Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611648/Gau-2359.inp" -scrdir="/scratch/webmo-13362/611648/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2360. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C6H12 trans 3-methyl-2-pentene Cs --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 3 A5 4 D4 0 C 7 B7 2 A6 3 D5 0 C 8 B8 7 A7 2 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 2 D10 0 H 7 B13 2 A12 3 D11 0 H 2 B14 3 A13 4 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54064 B2 1.54064 B3 1.09594 B4 1.09773 B5 1.0963 B6 1.509 B7 1.33544 B8 1.50257 B9 1.09871 B10 1.09871 B11 1.09545 B12 1.09221 B13 1.09386 B14 1.09942 B15 1.09594 B16 1.0963 B17 1.09773 A1 110.69136 A2 111.135 A3 110.88756 A4 111.03019 A5 110.91539 A6 125.66494 A7 125.35739 A8 111.33469 A9 111.33469 A10 111.53552 A11 118.64346 A12 115.46717 A13 108.07252 A14 111.135 A15 111.03019 A16 110.88756 D1 177.50169 D2 -62.72065 D3 56.94888 D4 -58.93447 D5 118.28238 D6 -180. D7 120.60221 D8 -120.60221 D9 0. D10 0. D11 -61.71762 D12 59.333 D13 -177.50169 D14 -56.94888 D15 62.72065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 estimate D2E/DX2 ! ! R2 R(1,16) 1.0959 estimate D2E/DX2 ! ! R3 R(1,17) 1.0963 estimate D2E/DX2 ! ! R4 R(1,18) 1.0977 estimate D2E/DX2 ! ! R5 R(2,3) 1.5406 estimate D2E/DX2 ! ! R6 R(2,7) 1.509 estimate D2E/DX2 ! ! R7 R(2,15) 1.0994 estimate D2E/DX2 ! ! R8 R(3,4) 1.0959 estimate D2E/DX2 ! ! R9 R(3,5) 1.0977 estimate D2E/DX2 ! ! R10 R(3,6) 1.0963 estimate D2E/DX2 ! ! R11 R(7,8) 1.3354 estimate D2E/DX2 ! ! R12 R(7,14) 1.0939 estimate D2E/DX2 ! ! R13 R(8,9) 1.5026 estimate D2E/DX2 ! ! R14 R(8,13) 1.0922 estimate D2E/DX2 ! ! R15 R(9,10) 1.0987 estimate D2E/DX2 ! ! R16 R(9,11) 1.0987 estimate D2E/DX2 ! ! R17 R(9,12) 1.0954 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.135 estimate D2E/DX2 ! ! A2 A(2,1,17) 111.0302 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.8876 estimate D2E/DX2 ! ! A4 A(16,1,17) 108.25 estimate D2E/DX2 ! ! A5 A(16,1,18) 107.7119 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.6809 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.6914 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.9154 estimate D2E/DX2 ! ! A9 A(1,2,15) 108.0725 estimate D2E/DX2 ! ! A10 A(3,2,7) 110.9154 estimate D2E/DX2 ! ! A11 A(3,2,15) 108.0725 estimate D2E/DX2 ! ! A12 A(7,2,15) 108.0479 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.135 estimate D2E/DX2 ! ! A14 A(2,3,5) 110.8876 estimate D2E/DX2 ! ! A15 A(2,3,6) 111.0302 estimate D2E/DX2 ! ! A16 A(4,3,5) 107.7119 estimate D2E/DX2 ! ! A17 A(4,3,6) 108.25 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.6809 estimate D2E/DX2 ! ! A19 A(2,7,8) 125.6649 estimate D2E/DX2 ! ! A20 A(2,7,14) 115.4672 estimate D2E/DX2 ! ! A21 A(8,7,14) 118.8679 estimate D2E/DX2 ! ! A22 A(7,8,9) 125.3574 estimate D2E/DX2 ! ! A23 A(7,8,13) 118.6435 estimate D2E/DX2 ! ! A24 A(9,8,13) 115.9991 estimate D2E/DX2 ! ! A25 A(8,9,10) 111.3347 estimate D2E/DX2 ! ! A26 A(8,9,11) 111.3347 estimate D2E/DX2 ! ! A27 A(8,9,12) 111.5355 estimate D2E/DX2 ! ! A28 A(10,9,11) 106.5928 estimate D2E/DX2 ! ! A29 A(10,9,12) 107.9108 estimate D2E/DX2 ! ! A30 A(11,9,12) 107.9108 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -177.5017 estimate D2E/DX2 ! ! D2 D(16,1,2,7) 58.9345 estimate D2E/DX2 ! ! D3 D(16,1,2,15) -59.333 estimate D2E/DX2 ! ! D4 D(17,1,2,3) -56.9489 estimate D2E/DX2 ! ! D5 D(17,1,2,7) 179.4873 estimate D2E/DX2 ! ! D6 D(17,1,2,15) 61.2198 estimate D2E/DX2 ! ! D7 D(18,1,2,3) 62.7206 estimate D2E/DX2 ! ! D8 D(18,1,2,7) -60.8432 estimate D2E/DX2 ! ! D9 D(18,1,2,15) -179.1107 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 177.5017 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -62.7206 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 56.9489 estimate D2E/DX2 ! ! D13 D(7,2,3,4) -58.9345 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 60.8432 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -179.4873 estimate D2E/DX2 ! ! D16 D(15,2,3,4) 59.333 estimate D2E/DX2 ! ! D17 D(15,2,3,5) 179.1107 estimate D2E/DX2 ! ! D18 D(15,2,3,6) -61.2198 estimate D2E/DX2 ! ! D19 D(1,2,7,8) -118.2824 estimate D2E/DX2 ! ! D20 D(1,2,7,14) 61.7176 estimate D2E/DX2 ! ! D21 D(3,2,7,8) 118.2824 estimate D2E/DX2 ! ! D22 D(3,2,7,14) -61.7176 estimate D2E/DX2 ! ! D23 D(15,2,7,8) 0.0 estimate D2E/DX2 ! ! D24 D(15,2,7,14) 180.0 estimate D2E/DX2 ! ! D25 D(2,7,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(2,7,8,13) 0.0 estimate D2E/DX2 ! ! D27 D(14,7,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(14,7,8,13) 180.0 estimate D2E/DX2 ! ! D29 D(7,8,9,10) 120.6022 estimate D2E/DX2 ! ! D30 D(7,8,9,11) -120.6022 estimate D2E/DX2 ! ! D31 D(7,8,9,12) 0.0 estimate D2E/DX2 ! ! D32 D(13,8,9,10) -59.3978 estimate D2E/DX2 ! ! D33 D(13,8,9,11) 59.3978 estimate D2E/DX2 ! ! D34 D(13,8,9,12) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 91 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 1.540643 3 6 0 1.441267 0.000000 2.085004 4 1 0 1.450096 0.044559 3.180004 5 1 0 1.973491 -0.911530 1.783553 6 1 0 2.006499 0.857696 1.701927 7 6 0 -0.779303 -1.174552 2.079339 8 6 0 -1.876098 -1.099448 2.837503 9 6 0 -2.646907 -2.274046 3.370328 10 1 0 -2.686099 -2.261617 4.468272 11 1 0 -3.687879 -2.261617 3.019051 12 1 0 -2.197942 -3.223848 3.059979 13 1 0 -2.261750 -0.112978 3.104086 14 1 0 -0.389886 -2.160670 1.810153 15 1 0 -0.493395 0.921386 1.881704 16 1 0 -1.021250 0.044559 -0.395160 17 1 0 0.558083 0.857696 -0.393419 18 1 0 0.470060 -0.911530 -0.391381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540643 0.000000 3 C 2.534658 1.540643 0.000000 4 H 3.495309 2.189125 1.095941 0.000000 5 H 2.811870 2.187363 1.097735 1.771475 0.000000 6 H 2.767352 2.188080 1.096301 1.776369 1.771415 7 C 2.512078 1.508999 2.512078 2.769100 2.781105 8 C 3.574906 2.531872 3.574906 3.534066 3.995680 9 C 4.851444 3.940196 4.851444 4.711431 5.071724 10 H 5.682912 4.571767 5.275417 4.907769 5.544568 11 H 5.275417 4.571767 5.682912 5.634105 5.949815 12 H 4.958591 4.187187 4.958591 4.899497 4.937301 13 H 3.842347 2.751842 3.842347 3.715963 4.507634 14 H 2.845551 2.212044 2.845551 3.181989 2.673314 15 H 2.152487 1.099415 2.152487 2.496311 3.074856 16 H 1.095941 2.189125 3.495309 4.346188 3.824835 17 H 1.096301 2.188080 2.767352 3.771767 3.142092 18 H 1.097735 2.187363 2.811870 3.824835 2.643982 6 7 8 9 10 6 H 0.000000 7 C 3.468885 0.000000 8 C 4.493829 1.335445 0.000000 9 C 5.851970 2.522595 1.502574 0.000000 10 H 6.277201 3.244161 2.160126 1.098714 0.000000 11 H 6.625018 3.244161 2.160126 1.098714 1.761761 12 H 6.015034 2.678397 2.160128 1.095450 1.774113 13 H 4.596325 2.091578 1.092208 2.211209 2.580256 14 H 3.855503 1.093862 2.095343 2.746114 3.514026 15 H 2.507159 2.124561 2.628534 4.130908 4.650784 16 H 3.771767 2.769100 3.534066 4.711431 5.634105 17 H 2.547230 3.468885 4.493829 5.851970 6.625018 18 H 3.142092 2.781105 3.995680 5.071724 5.949815 11 12 13 14 15 11 H 0.000000 12 H 1.774113 0.000000 13 H 2.580256 3.111837 0.000000 14 H 3.514026 2.441615 3.061238 0.000000 15 H 4.650784 4.634305 2.385625 3.084623 0.000000 16 H 4.907769 4.899497 3.715963 3.181989 2.496311 17 H 6.277201 6.015034 4.596325 3.855503 2.507159 18 H 5.544568 4.937301 4.507634 2.673314 3.074856 16 17 18 16 H 0.000000 17 H 1.776369 0.000000 18 H 1.771475 1.771415 0.000000 Stoichiometry C6H12 Framework group CS[SG(C4H4),X(C2H8)] Deg. of freedom 28 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 0.240626 -1.774156 1.267329 2 6 0 -0.233776 -1.037678 -0.000000 3 6 0 0.240626 -1.774156 -1.267329 4 1 0 -0.130078 -1.280945 -2.173094 5 1 0 1.336842 -1.792698 -1.321991 6 1 0 -0.110679 -2.812627 -1.273615 7 6 0 0.240626 0.394810 0.000000 8 6 0 -0.544547 1.475049 0.000000 9 6 0 -0.064515 2.898881 0.000000 10 1 0 -0.430507 3.444107 -0.880881 11 1 0 -0.430507 3.444107 0.880881 12 1 0 1.029527 2.954389 0.000000 13 1 0 -1.627736 1.334981 0.000000 14 1 0 1.325997 0.530840 0.000000 15 1 0 -1.333179 -1.032390 -0.000000 16 1 0 -0.130078 -1.280945 2.173094 17 1 0 -0.110679 -2.812627 1.273615 18 1 0 1.336842 -1.792698 1.321991 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9930845 1.7042404 1.4991189 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 232.7068752770 Hartrees. NAtoms= 18 NActive= 18 NUniq= 13 SFac= 1.92D+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= 114 RedAO= T EigKep= 3.13D-03 NBF= 75 39 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 75 39 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=32774836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.854765382 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0104 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18747 -10.17844 -10.17721 -10.17331 -10.17041 Alpha occ. eigenvalues -- -10.17040 -0.80749 -0.75839 -0.67670 -0.67415 Alpha occ. eigenvalues -- -0.57692 -0.54264 -0.45873 -0.44014 -0.40869 Alpha occ. eigenvalues -- -0.40240 -0.39799 -0.39486 -0.37887 -0.35128 Alpha occ. eigenvalues -- -0.33636 -0.32556 -0.31755 -0.23548 Alpha virt. eigenvalues -- 0.03371 0.10166 0.11389 0.12237 0.15454 Alpha virt. eigenvalues -- 0.16017 0.16382 0.16591 0.17724 0.19159 Alpha virt. eigenvalues -- 0.19468 0.19685 0.20770 0.22717 0.25770 Alpha virt. eigenvalues -- 0.26249 0.32007 0.42969 0.50020 0.50821 Alpha virt. eigenvalues -- 0.52469 0.52957 0.53509 0.57457 0.60259 Alpha virt. eigenvalues -- 0.61708 0.64079 0.64361 0.72313 0.72856 Alpha virt. eigenvalues -- 0.74030 0.77408 0.78121 0.82380 0.82550 Alpha virt. eigenvalues -- 0.85816 0.88148 0.89149 0.89341 0.89917 Alpha virt. eigenvalues -- 0.90594 0.92298 0.93304 0.95483 0.96453 Alpha virt. eigenvalues -- 0.96738 0.98773 1.00099 1.14518 1.22490 Alpha virt. eigenvalues -- 1.29216 1.33029 1.39998 1.42420 1.48822 Alpha virt. eigenvalues -- 1.61749 1.62199 1.65405 1.74776 1.78632 Alpha virt. eigenvalues -- 1.78763 1.86352 1.92399 1.94384 1.97956 Alpha virt. eigenvalues -- 1.98656 2.03356 2.09304 2.12067 2.14875 Alpha virt. eigenvalues -- 2.23696 2.25647 2.25682 2.28102 2.30563 Alpha virt. eigenvalues -- 2.36259 2.39300 2.50132 2.52121 2.56084 Alpha virt. eigenvalues -- 2.71110 