IR Inten -- 0.5536 0.0252 1.8529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.10 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 2 6 0.00 0.00 0.04 0.00 0.00 -0.00 0.03 -0.01 0.00 3 1 0.00 0.00 -0.19 0.00 0.00 0.02 -0.10 -0.01 0.00 4 1 0.41 0.12 -0.18 -0.03 -0.01 0.01 0.06 0.07 0.01 5 1 -0.41 -0.12 -0.18 0.03 0.01 0.01 0.06 0.07 -0.01 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 0.00 7 6 0.01 -0.00 -0.03 0.08 -0.00 0.00 0.10 0.00 -0.00 8 6 0.00 -0.01 -0.01 0.07 0.00 -0.00 -0.01 0.00 0.00 9 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.10 -0.00 0.00 10 6 -0.00 0.01 -0.01 -0.07 -0.00 -0.00 -0.01 0.00 -0.00 11 6 -0.01 0.00 -0.03 -0.08 0.00 0.00 0.10 0.00 0.00 12 1 0.03 0.02 -0.03 0.50 -0.00 0.01 -0.55 -0.00 -0.00 13 1 0.03 0.04 0.01 0.48 -0.00 0.00 0.04 0.00 -0.00 14 1 0.00 0.00 0.03 0.00 -0.00 -0.00 0.58 -0.00 0.00 15 1 -0.03 -0.04 0.01 -0.48 0.00 0.00 0.04 0.00 0.00 16 1 -0.03 -0.02 -0.03 -0.50 0.00 0.01 -0.55 -0.00 0.00 17 1 0.44 -0.13 -0.22 -0.03 0.01 0.01 0.02 0.04 -0.00 18 1 -0.44 0.13 -0.22 0.03 -0.01 0.01 0.02 0.04 0.00 16 17 18 A' A" A' Frequencies -- 967.6663 974.6804 993.2174 Red. masses -- 2.4975 1.3775 1.2868 Frc consts -- 1.3779 0.7710 0.7479 IR Inten -- 1.3712 0.0013 0.0678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.20 0.14 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 3 1 0.61 0.14 -0.00 -0.00 -0.00 -0.01 0.04 0.01 -0.00 4 1 0.11 -0.10 -0.03 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 5 1 0.11 -0.10 0.03 -0.01 0.00 -0.00 -0.01 -0.01 0.00 6 6 -0.02 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.01 0.05 -0.09 0.00 0.00 -0.04 -0.00 0.00 8 6 -0.01 0.05 0.06 0.09 -0.00 -0.00 0.08 0.00 0.00 9 6 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.09 0.00 0.00 10 6 -0.01 0.05 -0.06 -0.09 0.00 -0.00 0.08 0.00 -0.00 11 6 0.00 -0.01 -0.05 0.09 -0.00 0.00 -0.04 -0.00 -0.00 12 1 0.00 0.01 -0.06 -0.48 -0.00 -0.00 0.26 0.00 -0.00 13 1 0.03 0.10 -0.04 0.50 0.00 0.00 -0.51 0.00 -0.01 14 1 -0.05 0.02 -0.00 0.00 0.00 0.00 0.56 0.00 -0.00 15 1 0.03 0.10 0.04 -0.50 -0.00 0.00 -0.51 0.00 0.01 16 1 0.00 0.01 0.06 0.48 0.00 -0.00 0.26 0.00 0.00 17 1 -0.32 -0.31 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.00 18 1 -0.32 -0.31 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.00 19 20 21 A' A' A" Frequencies -- 1021.4000 1050.4392 1055.8382 Red. masses -- 6.2452 2.2249 1.5514 Frc consts -- 3.8388 1.4464 1.0190 IR Inten -- 0.0074 4.0782 2.7793 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.00 0.03 0.02 -0.00 -0.00 -0.00 -0.11 2 6 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.00 0.07 3 1 -0.03 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.18 4 1 -0.05 -0.02 0.00 -0.04 -0.02 -0.00 0.30 0.08 -0.09 5 1 -0.05 -0.02 -0.00 -0.04 -0.02 0.00 -0.30 -0.08 -0.09 6 6 -0.01 0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.08 7 6 0.01 -0.20 0.33 0.00 -0.04 -0.09 0.00 -0.05 0.07 8 6 -0.00 -0.03 -0.03 0.00 0.03 0.19 0.00 0.04 0.05 9 6 0.00 0.40 -0.00 -0.00 0.12 -0.00 -0.00 -0.00 -0.07 10 6 -0.00 -0.03 0.03 0.00 0.03 -0.19 -0.00 -0.04 0.05 11 6 0.01 -0.20 -0.33 0.00 -0.04 0.09 -0.00 0.05 0.07 12 1 -0.03 -0.20 -0.35 -0.01 -0.34 0.26 0.01 0.17 0.01 13 1 0.01 -0.05 -0.00 0.00 -0.30 -0.39 0.00 -0.20 -0.04 14 1 -0.01 0.42 -0.00 -0.00 0.13 -0.00 0.00 -0.00 -0.32 15 1 0.01 -0.05 0.00 0.00 -0.30 0.39 -0.00 0.20 -0.04 16 1 -0.03 -0.20 0.35 -0.01 -0.34 -0.26 -0.01 -0.17 0.01 17 1 0.05 0.05 -0.00 0.04 0.04 0.00 0.02 0.47 0.09 18 1 0.05 0.05 0.00 0.04 0.04 -0.00 -0.02 -0.47 0.09 22 23 24 A' A" A" Frequencies -- 1081.1227 1120.2172 1182.1354 Red. masses -- 1.8770 1.4363 