2.71992 2.86513 2.96584 4.12992 Alpha virt. eigenvalues -- 4.17902 4.28678 4.29792 4.44065 4.56908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126305 0.367945 -0.058431 0.005340 -0.004917 -0.003404 2 C 0.367945 4.876914 0.367945 -0.029996 -0.034677 -0.028144 3 C -0.058431 0.367945 5.126305 0.368296 0.371843 0.364286 4 H 0.005340 -0.029996 0.368296 0.570886 -0.030632 -0.029079 5 H -0.004917 -0.034677 0.371843 -0.030632 0.582641 -0.031497 6 H -0.003404 -0.028144 0.364286 -0.029079 -0.031497 0.583502 7 C -0.049646 0.396943 -0.049646 0.000465 -0.005535 0.004751 8 C -0.001339 -0.020258 -0.001339 0.001108 0.000181 -0.000031 9 C -0.000174 0.005282 -0.000174 -0.000046 0.000006 0.000003 10 H -0.000004 -0.000142 0.000020 -0.000004 -0.000000 -0.000000 11 H 0.000020 -0.000142 -0.000004 0.000001 0.000000 0.000000 12 H 0.000000 0.000049 0.000000 0.000001 -0.000001 0.000000 13 H 0.000283 -0.013600 0.000283 0.000072 0.000016 -0.000013 14 H -0.002820 -0.057292 -0.002820 0.000016 0.004016 -0.000113 15 H -0.044204 0.375769 -0.044204 -0.003067 0.005596 -0.003204 16 H 0.368296 -0.029996 0.005340 -0.000189 -0.000042 -0.000072 17 H 0.364286 -0.028144 -0.003404 -0.000072 -0.000257 0.003888 18 H 0.371843 -0.034677 -0.004917 -0.000042 0.004784 -0.000257 7 8 9 10 11 12 1 C -0.049646 -0.001339 -0.000174 -0.000004 0.000020 0.000000 2 C 0.396943 -0.020258 0.005282 -0.000142 -0.000142 0.000049 3 C -0.049646 -0.001339 -0.000174 0.000020 -0.000004 0.000000 4 H 0.000465 0.001108 -0.000046 -0.000004 0.000001 0.000001 5 H -0.005535 0.000181 0.000006 -0.000000 0.000000 -0.000001 6 H 0.004751 -0.000031 0.000003 -0.000000 0.000000 0.000000 7 C 4.849376 0.702302 -0.023293 -0.000979 -0.000979 -0.005550 8 C 0.702302 4.840685 0.364653 -0.030590 -0.030590 -0.035541 9 C -0.023293 0.364653 5.102340 0.367411 0.367411 0.373067 10 H -0.000979 -0.030590 0.367411 0.577906 -0.037144 -0.028673 11 H -0.000979 -0.030590 0.367411 -0.037144 0.577906 -0.028673 12 H -0.005550 -0.035541 0.373067 -0.028673 -0.028673 0.562766 13 H -0.045800 0.363837 -0.059085 -0.000600 -0.000600 0.004736 14 H 0.354461 -0.048217 -0.011830 0.000163 0.000163 0.007235 15 H -0.049938 -0.006574 0.000162 -0.000001 -0.000001 0.000017 16 H 0.000465 0.001108 -0.000046 0.000001 -0.000004 0.000001 17 H 0.004751 -0.000031 0.000003 0.000000 -0.000000 0.000000 18 H -0.005535 0.000181 0.000006 0.000000 -0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000283 -0.002820 -0.044204 0.368296 0.364286 0.371843 2 C -0.013600 -0.057292 0.375769 -0.029996 -0.028144 -0.034677 3 C 0.000283 -0.002820 -0.044204 0.005340 -0.003404 -0.004917 4 H 0.000072 0.000016 -0.003067 -0.000189 -0.000072 -0.000042 5 H 0.000016 0.004016 0.005596 -0.000042 -0.000257 0.004784 6 H -0.000013 -0.000113 -0.003204 -0.000072 0.003888 -0.000257 7 C -0.045800 0.354461 -0.049938 0.000465 0.004751 -0.005535 8 C 0.363837 -0.048217 -0.006574 0.001108 -0.000031 0.000181 9 C -0.059085 -0.011830 0.000162 -0.000046 0.000003 0.000006 10 H -0.000600 0.000163 -0.000001 0.000001 0.000000 0.000000 11 H -0.000600 0.000163 -0.000001 -0.000004 -0.000000 -0.000000 12 H 0.004736 0.007235 0.000017 0.000001 0.000000 -0.000001 13 H 0.619408 0.007191 0.007836 0.000072 -0.000013 0.000016 14 H 0.007191 0.631552 0.006002 0.000016 -0.000113 0.004016 15 H 0.007836 0.006002 0.631855 -0.003067 -0.003204 0.005596 16 H 0.000072 0.000016 -0.003067 0.570886 -0.029079 -0.030632 17 H -0.000013 -0.000113 -0.003204 -0.029079 0.583502 -0.031497 18 H 0.000016 0.004016 0.005596 -0.030632 -0.031497 0.582641 Mulliken charges: 1 1 C -0.439380 2 C -0.113779 3 C -0.439380 4 H 0.146941 5 H 0.138472 6 H 0.139383 7 C -0.076616 8 C -0.099544 9 C -0.485696 10 H 0.152636 11 H 0.152636 12 H 0.150567 13 H 0.115960 14 H 0.108371 15 H 0.124631 16 H 0.146941 17 H 0.139383 18 H 0.138472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014583 2 C 0.010852 3 C -0.014583 7 C 0.031755 8 C 0.016416 9 C -0.029857 Electronic spatial extent (au): = 877.7163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0717 Y= 0.0720 Z= 0.0000 Tot= 0.1016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5666 YY= -38.4934 ZZ= -41.0861 XY= -0.1021 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8154 YY= 0.8886 ZZ= -1.7041 XY= -0.1021 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5184 YYY= 3.0153 ZZZ= 0.0000 XYY= -2.0981 XXY= 1.0628 XXZ= -0.0000 XZZ= -0.9724 YZZ= 0.9232 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.0082 YYYY= -869.1682 ZZZZ= -224.1010 XXXY= 31.4502 XXXZ= -0.0000 YYYX= 32.4391 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -163.4613 XXZZ= -56.5522 YYZZ= -186.2733 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 10.5130 N-N= 2.327068752770D+02 E-N=-1.009930279846D+03 KE= 2.334327928544D+02 Symmetry A' KE= 1.882164851617D+02 Symmetry A" KE= 4.521630769270D+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 -0.000634348 -0.000348942 0.000060396 2 6 0.000129959 0.000104332 -0.000089835 3 6 -0.000280637 -0.000348942 0.000572091 4 1 0.000035220 0.000025857 -0.000309978 5 1 0.000026287 0.000043683 -0.000044805 6 1 0.000164591 0.000236675 -0.000135894 7 6 0.000021095 -0.000038628 -0.000014582 8 6 0.000026326 0.000053483 -0.000018198 9 6 0.000072019 -0.000113907 -0.000049783 10 1 -0.000117934 0.000042500 -0.000028380 11 1 -0.000015121 0.000042500 0.000120354 12 1 0.000046909 0.000006238 -0.000032426 13 1 -0.000003231 -0.000010083 0.000002233 14 1 -0.000008354 0.000007496 0.000005775 15 1 -0.000001698 -0.000008478 0.000001173 16 1 0.000302428 0.000025857 0.000076578 17 1 0.000185284 0.000236675 -0.000105959 18 1 0.000051203 0.000043683 -0.000008760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634348 RMS 0.000170140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317518 RMS 0.000076102 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00647 0.00732 0.01599 Eigenvalues --- 0.01642 0.02943 0.03881 0.04737 0.05403 Eigenvalues --- 0.05403 0.05455 0.05455 0.05701 0.07088 Eigenvalues --- 0.07186 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16671 0.18078 0.22000 Eigenvalues --- 0.22000 0.28462 0.28462 0.31451 0.32109 Eigenvalues --- 0.33747 0.33825 0.33825 0.33934 0.33934 Eigenvalues --- 0.34094 0.34094 0.34135 0.34135 0.34190 Eigenvalues --- 0.34370 0.34559 0.58238 RFO step: Lambda=-1.97090095D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028788 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 4.32D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91139 -0.00002 0.00000 -0.00008 -0.00008 2.91131 R2 2.07103 -0.00031 0.00000 -0.00090 -0.00090 2.07013 R3 2.07171 0.00032 0.00000 0.00093 0.00093 2.07264 R4 2.07442 -0.00001 0.00000 -0.00003 -0.00003 2.07438 R5 2.91139 -0.00002 0.00000 -0.00008 -0.00008 2.91131 R6 2.85160 -0.00001 0.00000 -0.00003 -0.00003 2.85157 R7 2.07759 -0.00001 0.00000 -0.00002 -0.00002 2.07758 R8 2.07103 -0.00031 0.00000 -0.00090 -0.00090 2.07013 R9 2.07442 -0.00001 0.00000 -0.00003 -0.00003 2.07438 R10 2.07171 0.00032 0.00000 0.00093 0.00093 2.07264 R11 2.52362 -0.00001 0.00000 -0.00002 -0.00002 2.52361 R12 2.06710 -0.00001 0.00000 -0.00003 -0.00003 2.06707 R13 2.83945 0.00003 0.00000 0.00009 0.00009 2.83954 R14 2.06397 -0.00001 0.00000 -0.00002 -0.00002 2.06395 R15 2.07627 -0.00002 0.00000 -0.00007 -0.00007 2.07620 R16 2.07627 -0.00002 0.00000 -0.00007 -0.00007 2.07620 R17 2.07010 0.00002 0.00000 0.00007 0.00007 2.07017 A1 1.93967 0.00007 0.00000 0.00062 0.00062 1.94029 A2 1.93784 -0.00004 0.00000 -0.00048 -0.00048 1.93737 A3 1.93535 0.00002 0.00000 0.00012 0.00012 1.93547 A4 1.88932 -0.00002 0.00000 -0.00016 -0.00016 1.88916 A5 1.87993 0.00000 0.00000 0.00042 0.00042 1.88035 A6 1.87939 -0.00003 0.00000 -0.00054 -0.00054 1.87885 A7 1.93193 0.00007 0.00000 0.00045 0.00045 1.93238 A8 1.93584 -0.00003 0.00000 -0.00021 -0.00021 1.93563 A9 1.88622 -0.00001 0.00000 0.00001 0.00001 1.88624 A10 1.93584 -0.00003 0.00000 -0.00021 -0.00021 1.93563 A11 1.88622 -0.00001 0.00000 0.00001 0.00001 1.88624 A12 1.88579 0.00002 0.00000 -0.00006 -0.00006 1.88573 A13 1.93967 0.00007 0.00000 0.00062 0.00062 1.94029 A14 1.93535 0.00002 0.00000 0.00012 0.00012 1.93547 A15 1.93784 -0.00004 0.00000 -0.00048 -0.00048 1.93737 A16 1.87993 0.00000 0.00000 0.00042 0.00042 1.88035 A17 1.88932 -0.00002 0.00000 -0.00016 -0.00016 1.88916 A18 1.87939 -0.00003 0.00000 -0.00054 -0.00054 1.87885 A19 2.19327 -0.00002 0.00000 -0.00010 -0.00010 2.19317 A20 2.01528 0.00002 0.00000 0.00009 0.00009 2.01537 A21 2.07464 0.00001 0.00000 0.00001 0.00001 2.07465 A22 2.18790 -0.00001 0.00000 -0.00005 -0.00005 2.18785 A23 2.07072 0.00001 0.00000 0.00008 0.00008 2.07080 A24 2.02457 -0.00000 0.00000 -0.00002 -0.00002 2.02454 A25 1.94316 0.00003 0.00000 0.00004 0.00004 1.94320 A26 1.94316 0.00003 0.00000 0.00004 0.00004 1.94320 A27 1.94666 -0.00005 0.00000 -0.00005 -0.00005 1.94661 A28 1.86040 -0.00011 0.00000 -0.00121 -0.00121 1.85918 A29 1.88340 0.00005 0.00000 0.00058 0.00058 1.88398 A30 1.88340 0.00005 0.00000 0.00058 0.00058 1.88398 D1 -3.09799 0.00001 0.00000 0.00020 0.00020 -3.09779 D2 1.02860 0.00002 0.00000 0.00030 0.00030 1.02890 D3 -1.03556 0.00003 0.00000 0.00048 0.00048 -1.03507 D4 -0.99395 0.00000 0.00000 0.00010 0.00010 -0.99385 D5 3.13264 0.00002 0.00000 0.00019 0.00019 3.13284 D6 1.06849 0.00002 0.00000 0.00038 0.00038 1.06887 D7 1.09468 -0.00005 0.00000 -0.00082 -0.00082 1.09386 D8 -1.06191 -0.00003 0.00000 -0.00072 -0.00072 -1.06264 D9 -3.12607 -0.00003 0.00000 -0.00053 -0.00053 -3.12661 D10 3.09799 -0.00001 0.00000 -0.00020 -0.00020 3.09779 D11 -1.09468 0.00005 0.00000 0.00082 0.00082 -1.09386 D12 0.99395 -0.00000 0.00000 -0.00010 -0.00010 0.99385 D13 -1.02860 -0.00002 0.00000 -0.00030 -0.00030 -1.02890 D14 1.06191 0.00003 0.00000 0.00072 0.00072 1.06264 D15 -3.13264 -0.00002 0.00000 -0.00019 -0.00019 -3.13284 D16 1.03556 -0.00003 0.00000 -0.00048 -0.00048 1.03507 D17 3.12607 0.00003 0.00000 0.00053 0.00053 3.12661 D18 -1.06849 -0.00002 0.00000 -0.00038 -0.00038 -1.06887 D19 -2.06442 0.00002 0.00000 0.00014 0.00014 -2.06428 D20 1.07718 0.00002 0.00000 0.00014 0.00014 1.07732 D21 2.06442 -0.00002 0.00000 -0.00014 -0.00014 2.06428 D22 -1.07718 -0.00002 0.00000 -0.00014 -0.00014 -1.07732 D23 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 2.10491 0.00005 0.00000 0.00074 0.00074 2.10564 D30 -2.10491 -0.00005 0.00000 -0.00074 -0.00074 -2.10564 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -1.03669 0.00005 0.00000 0.00074 0.00074 -1.03595 D33 1.03669 -0.00005 0.00000 -0.00074 -0.00074 1.03595 D34 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.001127 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-9.854911D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0959 -DE/DX = -0.0003 ! ! R3 R(1,17) 1.0963 -DE/DX = 0.0003 ! ! R4 R(1,18) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R6 R(2,7) 1.509 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0959 -DE/DX = -0.0003 ! ! R9 R(3,5) 1.0977 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0963 -DE/DX = 0.0003 ! ! R11 R(7,8) 1.3354 -DE/DX = 0.0 ! ! R12 R(7,14) 1.0939 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5026 -DE/DX = 0.0 ! ! R14 R(8,13) 1.0922 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.135 -DE/DX = 0.0001 ! ! A2 A(2,1,17) 111.0302 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.8876 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.25 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.7119 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.6809 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6914 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 110.9154 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.0725 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.9154 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.0725 -DE/DX = 0.0 ! ! A12 A(7,2,15) 108.0479 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.135 -DE/DX = 0.0001 ! ! A14 A(2,3,5) 110.8876 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.0302 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7119 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.25 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.6809 -DE/DX = 0.0 ! ! A19 A(2,7,8) 125.6649 -DE/DX = 0.0 ! ! A20 A(2,7,14) 115.4672 -DE/DX = 0.0 ! ! A21 A(8,7,14) 118.8679 -DE/DX = 0.0 ! ! A22 A(7,8,9) 125.3574 -DE/DX = 0.0 ! ! A23 A(7,8,13) 118.6435 -DE/DX = 0.0 ! ! A24 A(9,8,13) 115.9991 -DE/DX = 0.0 ! ! A25 A(8,9,10) 111.3347 -DE/DX = 0.0 ! ! A26 A(8,9,11) 111.3347 -DE/DX = 0.0 ! ! A27 A(8,9,12) 111.5355 -DE/DX = -0.0001 ! ! A28 A(10,9,11) 106.5928 -DE/DX = -0.0001 ! ! A29 A(10,9,12) 107.9108 -DE/DX = 0.0001 ! ! A30 A(11,9,12) 107.9108 -DE/DX = 0.0001 ! ! D1 D(16,1,2,3) -177.5017 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 58.9345 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) -59.333 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -56.9489 -DE/DX = 0.0 ! ! D5 D(17,1,2,7) 179.4873 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 61.2198 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 62.7206 -DE/DX = 0.0 ! ! D8 D(18,1,2,7) -60.8432 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -179.1107 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.5017 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -62.7206 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 56.9489 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -58.9345 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 60.8432 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -179.4873 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) 59.333 -DE/DX = 0.0 ! ! D17 D(15,2,3,5) 179.1107 -DE/DX = 0.0 ! ! D18 D(15,2,3,6) -61.2198 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -118.2824 -DE/DX = 0.0 ! ! D20 D(1,2,7,14) 61.7176 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) 118.2824 -DE/DX = 0.0 ! ! D22 D(3,2,7,14) -61.7176 -DE/DX = 0.0 ! ! D23 D(15,2,7,8) 0.0 -DE/DX = 0.0 ! ! D24 D(15,2,7,14) 180.0 -DE/DX = 0.0 ! ! D25 D(2,7,8,9) -180.0 -DE/DX = 0.0 ! ! D26 D(2,7,8,13) 0.0 -DE/DX = 0.0 ! ! D27 D(14,7,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(14,7,8,13) 180.0 -DE/DX = 0.0 ! ! D29 D(7,8,9,10) 120.6022 -DE/DX = 0.0001 ! ! D30 D(7,8,9,11) -120.6022 -DE/DX = -0.0001 ! ! D31 D(7,8,9,12) 0.0 -DE/DX = 0.0 ! ! D32 D(13,8,9,10) -59.3978 -DE/DX = 0.0001 ! ! D33 D(13,8,9,11) 59.3978 -DE/DX = -0.0001 ! ! D34 D(13,8,9,12) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540643 3 6 0 1.441267 0.000000 2.085004 4 1 0 1.450096 0.044559 3.180004 5 1 0 1.973491 -0.911530 1.783553 6 1 0 2.006499 0.857696 1.701927 7 6 0 -0.779303 -1.174552 2.079339 8 6 0 -1.876098 -1.099448 2.837503 9 6 0 -2.646907 -2.274046 3.370328 10 1 0 -2.686099 -2.261617 4.468272 11 1 0 -3.687879 -2.261617 3.019051 12 1 0 -2.197942 -3.223848 3.059979 13 1 0 -2.261750 -0.112978 3.104086 14 1 0 -0.389886 -2.160670 1.810153 15 1 0 -0.493395 0.921386 1.881704 16 1 0 -1.021250 0.044559 -0.395160 17 1 0 0.558083 0.857696 -0.393419 18 1 0 0.470060 -0.911530 -0.391381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540643 0.000000 3 C 2.534658 1.540643 0.000000 4 H 3.495309 2.189125 1.095941 0.000000 5 H 2.811870 2.187363 1.097735 1.771475 0.000000 6 H 2.767352 2.188080 1.096301 1.776369 1.771415 7 C 2.512078 1.508999 2.512078 2.769100 2.781105 8 C 3.574906 2.531872 3.574906 3.534066 3.995680 9 C 4.851444 3.940196 4.851444 4.711431 5.071724 10 H 5.682912 4.571767 5.275417 4.907769 5.544568 11 H 5.275417 4.571767 5.682912 5.634105 5.949815 12 H 4.958591 4.187187 4.958591 4.899497 4.937301 13 H 3.842347 2.751842 3.842347 3.715963 4.507634 14 H 2.845551 2.212044 2.845551 3.181989 2.673314 15 H 2.152487 1.099415 2.152487 2.496311 3.074856 16 H 1.095941 2.189125 3.495309 4.346188 3.824835 17 H 1.096301 2.188080 2.767352 3.771767 3.142092 18 H 1.097735 2.187363 2.811870 3.824835 2.643982 6 7 8 9 10 6 H 0.000000 7 C 3.468885 0.000000 8 C 4.493829 1.335445 0.000000 9 C 5.851970 2.522595 1.502574 0.000000 10 H 6.277201 3.244161 2.160126 1.098714 0.000000 11 H 6.625018 3.244161 2.160126 1.098714 1.761761 12 H 6.015034 2.678397 2.160128 1.095450 1.774113 13 H 4.596325 2.091578 1.092208 2.211209 2.580256 14 H 3.855503 1.093862 2.095343 2.746114 3.514026 15 H 2.507159 2.124561 2.628534 4.130908 4.650784 16 H 3.771767 2.769100 3.534066 4.711431 5.634105 17 H 2.547230 3.468885 4.493829 5.851970 6.625018 18 H 3.142092 2.781105 3.995680 5.071724 5.949815 11 12 13 14 15 11 H 0.000000 12 H 1.774113 0.000000 13 H 2.580256 3.111837 0.000000 14 H 3.514026 2.441615 3.061238 0.000000 15 H 4.650784 4.634305 2.385625 3.084623 0.000000 16 H 4.907769 4.899497 3.715963 3.181989 2.496311 17 H 6.277201 6.015034 4.596325 3.855503 2.507159 18 H 5.544568 4.937301 4.507634 2.673314 3.074856 16 17 18 16 H 0.000000 17 H 1.776369 0.000000 18 H 1.771475 1.771415 0.000000 Stoichiometry C6H12 Framework group CS[SG(C4H4),X(C2H8)] Deg. of freedom 28 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 0.240626 -1.774156 1.267329 2 6 0 -0.233776 -1.037678 0.000000 3 6 0 0.240626 -1.774156 -1.267329 4 1 0 -0.130078 -1.280945 -2.173094 5 1 0 1.336842 -1.792698 -1.321991 6 1 0 -0.110679 -2.812627 -1.273615 7 6 0 0.240626 0.394810 -0.000000 8 6 0 -0.544547 1.475049 -0.000000 9 6 0 -0.064515 2.898881 -0.000000 10 1 0 -0.430507 3.444107 -0.880881 11 1 0 -0.430507 3.444107 0.880881 12 1 0 1.029527 2.954389 -0.000000 13 1 0 -1.627736 1.334981 0.000000 14 1 0 1.325997 0.530840 -0.000000 15 1 0 -1.333179 -1.032390 0.000000 16 1 0 -0.130078 -1.280945 2.173094 17 1 0 -0.110679 -2.812627 1.273615 18 1 0 1.336842 -1.792698 1.321991 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9930845 1.7042404 1.4991189 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,3,A5,4,D4,0 C,7,B7,2,A6,3,D5,0 C,8,B8,7,A7,2,D6,0 H,9,B9,8,A8,7,D7,0 H,9,B10,8,A9,7,D8,0 H,9,B11,8,A10,7,D9,0 H,8,B12,7,A11,2,D10,0 H,7,B13,2,A12,3,D11,0 H,2,B14,3,A13,4,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.54064284 B2=1.54064284 B3=1.09594148 B4=1.09773475 B5=1.09630136 B6=1.50899928 B7=1.33544468 B8=1.502574 B9=1.0987138 B10=1.0987138 B11=1.09544964 B12=1.09220811 B13=1.0938619 B14=1.09941515 B15=1.09594148 B16=1.09630136 B17=1.09773475 A1=110.69135954 A2=111.1350024 A3=110.88756459 A4=111.03019417 A5=110.91538905 A6=125.664936 A7=125.3573947 A8=111.33469031 A9=111.33469031 A10=111.5355152 A11=118.6434648 A12=115.4671651 A13=108.07251941 A14=111.1350024 A15=111.03019417 A16=110.88756459 D1=177.50168824 D2=-62.72064882 D3=56.94887995 D4=-58.93447175 D5=118.28237924 D6=180. D7=120.60221131 D8=-120.60221131 D9=0. D10=0. D11=-61.71762076 D12=59.33300121 D13=-177.50168824 D14=-56.94887995 D15=62.72064882 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H12\BESSELMAN\25-May-2021\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H12 trans 3-methyl- 2-pentene Cs\\0,1\C,0.,0.,0.\C,0.0000000001,0.,1.5406428431\C,1.441267 2599,0.0000000007,2.0850039881\H,1.4500963856,0.0445585745,3.180003674 2\H,1.9734911795,-0.9115296826,1.7835526446\H,2.0064987804,0.857695810 2,1.7019271118\C,-0.7793025872,-1.1745522208,2.0793388418\C,-1.8760976 419,-1.0994484581,2.8375027648\C,-2.6469068129,-2.2740460441,3.3703276 557\H,-2.6860991005,-2.261616599,4.4682718623\H,-3.6878786408,-2.26161 65995,3.0190511696\H,-2.197942206,-3.2238483706,3.0599790944\H,-2.2617 499561,-0.1129779852,3.1040864531\H,-0.3898858747,-2.1606695903,1.8101 529981\H,-0.4933948134,0.9213862031,1.8817039607\H,-1.0212496499,0.044 5585733,-0.3951599914\H,0.5580827774,0.8576958095,-0.3934185793\H,0.47 00596102,-0.9115296833,-0.3913811133\\Version=ES64L-G16RevC.01\State=1 -A'\HF=-235.8547654\RMSD=3.209e-09\RMSF=1.701e-04\Dipole=-0.0321489,0. 0083931,0.0222231\Quadrupole=0.0733812,0.5531042,-0.6264854,-0.0054464 ,-0.9264942,0.0037648\PG=CS [SG(C4H4),X(C2H8)]\\@ The archive entry for this job was punched. LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 1 minutes 10.