1.1333 Frc consts -- 1.2926 1.0620 0.9331 IR Inten -- 7.0205 3.2921 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 -0.00 -0.00 0.00 -0.09 -0.00 0.00 -0.01 2 6 -0.14 0.11 0.00 0.00 -0.00 0.05 0.00 -0.00 0.01 3 1 0.58 0.11 -0.00 -0.00 -0.00 -0.12 -0.00 -0.00 -0.01 4 1 -0.30 -0.37 -0.07 0.19 0.04 -0.06 0.02 0.00 -0.00 5 1 -0.30 -0.37 0.07 -0.19 -0.04 -0.06 -0.02 -0.00 -0.00 6 6 -0.09 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.02 0.01 0.00 0.00 0.09 -0.00 -0.00 -0.01 -0.01 8 6 -0.00 0.01 0.00 0.00 -0.05 -0.04 0.00 0.05 -0.03 9 6 -0.00 -0.03 0.00 0.00 0.00 0.06 0.00 0.00 0.07 10 6 -0.00 0.01 -0.00 -0.00 0.05 -0.04 -0.00 -0.05 -0.03 11 6 0.02 0.01 -0.00 -0.00 -0.09 -0.00 0.00 0.01 -0.01 12 1 -0.10 0.06 -0.04 0.00 -0.43 0.18 0.00 0.14 -0.08 13 1 -0.01 0.07 0.02 0.00 0.19 0.04 0.00 -0.42 -0.24 14 1 0.02 -0.03 0.00 -0.00 0.00 0.43 -0.00 0.00 0.68 15 1 -0.01 0.07 -0.02 -0.00 -0.19 0.04 -0.00 0.42 -0.24 16 1 -0.10 0.06 0.04 -0.00 0.43 0.18 -0.00 -0.14 -0.08 17 1 0.05 -0.17 0.02 -0.04 0.29 0.06 -0.01 0.02 0.00 18 1 0.05 -0.17 -0.02 0.04 -0.29 0.06 0.01 -0.02 0.00 25 26 27 A' A' A" Frequencies -- 1203.9927 1223.8821 1271.3857 Red. masses -- 1.1560 2.5995 1.4352 Frc consts -- 0.9873 2.2941 1.3669 IR Inten -- 0.2680 0.2256 0.0065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.03 -0.12 -0.00 -0.00 0.00 0.09 2 6 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.00 0.00 -0.11 3 1 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.20 4 1 -0.00 0.00 0.00 -0.02 -0.07 -0.01 -0.32 -0.04 0.07 5 1 -0.00 0.00 -0.00 -0.02 -0.07 0.01 0.32 0.04 0.07 6 6 0.00 -0.01 -0.00 -0.02 0.32 -0.00 0.00 -0.00 -0.10 7 6 -0.00 -0.05 -0.03 0.00 0.04 -0.00 -0.00 0.03 0.04 8 6 0.00 0.05 -0.02 0.00 -0.08 -0.07 0.00 -0.03 0.02 9 6 0.00 0.00 0.00 -0.00 0.03 0.00 -0.00 -0.00 -0.03 10 6 0.00 0.05 0.02 0.00 -0.08 0.07 -0.00 0.03 0.02 11 6 -0.00 -0.05 0.03 0.00 0.04 0.00 0.00 -0.03 0.04 12 1 0.00 -0.42 0.24 -0.01 -0.35 0.24 -0.00 -0.11 0.09 13 1 -0.00 0.44 0.25 -0.00 -0.25 -0.02 -0.00 -0.10 -0.05 14 1 -0.00 0.01 0.00 0.00 0.02 0.00 -0.00 -0.00 0.07 15 1 -0.00 0.44 -0.25 -0.00 -0.25 0.02 0.00 0.10 -0.05 16 1 0.00 -0.42 -0.24 -0.01 -0.35 -0.24 0.00 0.11 0.09 17 1 0.02 0.02 -0.01 -0.15 -0.40 -0.01 0.45 0.34 -0.04 18 1 0.02 0.02 0.01 -0.15 -0.40 0.01 -0.45 -0.34 -0.04 28 29 30 A" A' A" Frequencies -- 1336.6295 1353.7379 1367.3939 Red. masses -- 3.3860 1.4777 1.2776 Frc consts -- 3.5642 1.5955 1.4075 IR Inten -- 0.1539 2.0402 0.3336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.09 0.16 0.00 -0.00 -0.00 -0.02 2 6 -0.00 -0.00 -0.04 0.01 -0.07 -0.00 -0.00 0.00 -0.02 3 1 -0.00 -0.00 0.05 -0.13 -0.07 0.00 0.00 0.00 0.03 4 1 -0.12 -0.03 0.02 0.04 0.17 0.07 -0.04 -0.00 0.01 5 1 0.12 0.03 0.02 0.04 0.17 -0.07 0.04 0.00 0.01 6 6 -0.00 0.00 0.19 -0.03 -0.05 0.00 0.00 0.00 0.10 7 6 -0.00 -0.17 -0.09 0.00 -0.01 -0.01 -0.00 0.06 0.02 8 6 0.00 0.16 -0.09 0.00 0.01 0.01 0.00 0.02 -0.03 9 6 0.00 0.00 0.19 -0.00 -0.00 -0.00 0.00 0.00 -0.06 10 6 -0.00 -0.16 -0.09 0.00 0.01 -0.01 -0.00 -0.02 -0.03 11 6 0.00 0.17 -0.09 0.00 -0.01 0.01 0.00 -0.06 0.02 12 1 -0.00 -0.21 0.13 -0.02 0.04 -0.02 0.00 0.44 -0.26 13 1 -0.00 0.18 0.10 -0.00 0.04 0.01 -0.00 0.32 0.16 14 1 -0.00 0.00 -0.28 -0.00 -0.00 0.00 0.00 0.00 0.29 15 1 0.00 -0.18 0.10 -0.00 0.04 -0.01 0.00 -0.32 0.16 16 1 0.00 0.21 0.13 -0.02 0.04 0.02 -0.00 -0.44 -0.26 17 1 0.26 0.41 0.01 -0.45 -0.47 0.05 0.11 0.21 0.01 18 1 -0.26 -0.41 0.01 -0.45 -0.47 -0.05 -0.11 -0.21 0.01 31 32 33 A' A" A' Frequencies -- 1410.1481 1488.1702 1490.3385 Red. masses -- 1.2109 2.1396 1.0596 Frc consts -- 1.4187 2.7918 1.3866 IR Inten -- 2.6160 4.5368 0.9512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.00 0.00 0.03 -0.04 0.03 -0.00 2 6 -0.13 -0.05 0.00 -0.00 -0.00 0.01 0.01 -0.03 -0.00 3 1 0.58 -0.02 -0.00 0.00 -0.00 -0.03 0.25 -0.01 0.00 4 1 0.43 0.31 -0.19 0.01 -0.01 -0.00 -0.23 0.26 0.25 5 1 0.43 0.31 0.19 -0.01 0.01 -0.00 -0.23 0.26 -0.25 6 6 -0.00 0.01 0.00 -0.00 -0.00 -0.16 -0.01 -0.01 0.00 7 6 0.00 0.01 0.00 0.00 -0.09 0.05 0.00 0.01 0.01 8 6 0.00 -0.00 -0.00 -0.00 0.14 0.01 -0.00 0.01 -0.01 9 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.13 -0.00 -0.01 0.00 10 6 0.00 -0.00 0.00 0.00 -0.14 0.01 -0.00 0.01 0.01 11 6 0.00 0.01 -0.00 -0.00 0.09 0.05 0.00 0.01 -0.01 12 1 -0.01 -0.03 0.02 -0.00 -0.13 0.19 0.00 -0.02 0.01 13 1 0.00 -0.02 -0.00 -0.00 0.30 0.27 -0.00 -0.03 -0.02 14 1 -0.00 -0.00 -0.00 0.00 -0.00 0.63 0.00 -0.01 -0.00 15 1 0.00 -0.02 0.00 0.00 -0.30 0.27 -0.00 -0.03 0.02 16 1 -0.01 -0.03 -0.02 0.00 0.13 0.19 0.00 -0.02 -0.01 17 1 0.01 0.02 0.01 -0.05 -0.17 -0.01 0.34 -0.24 -0.33 18 1 0.01 0.02 -0.01 0.05 0.17 -0.01 0.34 -0.24 0.33 34 35 36 A" A' A' Frequencies -- 1496.4094 1508.6544 1531.9399 Red. masses -- 1.0396 1.0869 2.1701 Frc consts -- 1.3716 1.4576 3.0006 IR Inten -- 9.6533 4.0446 11.5585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.04 -0.06 0.00 -0.00 -0.03 0.00 2 6 -0.00 0.00 -0.05 0.02 -0.03 -0.00 -0.00 -0.01 -0.00 3 1 -0.00 0.00 0.71 0.29 -0.02 0.00 0.09 -0.00 0.00 4 1 0.16 0.47 0.05 -0.28 0.28 0.30 -0.04 0.07 0.05 5 1 -0.16 -0.47 0.05 -0.28 0.28 -0.30 -0.04 0.07 -0.05 6 6 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.14 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.07 -0.10 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.11 0.10 9 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.10 -0.00 10 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.11 -0.10 11 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.07 0.10 12 1 -0.00 -0.01 0.00 -0.00 -0.04 0.02 0.00 0.41 -0.16 13 1 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.44 0.20 14 1 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.13 0.00 15 1 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.44 -0.20 16 1 0.00 0.01 0.00 -0.00 -0.04 -0.02 0.00 0.41 0.16 17 1 -0.05 -0.02 0.00 -0.23 0.26 0.29 0.03 -0.04 -0.02 18 1 0.05 0.02 0.00 -0.23 0.26 -0.29 0.03 -0.04 0.02 37 38 39 A" A' A' Frequencies -- 1621.5120 1642.7363 3022.7228 Red. masses -- 5.2614 5.4128 1.0403 Frc consts -- 8.1507 8.6062 5.6004 IR Inten -- 0.7049 6.5729 28.2260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.00 0.03 0.00 0.03 -0.02 0.00 2 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.04 -0.01 -0.00 3 1 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.48 0.00 4 1 0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.25 -0.16 0.42 5 1 -0.00 0.00 0.00 -0.00 -0.03 0.00 0.25 -0.16 -0.42 6 6 -0.00 0.00 -0.29 -0.00 -0.22 -0.00 0.00 0.00 0.00 7 6 0.00 0.10 0.18 0.00 0.29 0.08 -0.00 0.00 -0.00 8 6 -0.00 0.07 -0.20 -0.00 -0.27 0.07 -0.00 -0.00 -0.00 9 6 0.00 -0.00 0.35 0.00 0.14 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.07 -0.20 -0.00 -0.27 -0.07 -0.00 -0.00 0.00 11 6 -0.00 -0.10 0.18 0.00 0.29 -0.08 -0.00 0.00 0.00 12 1 0.00 0.30 -0.04 -0.00 -0.32 0.27 0.00 -0.00 -0.01 13 1 0.00 0.25 -0.04 -0.00 0.25 0.23 0.00 0.00 -0.00 14 1 -0.00 0.00 -0.50 -0.00 0.15 -0.00 0.00 -0.00 0.00 15 1 -0.00 -0.25 -0.04 -0.00 0.25 -0.23 0.00 0.00 0.00 16 1 -0.00 -0.30 -0.04 -0.00 -0.32 -0.27 0.00 -0.00 0.01 17 1 -0.04 -0.16 -0.02 0.01 0.02 -0.01 -0.16 0.12 -0.28 18 1 0.04 0.16 -0.02 0.01 0.02 0.01 -0.16 0.12 0.28 40 41 42 A' A" A' Frequencies -- 3023.8320 3052.4114 