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 09:11:51 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/611648/Gau-2360.chk" --------------------------------- C6H12 trans 3-methyl-2-pentene Cs --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.0000000001,0.,1.5406428431 C,0,1.4412672599,0.0000000007,2.0850039881 H,0,1.4500963856,0.0445585745,3.1800036742 H,0,1.9734911795,-0.9115296826,1.7835526446 H,0,2.0064987804,0.8576958102,1.7019271118 C,0,-0.7793025872,-1.1745522208,2.0793388418 C,0,-1.8760976419,-1.0994484581,2.8375027648 C,0,-2.6469068129,-2.2740460441,3.3703276557 H,0,-2.6860991005,-2.261616599,4.4682718623 H,0,-3.6878786408,-2.2616165995,3.0190511696 H,0,-2.197942206,-3.2238483706,3.0599790944 H,0,-2.2617499561,-0.1129779852,3.1040864531 H,0,-0.3898858747,-2.1606695903,1.8101529981 H,0,-0.4933948134,0.9213862031,1.8817039607 H,0,-1.0212496499,0.0445585733,-0.3951599914 H,0,0.5580827774,0.8576958095,-0.3934185793 H,0,0.4700596102,-0.9115296833,-0.3913811133 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0959 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0963 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5406 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.509 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0994 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0959 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0977 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0963 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3354 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.0939 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.5026 calculate D2E/DX2 analytically ! ! R14 R(8,13) 1.0922 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.135 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.0302 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.8876 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 108.25 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 107.7119 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.6809 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.6914 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 110.9154 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.0725 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 110.9154 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 108.0725 calculate D2E/DX2 analytically ! ! A12 A(7,2,15) 108.0479 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.135 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.8876 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.0302 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.7119 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.25 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.6809 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 125.6649 calculate D2E/DX2 analytically ! ! A20 A(2,7,14) 115.4672 calculate D2E/DX2 analytically ! ! A21 A(8,7,14) 118.8679 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 125.3574 calculate D2E/DX2 analytically ! ! A23 A(7,8,13) 118.6435 calculate D2E/DX2 analytically ! ! A24 A(9,8,13) 115.9991 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 111.3347 calculate D2E/DX2 analytically ! ! A26 A(8,9,11) 111.3347 calculate D2E/DX2 analytically ! ! A27 A(8,9,12) 111.5355 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.5928 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 107.9108 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 107.9108 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -177.5017 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) 58.9345 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,15) -59.333 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) -56.9489 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,7) 179.4873 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) 61.2198 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) 62.7206 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,7) -60.8432 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,15) -179.1107 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 177.5017 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -62.7206 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 56.9489 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) -58.9345 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 60.8432 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -179.4873 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,4) 59.333 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,5) 179.1107 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,6) -61.2198 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -118.2824 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,14) 61.7176 calculate D2E/DX2 analytically ! ! D21 D(3,2,7,8) 118.2824 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,14) -61.7176 calculate D2E/DX2 analytically ! ! D23 D(15,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D24 D(15,2,7,14) 180.0 calculate D2E/DX2 analytically ! ! D25 D(2,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D26 D(2,7,8,13) 0.0 calculate D2E/DX2 analytically ! ! D27 D(14,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,7,8,13) 180.0 calculate D2E/DX2 analytically ! ! D29 D(7,8,9,10) 120.6022 calculate D2E/DX2 analytically ! ! D30 D(7,8,9,11) -120.6022 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(13,8,9,10) -59.3978 calculate D2E/DX2 analytically ! ! D33 D(13,8,9,11) 59.3978 calculate D2E/DX2 analytically ! ! D34 D(13,8,9,12) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000000 2 6 0 0.000000 0.000000 1.540643 3 6 0 1.441267 0.000000 2.085004 4 1 0 1.450096 0.044559 3.180004 5 1 0 1.973491 -0.911530 1.783553 6 1 0 2.006499 0.857696 1.701927 7 6 0 -0.779303 -1.174552 2.079339 8 6 0 -1.876098 -1.099448 2.837503 9 6 0 -2.646907 -2.274046 3.370328 10 1 0 -2.686099 -2.261617 4.468272 11 1 0 -3.687879 -2.261617 3.019051 12 1 0 -2.197942 -3.223848 3.059979 13 1 0 -2.261750 -0.112978 3.104086 14 1 0 -0.389886 -2.160670 1.810153 15 1 0 -0.493395 0.921386 1.881704 16 1 0 -1.021250 0.044559 -0.395160 17 1 0 0.558083 0.857696 -0.393419 18 1 0 0.470060 -0.911530 -0.391381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540643 0.000000 3 C 2.534658 1.540643 0.000000 4 H 3.495309 2.189125 1.095941 0.000000 5 H 2.811870 2.187363 1.097735 1.771475 0.000000 6 H 2.767352 2.188080 1.096301 1.776369 1.771415 7 C 2.512078 1.508999 2.512078 2.769100 2.781105 8 C 3.574906 2.531872 3.574906 3.534066 3.995680 9 C 4.851444 3.940196 4.851444 4.711431 5.071724 10 H 5.682912 4.571767 5.275417 4.907769 5.544568 11 H 5.275417 4.571767 5.682912 5.634105 5.949815 12 H 4.958591 4.187187 4.958591 4.899497 4.937301 13 H 3.842347 2.751842 3.842347 3.715963 4.507634 14 H 2.845551 2.212044 2.845551 3.181989 2.673314 15 H 2.152487 1.099415 2.152487 2.496311 3.074856 16 H 1.095941 2.189125 3.495309 4.346188 3.824835 17 H 1.096301 2.188080 2.767352 3.771767 3.142092 18 H 1.097735 2.187363 2.811870 3.824835 2.643982 6 7 8 9 10 6 H 0.000000 7 C 3.468885 0.000000 8 C 4.493829 1.335445 0.000000 9 C 5.851970 2.522595 1.502574 0.000000 10 H 6.277201 3.244161 2.160126 1.098714 0.000000 11 H 6.625018 3.244161 2.160126 1.098714 1.761761 12 H 6.015034 2.678397 2.160128 1.095450 1.774113 13 H 4.596325 2.091578 1.092208 2.211209 2.580256 14 H 3.855503 1.093862 2.095343 2.746114 3.514026 15 H 2.507159 2.124561 2.628534 4.130908 4.650784 16 H 3.771767 2.769100 3.534066 4.711431 5.634105 17 H 2.547230 3.468885 4.493829 5.851970 6.625018 18 H 3.142092 2.781105 3.995680 5.071724 5.949815 11 12 13 14 15 11 H 0.000000 12 H 1.774113 0.000000 13 H 2.580256 3.111837 0.000000 14 H 3.514026 2.441615 3.061238 0.000000 15 H 4.650784 4.634305 2.385625 3.084623 0.000000 16 H 4.907769 4.899497 3.715963 3.181989 2.496311 17 H 6.277201 6.015034 4.596325 3.855503 2.507159 18 H 5.544568 4.937301 4.507634 2.673314 3.074856 16 17 18 16 H 0.000000 17 H 1.776369 0.000000 18 H 1.771475 1.771415 0.000000 Stoichiometry C6H12 Framework group CS[SG(C4H4),X(C2H8)] Deg. of freedom 28 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 0.240626 -1.774156 1.267329 2 6 0 -0.233776 -1.037678 -0.000000 3 6 0 0.240626 -1.774156 -1.267329 4 1 0 -0.130078 -1.280945 -2.173094 5 1 0 1.336842 -1.792698 -1.321991 6 1 0 -0.110679 -2.812627 -1.273615 7 6 0 0.240626 0.394810 0.000000 8 6 0 -0.544547 1.475049 0.000000 9 6 0 -0.064515 2.898881 0.000000 10 1 0 -0.430507 3.444107 -0.880881 11 1 0 -0.430507 3.444107 0.880881 12 1 0 1.029527 2.954389 0.000000 13 1 0 -1.627736 1.334981 0.000000 14 1 0 1.325997 0.530840 -0.000000 15 1 0 -1.333179 -1.032390 -0.000000 16 1 0 -0.130078 -1.280945 2.173094 17 1 0 -0.110679 -2.812627 1.273615 18 1 0 1.336842 -1.792698 1.321991 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9930845 1.7042404 1.4991189 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 232.7068752770 Hartrees. NAtoms= 18 NActive= 18 NUniq= 13 SFac= 1.92D+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= 114 RedAO= T EigKep= 3.13D-03 NBF= 75 39 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 75 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/611648/Gau-2360.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=32774836. 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) = -235.854765382 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 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. Keep R1 ints in memory in symmetry-blocked form, NReq=32752289. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 5.14D-15 2.38D-09 XBig12= 5.84D+01 4.80D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.14D-15 2.38D-09 XBig12= 3.42D+00 5.93D-01. 42 vectors produced by pass 2 Test12= 5.14D-15 2.38D-09 XBig12= 2.10D-02 3.30D-02. 42 vectors produced by pass 3 Test12= 5.14D-15 2.38D-09 XBig12= 5.08D-05 1.47D-03. 42 vectors produced by pass 4 Test12= 5.14D-15 2.38D-09 XBig12= 4.93D-08 3.67D-05. 22 vectors produced by pass 5 Test12= 5.14D-15 2.38D-09 XBig12= 3.75D-11 8.14D-07. 3 vectors produced by pass 6 Test12= 5.14D-15 2.38D-09 XBig12= 2.34D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 235 with 42 vectors. Isotropic polarizability for W= 0.000000 65.