3085.5486 Red. masses -- 1.0531 1.1030 1.1017 Frc consts -- 5.6735 6.0552 6.1797 IR Inten -- 33.4462 6.8342 44.7015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.00 0.00 -0.00 -0.09 0.01 -0.01 0.00 2 6 -0.02 -0.02 -0.00 -0.00 -0.00 0.03 0.04 -0.08 -0.00 3 1 -0.02 0.39 -0.00 0.00 0.00 0.01 -0.01 0.78 -0.00 4 1 0.12 -0.08 0.19 -0.12 0.08 -0.19 -0.21 0.12 -0.36 5 1 0.12 -0.08 -0.19 0.12 -0.08 -0.19 -0.21 0.12 0.36 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 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 17 1 0.28 -0.20 0.49 0.32 -0.23 0.53 -0.04 0.03 -0.07 18 1 0.28 -0.20 -0.49 -0.32 0.23 0.53 -0.04 0.03 0.07 43 44 45 A" A' A" Frequencies -- 3091.4275 3148.5934 3149.5648 Red. masses -- 1.1032 1.0864 1.0876 Frc consts -- 6.2117 6.3458 6.3563 IR Inten -- 32.9134 9.8442 6.4021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 1 -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 4 1 0.34 -0.21 0.53 0.00 0.00 -0.00 0.01 -0.00 0.01 5 1 -0.34 0.21 0.53 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 0.00 -0.02 0.04 -0.00 0.03 -0.05 8 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 0.00 0.01 0.02 9 6 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 -0.01 0.02 11 6 -0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.03 -0.05 12 1 0.00 -0.01 -0.01 -0.00 0.29 0.51 -0.00 0.32 0.57 13 1 0.00 -0.00 0.00 0.00 0.17 -0.31 0.00 0.13 -0.23 14 1 -0.00 0.00 0.00 -0.00 -0.23 0.00 -0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 0.00 0.17 0.31 -0.00 -0.13 -0.23 16 1 -0.00 0.01 -0.01 -0.00 0.29 -0.51 0.00 -0.32 0.57 17 1 0.12 -0.08 0.19 -0.01 0.01 -0.01 0.01 -0.01 0.01 18 1 -0.12 0.08 0.19 -0.01 0.01 0.01 -0.01 0.01 0.01 46 47 48 A' A" A' Frequencies -- 3163.6025 3172.0127 3184.4792 Red. masses -- 1.0892 1.0931 1.0972 Frc consts -- 6.4226 6.4802 6.5555 IR Inten -- 4.6560 32.2450 15.0360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 -0.02 0.03 -0.00 0.01 -0.02 -0.00 0.01 -0.01 8 6 0.00 0.02 0.03 -0.00 -0.03 -0.05 -0.00 -0.02 -0.04 9 6 -0.00 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.00 10 6 0.00 0.02 -0.03 0.00 0.03 -0.05 -0.00 -0.02 0.04 11 6 0.00 -0.02 -0.03 0.00 -0.01 -0.02 -0.00 0.01 0.01 12 1 -0.00 0.18 0.31 -0.00 0.13 0.22 0.00 -0.07 -0.13 13 1 -0.00 -0.19 0.33 -0.00 -0.33 0.57 0.00 0.23 -0.41 14 1 0.00 0.66 -0.00 -0.00 -0.00 -0.01 0.00 0.71 -0.00 15 1 -0.00 -0.19 -0.33 0.00 0.33 0.57 0.00 0.23 0.41 16 1 -0.00 0.18 -0.31 0.00 -0.13 0.22 0.00 -0.07 0.13 17 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 Molecular mass: 106.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 395.210950 1236.992274 1489.661811 X 0.198485 0.000000 0.980104 Y 0.980104 0.000000 -0.198485 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21916 0.07002 0.05814 Rotational constants (GHZ): 4.56653 1.45898 1.21151 Zero-point vibrational energy 409699.5 (Joules/Mol) 97.92054 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.27 194.17 315.10 447.38 512.02 (Kelvin) 596.20 719.22 816.23 918.85 1024.60 1100.09 1128.36 1140.25 1227.80 1323.00 1392.26 1402.35 1429.02 1469.57 1511.35 1519.12 1555.49 1611.74 1700.83 1732.28 1760.89 1829.24 1923.11 1947.73 1967.37 2028.89 2141.15 2144.26 2153.00 2170.62 2204.12 2332.99 2363.53 4349.02 4350.62 4391.74 4439.42 4447.87 4530.12 4531.52 4551.72 4563.82 4581.76 Zero-point correction= 0.156046 (Hartree/Particle) Thermal correction to Energy= 0.163400 Thermal correction to Enthalpy= 0.164344 Thermal correction to Gibbs Free Energy= 0.123855 Sum of electronic and zero-point Energies= -310.814790 Sum of electronic and thermal Energies= -310.807436 Sum of electronic and thermal Enthalpies= -310.806492 Sum of electronic and thermal Free Energies= -310.846981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.535 28.006 85.216 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.894 Rotational 0.889 2.981 28.078 Vibrational 100.757 22.044 17.244 Vibration 1 0.594 1.981 5.201 Vibration 2 0.613 1.918 2.874 Vibration 3 0.647 1.812 1.967 Vibration 4 0.700 1.653 1.357 Vibration 5 0.731 1.563 1.140 Vibration 6 0.778 1.439 0.911 Vibration 7 0.855 1.250 0.658 Vibration 8 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.107359D-56 -56.969161 -131.176342 Total V=0 0.641352D+15 14.807097 34.094600 Vib (Bot) 0.818385D-70 -70.087042 -161.381379 Vib (Bot) 1 0.502238D+01 0.700910 1.613904 Vib (Bot) 2 0.150874D+01 0.178613 0.411273 Vib (Bot) 3 0.903563D+00 -0.044042 -0.101409 Vib (Bot) 4 0.607783D+00 -0.216251 -0.497937 Vib (Bot) 5 0.516450D+00 -0.286971 -0.660776 Vib (Bot) 6 0.425548D+00 -0.371051 -0.854377 Vib (Bot) 7 0.328817D+00 -0.483046 -1.112255 Vib (Bot) 8 0.272010D+00 -0.565416 -1.301918 Vib (V=0) 0.488895D+02 1.689216 3.889563 Vib (V=0) 1 0.554721D+01 0.744074 1.713295 Vib (V=0) 2 0.208943D+01 0.320028 0.736891 Vib (V=0) 3 0.153268D+01 0.185451 0.427017 Vib (V=0) 4 0.128702D+01 0.109585 0.252330 Vib (V=0) 5 0.121883D+01 0.085944 0.197894 Vib (V=0) 6 0.115658D+01 0.063174 0.145464 Vib (V=0) 7 0.109843D+01 0.040773 0.093883 Vib (V=0) 8 0.106920D+01 0.029059 0.066911 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429431D+08 7.632893 17.575387 Rotational 0.305483D+06 5.484987 12.629650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084007 -0.000000000 0.000051860 2 6 0.000004162 -0.000000000 -0.000033774 3 1 0.000004594 -0.000000000 0.000007430 4 1 -0.000000322 -0.000001469 0.000002245 5 1 -0.000000322 0.000001469 0.000002245 6 6 -0.000098412 0.000000000 0.000009518 7 6 0.000029606 -0.000012601 -0.000015474 8 6 -0.000012330 0.000008843 -0.000011735 9 6 -0.000004130 -0.000000000 0.000022726 10 6 -0.000012330 -0.000008843 -0.000011735 11 6 0.000029606 0.000012601 -0.000015474 12 1 -0.000005224 -0.000004526 -0.000001400 13 1 0.000003771 0.000003963 0.000002121 14 1 0.000006442 -0.000000000 -0.000008471 15 1 0.000003771 -0.000003963 0.000002121 16 1 -0.000005224 0.000004526 -0.000001400 17 1 -0.000013833 -0.000002324 -0.000000400 18 1 -0.000013833 0.000002324 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098412 RMS 0.000021630 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071446 RMS 0.000009956 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 --- 0.00075 0.00258 0.01587 0.01679 0.01713 Eigenvalues --- 0.02044 0.02314 0.02414 0.02584 0.02806 Eigenvalues --- 0.02895 0.04148 0.04363 0.04538 0.04598 Eigenvalues --- 0.07766 0.10871 0.11012 0.11444 0.11871 Eigenvalues --- 0.12059 0.12339 0.12763 0.13537 0.15767 Eigenvalues --- 0.18120 0.19145 0.19576 0.19723 0.19833 Eigenvalues --- 0.27797 0.27910 0.30133 0.32529 0.33089 Eigenvalues --- 0.33136 0.33522 0.34163 0.34938 0.35276 Eigenvalues --- 0.35413 0.35434 0.35695 0.40708 0.40947 Eigenvalues --- 0.45730 0.45961 0.50319 Angle between quadratic step and forces= 55.