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18747 -10.17844 -10.17721 -10.17331 -10.17041 Alpha occ. eigenvalues -- -10.17040 -0.80749 -0.75839 -0.67670 -0.67415 Alpha occ. eigenvalues -- -0.57692 -0.54264 -0.45873 -0.44014 -0.40869 Alpha occ. eigenvalues -- -0.40240 -0.39799 -0.39486 -0.37887 -0.35128 Alpha occ. eigenvalues -- -0.33636 -0.32556 -0.31755 -0.23548 Alpha virt. eigenvalues -- 0.03371 0.10166 0.11389 0.12237 0.15454 Alpha virt. eigenvalues -- 0.16017 0.16382 0.16591 0.17724 0.19159 Alpha virt. eigenvalues -- 0.19468 0.19685 0.20770 0.22717 0.25770 Alpha virt. eigenvalues -- 0.26249 0.32007 0.42969 0.50020 0.50821 Alpha virt. eigenvalues -- 0.52469 0.52957 0.53509 0.57457 0.60259 Alpha virt. eigenvalues -- 0.61708 0.64079 0.64361 0.72313 0.72856 Alpha virt. eigenvalues -- 0.74030 0.77408 0.78121 0.82380 0.82550 Alpha virt. eigenvalues -- 0.85816 0.88148 0.89149 0.89341 0.89917 Alpha virt. eigenvalues -- 0.90594 0.92298 0.93304 0.95483 0.96453 Alpha virt. eigenvalues -- 0.96738 0.98773 1.00099 1.14518 1.22490 Alpha virt. eigenvalues -- 1.29216 1.33029 1.39998 1.42420 1.48822 Alpha virt. eigenvalues -- 1.61749 1.62199 1.65405 1.74776 1.78632 Alpha virt. eigenvalues -- 1.78763 1.86352 1.92399 1.94384 1.97956 Alpha virt. eigenvalues -- 1.98656 2.03356 2.09304 2.12067 2.14875 Alpha virt. eigenvalues -- 2.23696 2.25647 2.25682 2.28102 2.30563 Alpha virt. eigenvalues -- 2.36259 2.39300 2.50132 2.52121 2.56084 Alpha virt. eigenvalues -- 2.71110 2.71992 2.86513 2.96584 4.12992 Alpha virt. eigenvalues -- 4.17902 4.28678 4.29792 4.44065 4.56908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126305 0.367945 -0.058431 0.005340 -0.004917 -0.003404 2 C 0.367945 4.876914 0.367945 -0.029996 -0.034677 -0.028144 3 C -0.058431 0.367945 5.126305 0.368296 0.371843 0.364286 4 H 0.005340 -0.029996 0.368296 0.570886 -0.030632 -0.029079 5 H -0.004917 -0.034677 0.371843 -0.030632 0.582641 -0.031497 6 H -0.003404 -0.028144 0.364286 -0.029079 -0.031497 0.583502 7 C -0.049646 0.396943 -0.049646 0.000465 -0.005535 0.004751 8 C -0.001339 -0.020258 -0.001339 0.001108 0.000181 -0.000031 9 C -0.000174 0.005282 -0.000174 -0.000046 0.000006 0.000003 10 H -0.000004 -0.000142 0.000020 -0.000004 -0.000000 -0.000000 11 H 0.000020 -0.000142 -0.000004 0.000001 0.000000 0.000000 12 H 0.000000 0.000049 0.000000 0.000001 -0.000001 0.000000 13 H 0.000283 -0.013600 0.000283 0.000072 0.000016 -0.000013 14 H -0.002820 -0.057292 -0.002820 0.000016 0.004016 -0.000113 15 H -0.044204 0.375769 -0.044204 -0.003067 0.005596 -0.003204 16 H 0.368296 -0.029996 0.005340 -0.000189 -0.000042 -0.000072 17 H 0.364286 -0.028144 -0.003404 -0.000072 -0.000257 0.003888 18 H 0.371843 -0.034677 -0.004917 -0.000042 0.004784 -0.000257 7 8 9 10 11 12 1 C -0.049646 -0.001339 -0.000174 -0.000004 0.000020 0.000000 2 C 0.396943 -0.020258 0.005282 -0.000142 -0.000142 0.000049 3 C -0.049646 -0.001339 -0.000174 0.000020 -0.000004 0.000000 4 H 0.000465 0.001108 -0.000046 -0.000004 0.000001 0.000001 5 H -0.005535 0.000181 0.000006 -0.000000 0.000000 -0.000001 6 H 0.004751 -0.000031 0.000003 -0.000000 0.000000 0.000000 7 C 4.849376 0.702302 -0.023293 -0.000979 -0.000979 -0.005550 8 C 0.702302 4.840685 0.364653 -0.030590 -0.030590 -0.035541 9 C -0.023293 0.364653 5.102340 0.367411 0.367411 0.373067 10 H -0.000979 -0.030590 0.367411 0.577905 -0.037144 -0.028673 11 H -0.000979 -0.030590 0.367411 -0.037144 0.577905 -0.028673 12 H -0.005550 -0.035541 0.373067 -0.028673 -0.028673 0.562766 13 H -0.045800 0.363837 -0.059085 -0.000600 -0.000600 0.004736 14 H 0.354461 -0.048217 -0.011830 0.000163 0.000163 0.007235 15 H -0.049938 -0.006574 0.000162 -0.000001 -0.000001 0.000017 16 H 0.000465 0.001108 -0.000046 0.000001 -0.000004 0.000001 17 H 0.004751 -0.000031 0.000003 0.000000 -0.000000 0.000000 18 H -0.005535 0.000181 0.000006 0.000000 -0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000283 -0.002820 -0.044204 0.368296 0.364286 0.371843 2 C -0.013600 -0.057292 0.375769 -0.029996 -0.028144 -0.034677 3 C 0.000283 -0.002820 -0.044204 0.005340 -0.003404 -0.004917 4 H 0.000072 0.000016 -0.003067 -0.000189 -0.000072 -0.000042 5 H 0.000016 0.004016 0.005596 -0.000042 -0.000257 0.004784 6 H -0.000013 -0.000113 -0.003204 -0.000072 0.003888 -0.000257 7 C -0.045800 0.354461 -0.049938 0.000465 0.004751 -0.005535 8 C 0.363837 -0.048217 -0.006574 0.001108 -0.000031 0.000181 9 C -0.059085 -0.011830 0.000162 -0.000046 0.000003 0.000006 10 H -0.000600 0.000163 -0.000001 0.000001 0.000000 0.000000 11 H -0.000600 0.000163 -0.000001 -0.000004 -0.000000 -0.000000 12 H 0.004736 0.007235 0.000017 0.000001 0.000000 -0.000001 13 H 0.619408 0.007191 0.007836 0.000072 -0.000013 0.000016 14 H 0.007191 0.631552 0.006002 0.000016 -0.000113 0.004016 15 H 0.007836 0.006002 0.631855 -0.003067 -0.003204 0.005596 16 H 0.000072 0.000016 -0.003067 0.570886 -0.029079 -0.030632 17 H -0.000013 -0.000113 -0.003204 -0.029079 0.583502 -0.031497 18 H 0.000016 0.004016 0.005596 -0.030632 -0.031497 0.582641 Mulliken charges: 1 1 C -0.439381 2 C -0.113779 3 C -0.439381 4 H 0.146941 5 H 0.138472 6 H 0.139383 7 C -0.076616 8 C -0.099544 9 C -0.485696 10 H 0.152636 11 H 0.152636 12 H 0.150567 13 H 0.115960 14 H 0.108371 15 H 0.124631 16 H 0.146941 17 H 0.139383 18 H 0.138472 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014583 2 C 0.010852 3 C -0.014583 7 C 0.031755 8 C 0.016416 9 C -0.029857 APT charges: 1 1 C 0.066309 2 C 0.153530 3 C 0.066309 4 H -0.025176 5 H -0.024117 6 H -0.045649 7 C -0.012216 8 C 0.034887 9 C 0.088673 10 H -0.039463 11 H -0.039463 12 H -0.019802 13 H -0.018664 14 H -0.017101 15 H -0.073115 16 H -0.025176 17 H -0.045649 18 H -0.024117 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028633 2 C 0.080415 3 C -0.028633 7 C -0.029317 8 C 0.016223 9 C -0.010055 Electronic spatial extent (au): = 877.7163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0717 Y= 0.0720 Z= -0.0000 Tot= 0.1016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5666 YY= -38.4934 ZZ= -41.0861 XY= -0.1021 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8154 YY= 0.8886 ZZ= -1.7041 XY= -0.1021 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5184 YYY= 3.0153 ZZZ= -0.0000 XYY= -2.0981 XXY= 1.0628 XXZ= 0.0000 XZZ= -0.9724 YZZ= 0.9232 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.0082 YYYY= -869.1681 ZZZZ= -224.1010 XXXY= 31.4502 XXXZ= 0.0000 YYYX= 32.4391 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -163.4613 XXZZ= -56.5522 YYZZ= -186.2733 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 10.5130 N-N= 2.327068752770D+02 E-N=-1.009930282843D+03 KE= 2.334327937979D+02 Symmetry A' KE= 1.882164857300D+02 Symmetry A" KE= 4.521630806789D+01 Exact polarizability: 59.071 -6.475 85.336 -0.000 -0.000 52.481 Approx polarizability: 89.063 -12.418 105.811 0.000 0.000 68.019 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.5801 -5.6264 -0.0008 -0.0004 -0.0004 9.5146 Low frequencies --- 82.4361 159.5677 194.2798 Diagonal vibrational polarizability: 0.8653961 1.4361900 2.9862052 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 -- 82.4332 159.5667 194.2796 Red. masses -- 2.0577 1.6789 1.9152 Frc consts -- 0.0082 0.0252 0.0426 IR Inten -- 0.1535 0.4212 0.3207 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.13 -0.02 0.06 0.09 0.00 -0.06 -0.04 -0.00 2 6 -0.00 0.00 0.08 0.00 0.00 -0.03 0.07 0.05 -0.00 3 6 -0.06 0.13 -0.02 -0.06 -0.09 0.00 -0.06 -0.04 0.00 4 1 -0.11 0.22 0.05 -0.12 -0.18 -0.02 0.12 0.09 -0.00 5 1 -0.06 0.15 -0.08 -0.06 -0.08 -0.06 -0.07 -0.35 0.05 6 1 -0.04 0.12 -0.10 -0.04 -0.10 0.12 -0.36 0.06 -0.05 7 6 -0.00 0.00 0.17 0.00 0.00 -0.04 0.17 0.02 -0.00 8 6 0.00 0.00 -0.09 0.00 -0.00 -0.12 0.10 -0.03 0.00 9 6 0.00 0.00 -0.10 -0.00 0.00 0.14 -0.14 0.05 -0.00 10 1 0.27 -0.10 -0.28 0.37 0.07 0.03 -0.25 -0.02 0.00 11 1 -0.27 0.10 -0.28 -0.37 -0.07 0.03 -0.25 -0.02 -0.00 12 1 0.00 0.00 0.22 -0.00 0.00 0.60 -0.16 0.26 0.00 13 1 -0.00 0.00 -0.33 0.00 -0.00 -0.33 0.12 -0.16 0.00 14 1 -0.00 0.00 0.41 0.00 0.00 0.15 0.17 0.03 -0.00 15 1 -0.00 0.00 0.12 0.00 0.00 0.01 0.07 0.19 -0.00 16 1 0.11 -0.22 0.05 0.12 0.18 -0.02 0.12 0.09 0.00 17 1 0.04 -0.12 -0.10 0.04 0.10 0.12 -0.36 0.06 0.05 18 1 0.06 -0.15 -0.08 0.06 0.08 -0.06 -0.07 -0.35 -0.05 4 5 6 A" A" A' Frequencies -- 212.8566 230.5663 269.1393 Red. masses -- 1.3184 1.0435 1.2185 Frc consts -- 0.0352 0.0327 0.0520 IR Inten -- 0.8316 0.0189 0.4157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.03 -0.01 -0.00 0.05 0.00 -0.02 2 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.02 -0.01 0.00 3 6 0.01 -0.01 -0.01 0.03 0.01 -0.00 0.05 0.00 0.02 4 1 0.08 0.01 -0.02 -0.28 -0.21 0.01 0.39 0.20 -0.01 5 1 0.01 -0.08 0.03 0.03 0.38 -0.18 0.05 -0.30 0.28 6 1 -0.05 0.01 -0.03 0.39 -0.11 0.17 -0.24 0.10 -0.17 7 6 -0.00 -0.00 -0.04 -0.00 0.00 -0.01 -0.08 0.01 0.00 8 6 -0.00 0.00 0.15 -0.00 0.00 0.03 -0.07 0.02 -0.00 9 6 0.00 -0.00 -0.04 0.00 0.00 -0.01 0.04 -0.02 0.00 10 1 0.35 -0.26 -0.35 0.03 -0.04 -0.04 0.09 0.02 -0.00 11 1 -0.35 0.26 -0.35 -0.03 0.04 -0.04 0.09 0.02 0.00 12 1 0.00 -0.00 0.36 0.00 -0.00 0.02 0.05 -0.12 -0.00 13 1 -0.00 0.00 0.34 -0.00 0.00 0.06 -0.07 0.07 -0.00 14 1 -0.00 -0.00 -0.24 -0.00 0.00 -0.04 -0.08 0.03 0.00 15 1 -0.00 -0.00 -0.03 0.00 -0.00 -0.01 -0.02 -0.06 0.00 16 1 -0.08 -0.01 -0.02 0.28 0.21 0.01 0.39 0.20 0.01 17 1 0.05 -0.01 -0.03 -0.39 0.11 0.17 -0.24 0.10 0.17 18 1 -0.01 0.08 0.03 -0.03 -0.38 -0.18 0.05 -0.30 -0.28 7 8 9 A' A" A' Frequencies -- 323.0590 419.0428 459.3931 Red. masses -- 2.4093 2.3450 2.2176 Frc consts -- 0.1482 0.2426 0.2757 IR Inten -- 0.0071 2.0229 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.16 0.12 0.00 0.12 -0.08 -0.02 -0.05 0.05 2 6 0.02 -0.03 0.00 0.00 0.00 -0.11 0.21 0.05 0.00 3 6 -0.03 0.16 -0.12 -0.00 -0.12 -0.08 -0.02 -0.05 -0.05 4 1 -0.05 0.40 0.02 -0.02 -0.25 -0.14 -0.18 -0.06 0.00 5 1 -0.03 0.14 -0.18 -0.01 -0.18 -0.11 -0.04 -0.21 -0.32 6 1 -0.07 0.17 -0.37 -0.05 -0.11 0.10 -0.19 0.01 0.10 7 6 0.05 -0.08 0.00 0.00 0.00 0.23 -0.01 0.12 -0.00 8 6 0.01 -0.13 -0.00 -0.00 -0.00 0.12 -0.17 0.01 -0.00 9 6 0.00 -0.15 0.00 -0.00 -0.00 -0.04 0.04 -0.06 0.00 10 1 0.01 -0.14 -0.00 -0.14 -0.16 -0.08 0.20 0.03 -0.00 11 1 0.01 -0.14 0.00 0.14 0.16 -0.08 0.20 0.03 0.00 12 1 0.00 -0.16 -0.00 0.00 -0.00 -0.24 0.06 -0.35 0.00 13 1 0.01 -0.17 -0.00 -0.00 -0.00 -0.21 -0.17 0.00 0.00 14 1 0.05 -0.07 0.00 0.00 0.00 0.59 -0.04 0.38 -0.00 15 1 0.02 0.00 0.00 0.00 0.00 -0.16 0.21 0.05 0.00 16 1 -0.05 0.40 -0.02 0.02 0.25 -0.14 -0.18 -0.06 -0.00 17 1 -0.07 0.17 0.37 0.05 0.11 0.10 -0.19 0.01 -0.10 18 1 -0.03 0.14 0.18 0.01 0.18 -0.11 -0.04 -0.21 0.32 10 11 12 A' A" A' Frequencies -- 485.8255 812.5832 849.0052 Red. masses -- 2.8841 1.6157 2.0857 Frc consts -- 0.4011 0.6285 0.8858 IR Inten -- 0.0766 0.0985 1.2899 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.16 -0.02 0.02 -0.04 -0.00 -0.07 0.14 2 6 0.05 -0.19 -0.00 -0.00 -0.00 0.01 -0.14 0.04 0.00 3 6 0.02 -0.07 -0.16 0.02 -0.02 -0.04 -0.00 -0.07 -0.14 4 1 -0.06 0.13 -0.03 -0.01 -0.09 -0.06 0.21 -0.13 -0.26 5 1 0.01 -0.10 -0.28 0.02 -0.09 -0.07 0.02 0.12 0.17 6 1 -0.04 -0.05 -0.34 -0.03 -0.00 0.07 0.22 -0.15 -0.24 7 6 -0.10 -0.04 0.00 0.00 0.00 0.19 0.12 0.11 -0.00 8 6 0.05 0.12 -0.00 -0.00 -0.00 -0.11 -0.04 0.01 0.00 9 6 0.00 0.21 -0.00 -0.00 0.00 -0.04 -0.03 -0.00 0.00 10 1 -0.07 0.16 0.00 0.10 0.28 0.09 0.13 0.08 -0.01 11 1 -0.07 0.16 -0.00 -0.10 -0.28 0.09 0.13 0.08 0.01 12 1 -0.00 0.35 -0.00 -0.00 -0.00 0.15 -0.01 -0.27 -0.00 13 1 0.03 0.24 -0.00 -0.00 -0.00 0.65 -0.02 -0.17 -0.00 14 1 -0.09 -0.08 0.00 0.00 0.00 -0.49 0.11 0.15 0.00 15 1 0.05 -0.33 -0.00 -0.00 0.00 -0.05 -0.13 0.31 -0.00 16 1 -0.06 0.13 0.03 0.01 0.09 -0.06 0.21 -0.13 0.26 17 1 -0.04 -0.05 0.34 0.03 0.00 0.07 0.22 -0.15 0.24 18 1 0.01 -0.10 0.28 -0.02 0.09 -0.07 0.02 0.12 -0.17 13 14 15 A' A" A" Frequencies -- 919.3118 939.5401 970.2615 Red. masses -- 1.8967 1.1835 1.5007 Frc consts -- 0.9444 0.6155 0.8324 IR Inten -- 0.5271 0.2012 0.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.10 0.07 -0.04 -0.02 -0.01 -0.12 0.05 2 6 -0.03 0.14 -0.00 0.00 -0.00 -0.04 0.00 -0.00 -0.11 3 6 0.04 0.01 -0.10 -0.07 0.04 -0.02 0.01 0.12 0.05 4 1 0.07 -0.23 -0.24 0.25 -0.21 -0.28 -0.09 -0.17 -0.06 5 1 0.03 -0.15 -0.08 -0.04 0.13 0.43 -0.01 -0.18 -0.07 6 1 -0.07 0.04 0.19 0.14 -0.03 0.12 -0.23 0.19 0.48 7 6 -0.10 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 8 6 0.07 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 9 6 0.03 -0.14 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.28 -0.29 0.03 -0.00 0.00 0.00 -0.01 -0.02 -0.00 11 1 -0.28 -0.29 -0.03 0.00 -0.00 0.00 0.01 0.02 -0.00 12 1 0.00 0.32 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 13 1 0.04 0.31 0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.08 14 1 -0.10 -0.06 -0.00 0.00 0.00 -0.07 -0.00 0.00 -0.05 15 1 -0.03 0.03 0.00 0.00 0.00 0.35 0.00 0.00 -0.38 16 1 0.07 -0.23 0.24 -0.25 0.21 -0.28 0.09 0.17 -0.06 17 1 -0.07 0.04 -0.19 -0.14 0.03 0.12 0.23 -0.19 0.48 18 1 0.03 -0.15 0.08 0.04 -0.13 0.43 0.01 0.18 -0.07 16 17 18 A' A" A" Frequencies -- 996.7296 1015.0526 1078.9513 Red. masses -- 1.5793 1.0901 1.5239 Frc consts -- 0.9244 0.6617 1.0452 IR Inten -- 17.9139 23.5844 0.1659 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.05 0.01 -0.01 0.01 -0.00 -0.00 -0.01 2 6 -0.02 0.07 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.01 3 6 0.03 0.04 -0.05 -0.01 0.01 0.01 0.00 0.00 -0.01 4 1 0.01 -0.19 -0.17 0.02 -0.01 -0.01 0.00 -0.01 -0.01 5 1 0.03 -0.17 -0.09 -0.01 0.02 0.04 0.00 -0.01 -0.01 6 1 -0.12 0.09 0.27 0.00 0.01 0.03 -0.00 0.00 0.01 7 6 -0.02 -0.11 0.00 -0.00 -0.00 -0.07 0.00 0.00 -0.03 8 6 -0.01 -0.08 0.00 0.00 -0.00 -0.03 -0.00 0.00 0.15 9 6 -0.04 0.12 -0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.15 10 1 0.23 0.24 -0.03 0.04 0.11 0.03 0.11 0.58 0.18 11 1 0.23 0.24 0.03 -0.04 -0.11 0.03 -0.11 -0.58 0.18 12 1 -0.01 -0.24 0.00 0.00 0.00 0.03 0.00 0.00 0.30 13 1 0.02 -0.35 -0.00 -0.00 0.00 0.64 -0.00 0.00 -0.33 14 1 0.01 -0.39 -0.00 -0.00 0.00 0.74 0.00 0.00 0.05 15 1 -0.02 -0.08 -0.00 0.00 0.00 -0.04 0.00 0.00 0.02 16 1 0.01 -0.19 0.17 -0.02 0.01 -0.01 -0.00 0.01 -0.01 17 1 -0.12 0.09 -0.27 -0.00 -0.01 0.03 0.00 -0.00 0.01 18 1 0.03 -0.17 0.09 0.01 -0.02 0.04 -0.00 0.01 -0.01 19 20 21 A' A" A' Frequencies -- 1096.3427 1127.5615 1197.0154 Red. masses -- 2.0731 2.2256 1.9603 Frc consts -- 1.4681 1.6671 1.6549 IR Inten -- 0.0668 3.3114 1.6303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 -0.08 -0.03 -0.11 -0.10 0.06 0.03 2 6 0.08 0.03 0.00 -0.00 -0.00 0.26 0.17 -0.11 -0.00 3 6 -0.04 0.01 -0.02 0.08 0.03 -0.11 -0.10 0.06 -0.03 4 1 0.11 -0.05 -0.11 0.02 -0.26 -0.24 0.20 -0.14 -0.25 5 1 -0.02 0.10 0.18 0.07 -0.28 -0.18 -0.07 0.09 0.41 6 1 0.10 -0.04 0.00 -0.08 0.07 0.25 0.14 -0.02 0.19 7 6 -0.01 -0.10 -0.00 0.00 0.00 -0.07 -0.04 -0.04 -0.00 8 6 -0.13 -0.17 -0.00 0.00 0.00 0.00 0.08 0.06 0.00 9 6 0.14 0.11 0.00 -0.00 -0.00 0.02 -0.07 -0.02 -0.00 10 1 -0.13 0.02 0.05 -0.02 -0.08 -0.02 0.09 0.02 -0.04 11 1 -0.13 0.02 -0.05 0.02 0.08 -0.02 0.09 0.02 0.04 12 1 0.11 0.63 -0.00 -0.00 -0.00 -0.04 -0.06 -0.30 0.00 13 1 -0.16 0.02 -0.00 0.00 0.00 -0.04 0.06 0.20 0.00 14 1 -0.06 0.29 -0.00 0.00 -0.00 0.13 -0.05 0.09 -0.00 15 1 0.08 0.42 0.00 -0.00 -0.00 0.47 0.17 -0.04 0.00 16 1 0.11 -0.05 0.11 -0.02 0.26 -0.24 0.20 -0.14 0.25 17 1 0.10 -0.04 -0.00 0.08 -0.07 0.25 0.14 -0.02 -0.19 18 1 -0.02 0.10 -0.18 -0.07 0.28 -0.18 -0.07 0.09 -0.41 22 23 24 A' A' A' Frequencies -- 1210.4923 1302.9140 1343.0857 Red. masses -- 1.8076 1.3435 1.2785 Frc consts -- 1.5606 1.3438 1.3588 IR Inten -- 2.3398 8.6031 0.7452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.02 0.05 0.03 0.00 0.00 -0.01 0.00 2 6 0.08 0.15 0.00 -0.08 -0.08 -0.00 -0.01 0.02 0.00 3 6 0.00 -0.07 0.02 0.05 0.03 -0.00 0.00 -0.01 -0.00 4 1 0.01 0.17 0.14 -0.11 -0.05 0.02 -0.01 0.02 0.02 5 1 0.00 0.13 -0.05 0.03 -0.11 -0.09 0.00 0.03 0.00 6 1 0.07 -0.09 -0.24 -0.10 0.08 0.10 -0.03 0.00 -0.01 7 6 -0.11 -0.11 -0.00 0.04 -0.07 0.00 -0.11 -0.00 -0.00 8 6 0.06 0.03 0.00 0.03 -0.03 0.00 0.11 -0.01 0.00 9 6 -0.06 0.00 0.00 -0.05 0.01 -0.00 0.00 0.01 -0.00 10 1 0.09 0.04 -0.04 0.11 0.07 -0.03 0.03 -0.03 -0.03 11 1 0.09 0.04 0.04 0.11 0.07 0.03 0.03 -0.03 0.03 12 1 -0.05 -0.26 -0.00 -0.04 -0.12 -0.00 0.01 -0.01 0.00 13 1 0.04 0.17 -0.00 -0.05 0.54 -0.00 0.19 -0.65 -0.00 14 1 -0.09 -0.26 0.00 -0.04 0.55 -0.00 -0.20 0.68 -0.00 15 1 0.09 0.66 -0.00 -0.08 0.43 0.00 -0.02 -0.03 -0.00 16 1 0.01 0.17 -0.14 -0.11 -0.05 -0.02 -0.01 0.02 -0.02 17 1 0.07 -0.09 0.24 -0.10 0.08 -0.10 -0.03 0.00 0.01 18 1 0.00 0.13 0.05 0.03 -0.11 0.09 0.00 0.03 -0.00 25 26 27 A" A' A" Frequencies -- 1355.9990 1394.8141 1423.0761 Red. masses -- 1.3293 1.4021 1.2306 Frc consts -- 1.4401 1.6071 1.4683 IR Inten -- 3.6254 1.1612 2.4464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.03 0.02 0.03 0.00 -0.02 0.05 -0.08 2 6 -0.00 -0.00 -0.15 0.00 -0.14 0.00 0.00 -0.00 0.02 3 6 0.06 -0.00 0.03 0.02 0.03 -0.00 0.02 -0.05 -0.08 4 1 -0.11 0.06 0.13 -0.09 -0.06 0.00 -0.18 0.29 0.20 5 1 0.04 0.00 -0.11 0.02 -0.13 0.01 0.04 0.19 0.36 6 1 -0.14 0.07 0.04 -0.01 0.04 0.08 -0.16 0.03 0.37 7 6 -0.00 -0.00 0.01 -0.03 0.05 0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.03 0.08 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 -0.00 0.04 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 -0.15 -0.11 0.02 -0.00 -0.00 -0.00 11 1 -0.00 -0.01 0.00 -0.15 -0.11 -0.02 0.00 0.00 -0.00 12 1 0.00 -0.00 0.01 0.04 -0.04 -0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 0.04 0.04 -0.44 0.00 0.00 -0.00 -0.01 14 1 -0.00 0.00 0.02 0.02 -0.31 -0.00 0.00 -0.00 -0.01 15 1 -0.00 0.00 0.91 0.00 0.73 -0.00 0.00 0.00 -0.07 16 1 0.11 -0.06 0.13 -0.09 -0.06 -0.00 0.18 -0.29 0.20 17 1 0.14 -0.07 0.04 -0.01 0.04 -0.08 0.16 -0.03 0.37 18 1 -0.04 -0.00 -0.11 0.02 -0.13 -0.01 -0.04 -0.19 0.36 28 29 30 A' A' A" Frequencies -- 1441.5953 1444.4245 1510.5253 Red. masses -- 1.2496 1.2394 1.0453 Frc consts -- 1.5300 1.5236 1.4052 IR Inten -- 0.3196 3.6588 5.4763 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 -0.02 0.04 -0.07 0.00 0.00 0.00 2 6 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 3 6 0.02 -0.03 -0.05 -0.02 0.04 0.07 -0.00 -0.00 0.00 4 1 -0.11 0.16 0.12 0.15 -0.24 -0.17 0.01 0.00 -0.00 5 1 0.03 0.12 0.20 -0.04 -0.19 -0.28 -0.00 0.01 -0.01 6 1 -0.11 0.02 0.20 0.17 -0.03 -0.29 -0.01 0.00 0.01 7 6 -0.01 0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 0.03 0.00 0.02 0.01 0.00 0.00 -0.00 -0.02 9 6 -0.03 -0.12 0.00 -0.03 -0.08 0.00 0.00 -0.00 -0.06 10 1 0.18 0.39 0.21 0.14 0.26 0.13 -0.46 -0.17 0.05 11 1 0.18 0.39 -0.21 0.14 0.26 -0.13 0.46 0.17 0.05 12 1 -0.05 0.44 -0.00 -0.04 0.30 -0.00 0.00 -0.00 0.72 13 1 0.02 -0.07 -0.00 0.03 -0.05 0.00 0.00 0.00 0.04 14 1 0.00 -0.06 0.00 -0.02 0.01 0.00 0.00 -0.00 0.01 15 1 0.00 0.06 0.00 0.01 0.06 -0.00 -0.00 0.00 -0.00 16 1 -0.11 0.16 -0.12 0.15 -0.24 0.17 -0.01 -0.00 -0.00 17 1 -0.11 0.02 -0.20 0.17 -0.03 0.29 0.01 -0.00 0.01 18 1 0.03 0.12 -0.20 -0.04 -0.19 0.28 0.00 -0.01 -0.01 31 32 33 A" A" A' Frequencies -- 1518.7300 1519.8669 1522.7615 Red. masses -- 1.0431 1.0505 1.0523 Frc consts -- 1.4175 1.4298 1.4376 IR Inten -- 0.5457 1.7460 7.7384 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.00 -0.01 0.04 0.02 -0.00 0.00 0.01 2 6 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.01 0.00 3 6 -0.04 -0.01 -0.00 0.01 -0.04 0.02 -0.00 0.00 -0.01 4 1 0.35 0.34 0.03 0.27 -0.07 -0.13 -0.05 0.03 0.03 5 1 -0.04 -0.07 -0.28 0.00 0.46 -0.21 0.00 -0.08 0.04 6 1 0.25 -0.10 0.33 -0.36 0.10 0.03 0.06 -0.02 0.01 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 -0.00 10 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.42 -0.29 -0.36 11 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.42 -0.29 0.36 12 1 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.05 0.42 0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.09 0.00 15 1 0.00 -0.00 0.06 -0.00 -0.00 -0.05 0.00 0.04 -0.00 16 1 -0.35 -0.34 0.03 -0.27 0.07 -0.13 -0.05 0.03 -0.03 17 1 -0.25 0.10 0.33 0.36 -0.10 0.03 0.06 -0.02 -0.01 18 1 0.04 0.07 -0.28 -0.00 -0.46 -0.21 0.00 -0.08 -0.04 34 35 36 A' A' A' Frequencies -- 1531.1073 1540.0901 1756.9104 Red. masses -- 1.0474 1.0543 5.8765 Frc consts -- 1.4467 1.4733 10.6873 IR Inten -- 3.9504 7.6612 1.2883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.02 -0.02 -0.01 0.00 0.01 -0.00 2 6 -0.02 0.02 -0.00 -0.02 -0.04 -0.00 -0.01 0.07 0.00 3 6 -0.02 0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.00 4 1 0.01 0.29 0.13 0.43 0.20 -0.06 -0.01 -0.02 -0.01 5 1 -0.02 -0.38 -0.02 -0.03 0.22 -0.35 -0.00 -0.03 -0.01 6 1 0.42 -0.14 0.20 -0.05 -0.00 0.29 0.02 -0.00 -0.02 7 6 0.00 -0.01 -0.00 0.01 0.01 -0.00 0.20 -0.42 0.00 8 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.20 0.42 -0.00 9 6 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.06 -0.00 10 1 -0.06 0.04 0.05 0.04 -0.03 -0.03 0.02 -0.17 -0.08 11 1 -0.06 0.04 -0.05 0.04 -0.03 0.03 0.02 -0.17 0.08 12 1 0.01 -0.06 -0.00 -0.00 0.05 -0.00 -0.01 0.19 0.00 13 1 0.00 0.01 -0.00 -0.00 -0.02 -0.00 -0.14 -0.44 0.00 14 1 -0.01 0.05 0.00 0.01 0.00 0.00 0.15 0.42 -0.00 15 1 -0.03 -0.02 0.00 -0.02 0.08 0.00 -0.01 -0.18 -0.00 16 1 0.01 0.29 -0.13 0.43 0.20 0.06 -0.01 -0.02 0.01 17 1 0.42 -0.14 -0.20 -0.05 -0.00 -0.29 0.02 -0.00 0.02 18 1 -0.02 -0.38 0.02 -0.03 0.22 0.35 -0.00 -0.03 0.01 37 38 39 A' A' A" Frequencies -- 3026.0028 3028.4999 3036.6610 Red. masses -- 1.0829 1.0384 1.0352 Frc consts -- 5.8422 5.6114 5.6242 IR Inten -- 13.1320 42.8499 29.