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029851 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.86D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90414 -0.00002 0.00000 -0.00015 -0.00015 2.90399 R2 2.85560 0.00007 0.00000 0.00030 0.00030 2.85590 R3 2.06713 -0.00000 0.00000 -0.00002 -0.00002 2.06711 R4 2.06713 -0.00000 0.00000 -0.00002 -0.00002 2.06711 R5 2.06521 0.00001 0.00000 0.00002 0.00002 2.06524 R6 2.06439 -0.00000 0.00000 0.00000 0.00000 2.06439 R7 2.06439 -0.00000 0.00000 0.00000 0.00000 2.06439 R8 2.63943 -0.00000 0.00000 -0.00002 -0.00002 2.63941 R9 2.63943 -0.00000 0.00000 -0.00002 -0.00002 2.63941 R10 2.62863 0.00001 0.00000 0.00003 0.00003 2.62866 R11 2.05078 -0.00001 0.00000 -0.00002 -0.00002 2.05076 R12 2.62888 -0.00000 0.00000 -0.00001 -0.00001 2.62887 R13 2.04831 0.00000 0.00000 0.00000 0.00000 2.04832 R14 2.62888 -0.00000 0.00000 -0.00001 -0.00001 2.62887 R15 2.04757 -0.00000 0.00000 -0.00001 -0.00001 2.04756 R16 2.62863 0.00001 0.00000 0.00003 0.00003 2.62866 R17 2.04831 0.00000 0.00000 0.00000 0.00000 2.04832 R18 2.05078 -0.00001 0.00000 -0.00002 -0.00002 2.05076 A1 1.97246 0.00003 0.00000 0.00015 0.00015 1.97262 A2 1.90579 -0.00000 0.00000 0.00006 0.00006 1.90585 A3 1.90579 -0.00000 0.00000 0.00006 0.00006 1.90585 A4 1.90889 -0.00002 0.00000 -0.00019 -0.00019 1.90870 A5 1.90889 -0.00002 0.00000 -0.00019 -0.00019 1.90870 A6 1.85855 0.00001 0.00000 0.00011 0.00011 1.85866 A7 1.93579 0.00001 0.00000 0.00005 0.00005 1.93584 A8 1.93746 0.00000 0.00000 0.00004 0.00004 1.93750 A9 1.93746 0.00000 0.00000 0.00004 0.00004 1.93750 A10 1.88628 -0.00000 0.00000 -0.00004 -0.00004 1.88624 A11 1.88628 -0.00000 0.00000 -0.00004 -0.00004 1.88624 A12 1.87838 -0.00000 0.00000 -0.00004 -0.00004 1.87833 A13 2.11034 -0.00000 0.00000 -0.00002 -0.00002 2.11032 A14 2.11034 -0.00000 0.00000 -0.00002 -0.00002 2.11032 A15 2.06217 0.00001 0.00000 0.00006 0.00006 2.06223 A16 2.11285 -0.00001 0.00000 -0.00004 -0.00004 2.11281 A17 2.08380 0.00001 0.00000 0.00005 0.00005 2.08385 A18 2.08652 0.00000 0.00000 -0.00000 -0.00000 2.08651 A19 2.09679 0.00000 0.00000 0.00000 0.00000 2.09680 A20 2.09106 -0.00001 0.00000 -0.00005 -0.00005 2.09101 A21 2.09532 0.00001 0.00000 0.00004 0.00004 2.09537 A22 2.08491 0.00000 0.00000 0.00001 0.00001 2.08492 A23 2.09913 -0.00000 0.00000 -0.00001 -0.00001 2.09913 A24 2.09913 -0.00000 0.00000 -0.00001 -0.00001 2.09913 A25 2.09679 0.00000 0.00000 0.00000 0.00000 2.09680 A26 2.09532 0.00001 0.00000 0.00004 0.00004 2.09537 A27 2.09106 -0.00001 0.00000 -0.00005 -0.00005 2.09101 A28 2.11285 -0.00001 0.00000 -0.00004 -0.00004 2.11281 A29 2.08380 0.00001 0.00000 0.00005 0.00005 2.08385 A30 2.08652 0.00000 0.00000 -0.00000 -0.00000 2.08651 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04425 0.00000 0.00000 0.00000 0.00000 -1.04425 D3 1.04425 -0.00000 0.00000 -0.00000 -0.00000 1.04425 D4 1.01285 0.00000 0.00000 0.00010 0.00010 1.01295 D5 3.11019 0.00000 0.00000 0.00010 0.00010 3.11029 D6 -1.08449 0.00000 0.00000 0.00009 0.00009 -1.08440 D7 -1.01285 -0.00000 0.00000 -0.00010 -0.00010 -1.01295 D8 1.08449 -0.00000 0.00000 -0.00009 -0.00009 1.08440 D9 -3.11019 -0.00000 0.00000 -0.00010 -0.00010 -3.11029 D10 -1.55681 -0.00001 0.00000 -0.00035 -0.00035 -1.55716 D11 1.55681 0.00001 0.00000 0.00035 0.00035 1.55716 D12 0.57020 -0.00000 0.00000 -0.00031 -0.00031 0.56989 D13 -2.59937 0.00001 0.00000 0.00039 0.00039 -2.59898 D14 2.59937 -0.00001 0.00000 -0.00039 -0.00039 2.59898 D15 -0.57020 0.00000 0.00000 0.00031 0.00031 -0.56989 D16 3.11098 0.00000 0.00000 0.00036 0.00036 3.11134 D17 -0.03634 0.00001 0.00000 0.00044 0.00044 -0.03590 D18 -0.00339 -0.00001 0.00000 -0.00032 -0.00032 -0.00371 D19 3.13247 -0.00001 0.00000 -0.00024 -0.00024 3.13224 D20 -3.11098 -0.00000 0.00000 -0.00036 -0.00036 -3.11134 D21 0.03634 -0.00001 0.00000 -0.00044 -0.00044 0.03590 D22 0.00339 0.00001 0.00000 0.00032 0.00032 0.00371 D23 -3.13247 0.00001 0.00000 0.00024 0.00024 -3.13224 D24 0.00078 0.00000 0.00000 0.00009 0.00009 0.00087 D25 3.13726 0.00000 0.00000 0.00009 0.00009 3.13735 