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.02 2 6 -0.08 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 4 1 -0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.13 0.16 -0.28 5 1 -0.13 0.00 0.00 -0.00 -0.00 0.00 0.47 -0.00 -0.01 6 1 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.13 -0.37 0.01 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 -0.01 -0.00 -0.00 0.05 -0.00 -0.00 0.00 -0.00 10 1 -0.03 0.04 -0.07 0.21 -0.30 0.52 0.00 -0.00 0.00 11 1 -0.03 0.04 0.07 0.21 -0.30 -0.52 -0.00 0.00 0.00 12 1 0.06 0.00 0.00 -0.41 -0.01 -0.00 -0.00 -0.00 0.00 13 1 -0.03 -0.01 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.06 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.97 -0.00 -0.00 0.13 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.01 0.02 0.02 -0.01 0.01 0.01 0.13 -0.16 -0.28 17 1 -0.01 -0.03 -0.00 -0.01 -0.02 -0.00 0.13 0.37 0.01 18 1 -0.13 0.00 -0.00 -0.00 -0.00 -0.00 -0.47 0.00 -0.01 40 41 42 A' A" A" Frequencies -- 3041.1399 3073.8262 3100.2529 Red. masses -- 1.0359 1.1002 1.1017 Frc consts -- 5.6446 6.1245 6.2387 IR Inten -- 30.8811 27.9297 3.0608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.06 0.03 -0.01 2 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.02 0.02 0.03 -0.00 -0.00 0.00 -0.06 -0.03 -0.01 4 1 -0.13 0.17 -0.29 -0.00 0.00 -0.00 0.06 -0.10 0.17 5 1 0.46 -0.00 -0.02 -0.00 -0.00 0.00 0.51 -0.01 -0.02 6 1 -0.13 -0.37 0.01 0.00 0.00 0.00 0.13 0.42 -0.01 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 -0.09 -0.00 0.00 0.00 10 1 -0.01 0.01 -0.02 0.25 -0.35 0.56 -0.00 0.00 -0.00 11 1 -0.01 0.01 0.02 -0.25 0.35 0.56 0.00 -0.00 -0.00 12 1 0.02 0.00 -0.00 -0.00 -0.00 -0.02 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 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.13 0.17 0.29 0.00 -0.00 -0.00 -0.06 0.10 0.17 17 1 -0.13 -0.37 -0.01 -0.00 -0.00 0.00 -0.13 -0.42 -0.01 18 1 0.46 -0.00 0.02 0.00 0.00 0.00 -0.51 0.01 -0.02 43 44 45 A' A' A' Frequencies -- 3105.8206 3111.1657 3113.6257 Red. masses -- 1.0993 1.0975 1.0908 Frc consts -- 6.2479 6.2587 6.2306 IR Inten -- 42.5956 4.7904 49.8475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.02 0.01 0.00 -0.00 -0.01 -0.02 -0.01 2 6 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 3 6 -0.05 -0.02 -0.02 0.01 0.00 0.00 -0.01 -0.02 0.01 4 1 0.07 -0.12 0.20 -0.01 0.02 -0.03 -0.04 0.04 -0.08 5 1 0.47 -0.01 -0.02 -0.10 0.00 0.01 0.14 -0.01 -0.01 6 1 0.11 0.36 -0.00 -0.02 -0.08 0.00 0.07 0.20 -0.00 7 6 0.03 0.00 -0.00 0.02 0.00 -0.00 -0.07 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.03 0.00 0.00 0.02 -0.00 -0.00 9 6 -0.01 0.00 -0.00 -0.08 0.02 0.00 -0.02 0.00 0.00 10 1 0.01 -0.02 0.03 0.07 -0.12 0.21 0.01 -0.02 0.03 11 1 0.01 -0.02 -0.03 0.07 -0.12 -0.21 0.01 -0.02 -0.03 12 1 0.09 0.00 0.00 0.82 0.03 0.00 0.18 0.01 0.00 13 1 -0.04 -0.01 0.00 -0.33 -0.04 0.00 -0.22 -0.03 0.00 14 1 -0.33 -0.04 -0.00 -0.21 -0.03 -0.00 0.86 0.11 -0.00 15 1 0.14 -0.00 -0.00 -0.06 -0.00 -0.00 0.09 -0.00 -0.00 16 1 0.07 -0.12 -0.20 -0.01 0.02 0.03 -0.04 0.04 0.08 17 1 0.11 0.36 0.00 -0.02 -0.08 -0.00 0.07 0.20 0.00 18 1 0.47 -0.01 0.02 -0.10 0.00 -0.01 0.14 -0.01 0.01 46 47 48 A" A' A' Frequencies -- 3114.2031 3116.3669 3134.3941 Red. masses -- 1.1031 1.1017 1.0899 Frc consts -- 6.3033 6.3038 6.3086 IR Inten -- 24.3144 46.1175 55.8188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.01 0.05 -0.04 -0.01 0.05 -0.04 -0.00 -0.00 -0.00 4 1 0.20 -0.26 0.48 0.19 -0.24 0.45 0.00 -0.00 0.01 5 1 0.11 0.01 -0.01 0.10 0.01 -0.01 0.02 -0.00 -0.00 6 1 -0.13 -0.36 -0.00 -0.13 -0.37 -0.01 0.00 0.01 0.00 7 6 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 8 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.08 -0.01 0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 -0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.06 0.10 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.06 -0.10 12 1 0.00 0.00 -0.00 0.03 0.00 -0.00 0.34 0.02 -0.00 13 1 -0.00 -0.00 -0.00 -0.06 -0.01 -0.00 0.90 0.12 0.00 14 1 0.00 0.00 -0.00 0.25 0.03 0.00 0.14 0.02 0.00 15 1 0.00 -0.00 0.00 0.05 -0.00 0.00 0.05 0.00 0.00 16 1 -0.20 0.26 0.48 0.19 -0.24 -0.45 0.00 -0.00 -0.01 17 1 0.13 0.36 -0.00 -0.13 -0.37 0.01 0.00 0.01 -0.00 18 1 -0.11 -0.01 -0.01 0.10 0.01 0.01 0.02 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 258.075131 1058.971045 1203.867944 X -0.083175 -0.000000 0.996535 Y 0.996535 -0.000000 0.083175 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33562 0.08179 0.07195 Rotational constants (GHZ): 6.99308 1.70424 1.49912 Zero-point vibrational energy 434584.6 (Joules/Mol) 103.86821 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.60 229.58 279.53 306.25 331.73 (Kelvin) 387.23 464.81 602.91 660.96 698.99 1169.13 1221.53 1322.68 1351.79 1395.99 1434.07 1460.43 1552.37 1577.39 1622.31 1722.24 1741.63 1874.60 1932.40 1950.98 2006.83 2047.49 2074.13 2078.20 2173.31 2185.11 2186.75 2190.91 2202.92 2215.85 2527.80 4353.74 4357.34 4369.08 4375.52 4422.55 4460.57 4468.58 4476.27 4479.81 4480.64 4483.76 4509.69 Zero-point correction= 0.165525 (Hartree/Particle) Thermal correction to Energy= 0.173555 Thermal correction to Enthalpy= 0.174499 Thermal correction to Gibbs Free Energy= 0.133833 Sum of electronic and zero-point Energies= -235.689241 Sum of electronic and thermal Energies= -235.681211 Sum of electronic and thermal Enthalpies= -235.680267 Sum of electronic and thermal Free Energies= -235.720933 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.907 28.441 85.589 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 27.289 Vibrational 107.130 22.480 19.098 Vibration 1 0.600 1.961 3.832 Vibration 2 0.621 1.892 2.555 Vibration 3 0.635 1.848 2.187 Vibration 4 0.644 1.821 2.019 Vibration 5 0.652 1.794 1.875 Vibration 6 0.674 1.730 1.602 Vibration 7 0.708 1.629 1.295 Vibration 8 0.782 1.429 0.895 Vibration 9 0.817 1.340 0.768 Vibration 10 0.842 1.281 0.695 Q Log10(Q) Ln(Q) Total Bot 0.276234D-61 -61.558722 -141.744197 Total V=0 0.377752D+15 14.577206 33.565258 Vib (Bot) 0.443840D-74 -74.352773 -171.203587 Vib (Bot) 1 0.249735D+01 0.397480 0.915231 Vib (Bot) 2 0.126713D+01 0.102822 0.236757 Vib (Bot) 3 0.102855D+01 0.012224 0.028146 Vib (Bot) 4 0.932023D+00 -0.030573 -0.070398 Vib (Bot) 5 0.854025D+00 -0.068530 -0.157795 Vib (Bot) 6 0.718386D+00 -0.143642 -0.330748 Vib (Bot) 7 0.580815D+00 -0.235962 -0.543324 Vib (Bot) 8 0.419331D+00 -0.377443 -0.869096 Vib (Bot) 9 0.370430D+00 -0.431293 -0.993090 Vib (Bot) 10 0.342528D+00 -0.465304 -1.071403 Vib (V=0) 0.606954D+02 1.783156 4.105867 Vib (V=0) 1 0.304691D+01 0.483860 1.114129 Vib (V=0) 2 0.186221D+01 0.270030 0.621766 Vib (V=0) 3 0.164364D+01 0.215806 0.496912 Vib (V=0) 4 0.155767D+01 0.192476 0.443191 Vib (V=0) 5 0.148963D+01 0.173077 0.398525 Vib (V=0) 6 0.137526D+01 0.138385 0.318642 Vib (V=0) 7 0.126638D+01 0.102566 0.236166 Vib (V=0) 8 0.115256D+01 0.061665 0.141988 Vib (V=0) 9 0.112227D+01 0.050097 0.115352 Vib (V=0) 10 0.110607D+01 0.043784 0.100816 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303110D+08 7.481601 17.227022 Rotational 0.205329D+06 5.312450 12.232369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000634343 -0.000348941 0.000060374 2 6 0.000129952 0.000104335 -0.000089830 3 6 -0.000280615 -0.000348941 0.000572094 4 1 0.000035216 0.000025857 -0.000309978 5 1 0.000026283 0.000043684 -0.000044806 6 1 0.000164588 0.000236674 -0.000135894 7 6 0.000021099 -0.000038640 -0.000014584 8 6 0.000026322 0.000053491 -0.000018195 9 6 0.000072011 -0.000113917 -0.000049778 10 1 -0.000117933 0.000042501 -0.000028382 11 1 -0.000015118 0.000042501 0.000120354 12 1 0.000046910 0.000006239 -0.000032427 13 1 -0.000003233 -0.000010081 0.000002235 14 1 -0.000008351 0.000007497 0.000005773 15 1 -0.000001698 -0.000008474 0.000001174 16 1 0.000302426 0.000025857 0.000076581 17 1 0.000185283 0.000236674 -0.000105955 18 1 0.000051203 0.000043684 -0.000008756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634343 RMS 0.000170138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000317516 RMS 0.000076101 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 --- 0.00229 0.00238 0.00265 0.00306 0.01625 Eigenvalues --- 0.02111 0.03131 0.03814 0.04464 0.04573 Eigenvalues --- 0.04739 0.04824 0.04838 0.05088 0.05966 Eigenvalues --- 0.06055 0.11243 0.11870 0.12023 0.12343 Eigenvalues --- 0.12621 0.12715 0.13058 0.14216 0.14514 Eigenvalues --- 0.14771 0.15323 0.15978 0.17010 0.18351 Eigenvalues --- 0.19375 0.27593 0.28299 0.31054 0.31904 Eigenvalues --- 0.32900 0.32995 0.33352 0.33494 0.33612 Eigenvalues --- 0.33739 0.33850 0.34449 0.34469 0.34614 Eigenvalues --- 0.34650 0.34980 0.63419 Angle between quadratic step and forces= 44.