D26 -3.13507 -0.00000 0.00000 0.00000 0.00000 -3.13507 D27 0.00141 0.00000 0.00000 0.00001 0.00001 0.00142 D28 0.00191 0.00000 0.00000 0.00015 0.00015 0.00206 D29 3.13815 -0.00000 0.00000 -0.00019 -0.00019 3.13796 D30 -3.13456 0.00000 0.00000 0.00015 0.00015 -3.13441 D31 0.00169 -0.00000 0.00000 -0.00019 -0.00019 0.00149 D32 -0.00191 -0.00000 0.00000 -0.00015 -0.00015 -0.00206 D33 3.13456 -0.00000 0.00000 -0.00015 -0.00015 3.13441 D34 -3.13815 0.00000 0.00000 0.00019 0.00019 -3.13796 D35 -0.00169 0.00000 0.00000 0.00019 0.00019 -0.00149 D36 -0.00078 -0.00000 0.00000 -0.00009 -0.00009 -0.00087 D37 3.13507 0.00000 0.00000 -0.00000 -0.00000 3.13507 D38 -3.13726 -0.00000 0.00000 -0.00009 -0.00009 -3.13735 D39 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-3.952363D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5111 -DE/DX = 0.0001 ! ! R3 R(1,17) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0924 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R9 R(6,11) 1.3967 -DE/DX = 0.0 ! ! R10 R(7,8) 1.391 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0852 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3911 -DE/DX = 0.0 ! ! R13 R(8,15) 1.0839 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3911 -DE/DX = 0.0 ! ! R15 R(9,14) 1.0835 -DE/DX = 0.0 ! ! R16 R(10,11) 1.391 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0839 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.0139 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.1939 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.1939 -DE/DX = 0.0 ! ! A4 A(6,1,17) 109.3711 -DE/DX = 0.0 ! ! A5 A(6,1,18) 109.3711 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.4871 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9126 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0083 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0083 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.0758 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0758 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6232 -DE/DX = 0.0 ! ! A13 A(1,6,7) 120.9138 -DE/DX = 0.0 ! ! A14 A(1,6,11) 120.9138 -DE/DX = 0.0 ! ! A15 A(7,6,11) 118.1537 -DE/DX = 0.0 ! ! A16 A(6,7,8) 121.0573 -DE/DX = 0.0 ! ! A17 A(6,7,16) 119.3932 -DE/DX = 0.0 ! ! A18 A(8,7,16) 119.5487 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.1374 -DE/DX = 0.0 ! ! A20 A(7,8,15) 119.8088 -DE/DX = 0.0 ! ! A21 A(9,8,15) 120.0531 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.4564 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.2715 -DE/DX = 0.0 ! ! A24 A(10,9,14) 120.2715 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.1374 -DE/DX = 0.0 ! ! A26 A(9,10,13) 120.0531 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.8088 -DE/DX = 0.0 ! ! A28 A(6,11,10) 121.0573 -DE/DX = 0.0 ! ! A29 A(6,11,12) 119.3932 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.5487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.8311 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.8311 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 58.0321 -DE/DX = 0.0 ! ! D5 D(17,1,2,4) 178.201 -DE/DX = 0.0 ! ! D6 D(17,1,2,5) -62.1368 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -58.0321 -DE/DX = 0.0 ! ! D8 D(18,1,2,4) 62.1368 -DE/DX = 0.0 ! ! D9 D(18,1,2,5) -178.201 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -89.1985 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 89.1985 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) 32.6699 -DE/DX = 0.0 ! ! D13 D(17,1,6,11) -148.9331 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 148.9331 -DE/DX = 0.0 ! ! D15 