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033591 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 5.77D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91139 -0.00002 0.00000 -0.00019 -0.00019 2.91120 R2 2.07103 -0.00031 0.00000 -0.00098 -0.00098 2.07005 R3 2.07171 0.00032 0.00000 0.00103 0.00103 2.07274 R4 2.07442 -0.00001 0.00000 -0.00003 -0.00003 2.07439 R5 2.91139 -0.00002 0.00000 -0.00019 -0.00019 2.91120 R6 2.85160 -0.00001 0.00000 0.00011 0.00011 2.85171 R7 2.07759 -0.00001 0.00000 -0.00002 -0.00002 2.07758 R8 2.07103 -0.00031 0.00000 -0.00098 -0.00098 2.07005 R9 2.07442 -0.00001 0.00000 -0.00003 -0.00003 2.07439 R10 2.07171 0.00032 0.00000 0.00103 0.00103 2.07274 R11 2.52362 -0.00001 0.00000 -0.00001 -0.00001 2.52361 R12 2.06710 -0.00001 0.00000 -0.00004 -0.00004 2.06706 R13 2.83945 0.00003 0.00000 0.00009 0.00009 2.83954 R14 2.06397 -0.00001 0.00000 -0.00003 -0.00003 2.06394 R15 2.07627 -0.00002 0.00000 -0.00003 -0.00003 2.07624 R16 2.07627 -0.00002 0.00000 -0.00003 -0.00003 2.07624 R17 2.07010 0.00002 0.00000 -0.00001 -0.00001 2.07009 A1 1.93967 0.00007 0.00000 0.00063 0.00063 1.94031 A2 1.93784 -0.00004 0.00000 -0.00047 -0.00047 1.93737 A3 1.93535 0.00002 0.00000 0.00017 0.00017 1.93552 A4 1.88932 -0.00002 0.00000 -0.00019 -0.00019 1.88913 A5 1.87993 0.00000 0.00000 0.00061 0.00061 1.88054 A6 1.87939 -0.00003 0.00000 -0.00077 -0.00077 1.87862 A7 1.93193 0.00007 0.00000 0.00050 0.00050 1.93242 A8 1.93584 -0.00003 0.00000 -0.00022 -0.00022 1.93562 A9 1.88622 -0.00001 0.00000 0.00003 0.00003 1.88625 A10 1.93584 -0.00003 0.00000 -0.00022 -0.00022 1.93562 A11 1.88622 -0.00001 0.00000 0.00003 0.00003 1.88625 A12 1.88579 0.00002 0.00000 -0.00012 -0.00012 1.88567 A13 1.93967 0.00007 0.00000 0.00063 0.00063 1.94031 A14 1.93535 0.00002 0.00000 0.00017 0.00017 1.93552 A15 1.93784 -0.00004 0.00000 -0.00047 -0.00047 1.93737 A16 1.87993 0.00000 0.00000 0.00061 0.00061 1.88054 A17 1.88932 -0.00002 0.00000 -0.00019 -0.00019 1.88913 A18 1.87939 -0.00003 0.00000 -0.00077 -0.00077 1.87862 A19 2.19327 -0.00002 0.00000 -0.00009 -0.00009 2.19318 A20 2.01528 0.00002 0.00000 0.00008 0.00008 2.01536 A21 2.07464 0.00001 0.00000 0.00001 0.00001 2.07464 A22 2.18790 -0.00001 0.00000 -0.00011 -0.00011 2.18779 A23 2.07072 0.00001 0.00000 0.00012 0.00012 2.07084 A24 2.02457 -0.00000 0.00000 -0.00002 -0.00002 2.02455 A25 1.94316 0.00003 0.00000 0.00003 0.00003 1.94319 A26 1.94316 0.00003 0.00000 0.00003 0.00003 1.94319 A27 1.94666 -0.00005 0.00000 -0.00006 -0.00006 1.94660 A28 1.86040 -0.00011 0.00000 -0.00143 -0.00143 1.85897 A29 1.88340 0.00005 0.00000 0.00070 0.00070 1.88410 A30 1.88340 0.00005 0.00000 0.00070 0.00070 1.88410 D1 -3.09799 0.00001 0.00000 0.00028 0.00028 -3.09771 D2 1.02860 0.00002 0.00000 0.00036 0.00036 1.02896 D3 -1.03556 0.00003 0.00000 0.00061 0.00061 -1.03494 D4 -0.99395 0.00000 0.00000 0.00015 0.00015 -0.99380 D5 3.13264 0.00002 0.00000 0.00023 0.00023 3.13287 D6 1.06849 0.00002 0.00000 0.00048 0.00048 1.06897 D7 1.09468 -0.00005 0.00000 -0.00102 -0.00102 1.09366 D8 -1.06191 -0.00003 0.00000 -0.00094 -0.00094 -1.06286 D9 -3.12607 -0.00003 0.00000 -0.00069 -0.00069 -3.12676 D10 3.09799 -0.00001 0.00000 -0.00028 -0.00028 3.09771 D11 -1.09468 0.00005 0.00000 0.00102 0.00102 -1.09366 D12 0.99395 -0.00000 0.00000 -0.00015 -0.00015 0.99380 D13 -1.02860 -0.00002 0.00000 -0.00036 -0.00036 -1.02896 D14 1.06191 0.00003 0.00000 0.00094 0.00094 1.06286 D15 -3.13264 -0.00002 0.00000 -0.00023 -0.00023 -3.13287 D16 1.03556 -0.00003 0.00000 -0.00061 -0.00061 1.03494 D17 3.12607 0.00003 0.00000 0.00069 0.00069 3.12676 D18 -1.06849 -0.00002 0.00000 -0.00048 -0.00048 -1.06897 D19 -2.06442 0.00002 0.00000 0.00017 0.00017 -2.06425 D20 1.07718 0.00002 0.00000 0.00017 0.00017 1.07734 D21 2.06442 -0.00002 0.00000 -0.00017 -0.00017 2.06425 D22 -1.07718 -0.00002 0.00000 -0.00017 -0.00017 -1.07734 D23 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 2.10491 0.00005 0.00000 0.00088 0.00088 2.10578 D30 -2.10491 -0.00005 0.00000 -0.00088 -0.00088 -2.10578 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -1.03669 0.00005 0.00000 0.00088 0.00088 -1.03581 D33 1.03669 -0.00005 0.00000 -0.00088 -0.00088 1.03581 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.001346 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.112273D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0959 -DE/DX = -0.0003 ! ! R3 R(1,17) 1.0963 -DE/DX = 0.0003 ! ! R4 R(1,18) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R6 R(2,7) 1.509 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0959 -DE/DX = -0.0003 ! ! R9 R(3,5) 1.0977 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0963 -DE/DX = 0.0003 ! ! R11 R(7,8) 1.3354 -DE/DX = 0.0 ! ! R12 R(7,14) 1.0939 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5026 -DE/DX = 0.0 ! ! R14 R(8,13) 1.0922 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.135 -DE/DX = 0.0001 ! ! A2 A(2,1,17) 111.0302 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.8876 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.25 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.7119 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.6809 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6914 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 110.9154 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.0725 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.9154 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.0725 -DE/DX = 0.0 ! ! A12 A(7,2,15) 108.0479 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.135 -DE/DX = 0.0001 ! ! A14 A(2,3,5) 110.8876 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.0302 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7119 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.25 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.6809 -DE/DX = 0.0 ! ! A19 A(2,7,8) 125.6649 -DE/DX = 0.0 ! ! A20 A(2,7,14) 115.4672 -DE/DX = 0.0 ! ! A21 A(8,7,14) 118.8679 -DE/DX = 0.0 ! ! A22 A(7,8,9) 125.3574 -DE/DX = 0.0 ! ! A23 A(7,8,13) 118.6435 -DE/DX = 0.0 ! ! A24 A(9,8,13) 115.9991 -DE/DX = 0.0 ! ! A25 A(8,9,10) 111.3347 -DE/DX = 0.0 ! ! A26 A(8,9,11) 111.3347 -DE/DX = 0.0 ! ! A27 A(8,9,12) 111.5355 -DE/DX = -0.0001 ! ! A28 A(10,9,11) 106.5928 -DE/DX = -0.0001 ! ! A29 A(10,9,12) 107.9108 -DE/DX = 0.0001 ! ! A30 A(11,9,12) 107.9108 -DE/DX = 0.0001 ! ! D1 D(16,1,2,3) -177.5017 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 58.9345 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) -59.333 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -56.9489 -DE/DX = 0.0 ! ! D5 D(17,1,2,7) 179.4873 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 61.2198 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 62.7206 -DE/DX = 0.0 ! ! D8 D(18,1,2,7) -60.8432 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -179.1107 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.5017 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -62.7206 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 56.9489 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -58.9345 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 60.8432 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -179.4873 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) 59.333 -DE/DX = 0.0 ! ! D17 D(15,2,3,5) 179.1107 -DE/DX = 0.0 ! ! D18 D(15,2,3,6) -61.2198 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -118.2824 -DE/DX = 0.0 ! ! D20 D(1,2,7,14) 61.7176 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) 118.2824 -DE/DX = 0.0 ! ! D22 D(3,2,7,14) -61.7176 -DE/DX = 0.0 ! ! D23 D(15,2,7,8) 0.0 -DE/DX = 0.0 ! ! D24 D(15,2,7,14) 180.0 -DE/DX = 0.0 ! ! D25 D(2,7,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(2,7,8,13) 0.0 -DE/DX = 0.0 ! ! D27 D(14,7,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(14,7,8,13) 180.0 -DE/DX = 0.0 ! ! D29 D(7,8,9,10) 120.6022 -DE/DX = 0.0001 ! ! D30 D(7,8,9,11) -120.6022 -DE/DX = -0.0001 ! ! D31 D(7,8,9,12) 0.0 -DE/DX = 0.0 ! ! D32 D(13,8,9,10) -59.3978 -DE/DX = 0.0001 ! ! D33 D(13,8,9,11) 59.3978 -DE/DX = -0.0001 ! ! D34 D(13,8,9,12) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.399732D-01 0.101602D+00 0.338907D+00 x -0.321489D-01 -0.817144D-01 -0.272570D+00 y 0.839299D-02 0.213328D-01 0.711587D-01 z 0.222231D-01 0.564854D-01 0.188415D+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 0.656295D+02 0.972528D+01 0.108208D+02 aniso 0.321264D+02 0.476064D+01 0.529693D+01 xx 0.734905D+02 0.108902D+02 0.121169D+02 yx 0.763329D+01 0.113114D+01 0.125856D+01 yy 0.608777D+02 0.902114D+01 0.100374D+02 zx -0.145226D+02 -0.215202D+01 -0.239445D+01 zy -0.527654D+01 -0.781903D+00 -0.869985D+00 zz 0.625202D+02 0.926454D+01 0.103082D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 -0.00000000 6 2.34151992 -0.61129101 1.61858491 6 4.76020878 -0.53168900 0.00000000 1 6.44331261 -0.88253073 1.15465740 1 4.70275202 -1.97666148 -1.48726710 1 4.97799285 1.31111823 -0.92120091 6 2.05890342 -3.14155501 2.90290889 6 2.01558152 -3.52941581 5.39617359 6 1.73341047 -6.05569167 6.66140286 1 3.36137805 -6.47654549 7.87939019 1 0.05270665 -6.10698519 7.87939019 1 1.56265267 -7.58448533 5.27614300 1 2.19724954 -1.90294301 6.65377943 1 1.87750938 -4.76557494 1.63698809 1 2.50407091 0.84402715 3.09236274 1 -1.71903410 0.02915827 1.15465740 1 0.19417325 1.84544443 -0.92120091 1 -0.26277266 -1.42203983 -1.48726710 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.399732D-01 0.101602D+00 0.338907D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.399732D-01 0.101602D+00 0.338907D+00 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 0.656295D+02 0.972528D+01 0.108208D+02 aniso 0.321264D+02 0.476064D+01 0.529693D+01 xx 0.526441D+02 0.780106D+01 0.867985D+01 yx 0.145672D+01 0.215864D+00 0.240181D+00 yy 0.655235D+02 0.970958D+01 0.108034D+02 zx -0.145541D+01 -0.215670D+00 -0.239965D+00 zy -0.130303D+02 -0.193089D+01 -0.214841D+01 zz 0.787208D+02 0.116652D+02 0.129793D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C6H12\BESSELMAN\25-May-2021\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C6H12 trans 3-methyl-2-pentene Cs\\0,1\C,0.,0.,0.\C,0.0000000001,0. ,1.5406428431\C,1.4412672599,0.0000000007,2.0850039881\H,1.4500963856, 0.0445585745,3.1800036742\H,1.9734911795,-0.9115296826,1.7835526446\H, 2.0064987804,0.8576958102,1.7019271118\C,-0.7793025872,-1.1745522208,2 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IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 6 minutes 55.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 09:12:27 2021.