D(18,1,6,11) -32.6699 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 178.2462 -DE/DX = 0.0 ! ! D17 D(1,6,7,16) -2.0823 -DE/DX = 0.0 ! ! D18 D(11,6,7,8) -0.194 -DE/DX = 0.0 ! ! D19 D(11,6,7,16) 179.4775 -DE/DX = 0.0 ! ! D20 D(1,6,11,10) -178.2462 -DE/DX = 0.0 ! ! D21 D(1,6,11,12) 2.0823 -DE/DX = 0.0 ! ! D22 D(7,6,11,10) 0.194 -DE/DX = 0.0 ! ! D23 D(7,6,11,12) -179.4775 -DE/DX = 0.0 ! ! D24 D(6,7,8,9) 0.0447 -DE/DX = 0.0 ! ! D25 D(6,7,8,15) 179.7516 -DE/DX = 0.0 ! ! D26 D(16,7,8,9) -179.6263 -DE/DX = 0.0 ! ! D27 D(16,7,8,15) 0.0806 -DE/DX = 0.0 ! ! D28 D(7,8,9,10) 0.1092 -DE/DX = 0.0 ! ! D29 D(7,8,9,14) 179.8028 -DE/DX = 0.0 ! ! D30 D(15,8,9,10) -179.5971 -DE/DX = 0.0 ! ! D31 D(15,8,9,14) 0.0966 -DE/DX = 0.0 ! ! D32 D(8,9,10,11) -0.1092 -DE/DX = 0.0 ! ! D33 D(8,9,10,13) 179.5971 -DE/DX = 0.0 ! ! D34 D(14,9,10,11) -179.8028 -DE/DX = 0.0 ! ! D35 D(14,9,10,13) -0.0966 -DE/DX = 0.0 ! ! D36 D(9,10,11,6) -0.0447 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 179.6263 -DE/DX = 0.0 ! ! D38 D(13,10,11,6) -179.7516 -DE/DX = 0.0 ! ! D39 D(13,10,11,12) -0.0806 -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 0.155123D+00 0.394283D+00 0.131519D+01 x 0.138807D+00 0.352811D+00 0.117685D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.692520D-01 0.176021D+00 0.587143D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.934592D+02 0.138492D+02 0.154093D+02 aniso 0.466762D+02 0.691670D+01 0.769587D+01 xx 0.108754D+03 0.161157D+02 0.179311D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.970729D+02 0.143847D+02 0.160052D+02 zx 0.205901D+02 0.305114D+01 0.339485D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.745504D+02 0.110472D+02 0.122917D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05675435 0.00000000 -0.07846444 6 -2.60300307 0.00000000 1.31818755 1 -2.32155065 0.00000000 3.36413264 1 -3.71765691 1.66612535 0.82496490 1 -3.71765691 -1.66612535 0.82496490 6 -0.34193303 0.00000000 -2.91978976 6 -0.50886930 -2.26425309 -4.26584818 6 -0.83995584 -2.27041536 -6.87353920 6 -1.00903955 0.00000000 -8.18793398 6 -0.83995584 2.27041536 -6.87353920 6 -0.50886930 2.26425309 -4.26584818 1 -0.36771362 4.04587537 -3.26006956 1 -0.95696992 4.05006389 -7.88088525 1 -1.26090559 0.00000000 -10.21995069 1 -0.95696992 -4.05006389 -7.88088525 1 -0.36771362 -4.04587537 -3.26006956 1 1.03617171 -1.65615802 0.50092217 1 1.03617171 1.65615802 0.50092217 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.155123D+00 0.394283D+00 0.131519D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.155123D+00 0.394283D+00 0.131519D+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 0.934592D+02 0.138492D+02 0.154093D+02 aniso 0.466762D+02 0.691670D+01 0.769587D+01 xx 0.649168D+02 0.961967D+01 0.107033D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.970729D+02 0.143847D+02 0.160052D+02 zx 0.128084D+01 0.189801D+00 0.211182D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.118388D+03 0.175433D+02 0.195195D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H10\BESSELMAN\03-Aug- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C8H10 ethylbenzene Cs conformer 2\\0,1\C,-0.0505620015,0. 0000000001,0.00833752\C,0.0092446568,0.0000000001,1.5439771645\H,1.044 5249102,0.,1.8940433564\H,-0.4876328449,0.8816755661,1.9552644315\H,-0 .4876328451,-0.8816755658,1.9552644315\C,-1.4633484324,0.0000000002,-0 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THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 25 minutes 39.7 seconds. Elapsed time: 0 days 0 hours 25 minutes 44.8 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:18:38 2024.