Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199492/Gau-1668863.inp" -scrdir="/scratch/webmo-1704971/199492/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1668864. 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 15-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- C9H9N 2,6-dimethylphenyl isocyanide C2v --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 N 7 B7 2 A6 3 D5 0 C 8 B8 2 A7 3 D6 0 C 6 B9 7 A8 2 D7 0 H 10 B10 6 A9 7 D8 0 H 10 B11 6 A10 7 D9 0 H 10 B12 6 A11 7 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 4 A14 5 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.50358 B2 1.39258 B3 1.38941 B4 1.38941 B5 1.39258 B6 1.40357 B7 1.38908 B8 1.16971 B9 1.50358 B10 1.09303 B11 1.09303 B12 1.08982 B13 1.08366 B14 1.0834 B15 1.08366 B16 1.09303 B17 1.09303 B18 1.08982 A1 121.626 A2 120.9954 A3 120.28376 A4 120.9954 A5 117.43653 A6 118.57381 A7 149.11033 A8 120.93747 A9 111.3069 A10 111.3069 A11 110.70361 A12 119.04733 A13 119.85812 A14 119.95727 A15 111.3069 A16 111.3069 A17 110.70361 D1 -180. D2 0. D3 0. D4 0. D5 -180. D6 -180. D7 -180. D8 -59.43282 D9 59.43282 D10 -180. D11 180. D12 -180. D13 180. D14 120.56718 D15 -120.56718 D16 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5036 estimate D2E/DX2 ! ! R2 R(1,17) 1.093 estimate D2E/DX2 ! ! R3 R(1,18) 1.093 estimate D2E/DX2 ! ! R4 R(1,19) 1.0898 estimate D2E/DX2 ! ! R5 R(2,3) 1.3926 estimate D2E/DX2 ! ! R6 R(2,7) 1.4036 estimate D2E/DX2 ! ! R7 R(3,4) 1.3894 estimate D2E/DX2 ! ! R8 R(3,16) 1.0837 estimate D2E/DX2 ! ! R9 R(4,5) 1.3894 estimate D2E/DX2 ! ! R10 R(4,15) 1.0834 estimate D2E/DX2 ! ! R11 R(5,6) 1.3926 estimate D2E/DX2 ! ! R12 R(5,14) 1.0837 estimate D2E/DX2 ! ! R13 R(6,7) 1.4036 estimate D2E/DX2 ! ! R14 R(6,10) 1.5036 estimate D2E/DX2 ! ! R15 R(7,8) 1.3891 estimate D2E/DX2 ! ! R16 R(8,9) 1.1697 estimate D2E/DX2 ! ! R17 R(10,11) 1.093 estimate D2E/DX2 ! ! R18 R(10,12) 1.093 estimate D2E/DX2 ! ! R19 R(10,13) 1.0898 estimate D2E/DX2 ! ! A1 A(2,1,17) 111.3069 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.3069 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.7036 estimate D2E/DX2 ! ! A4 A(17,1,18) 106.6775 estimate D2E/DX2 ! ! A5 A(17,1,19) 108.3445 estimate D2E/DX2 ! ! A6 A(18,1,19) 108.3445 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.626 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.9375 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.4365 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9954 estimate D2E/DX2 ! ! A11 A(2,3,16) 119.0473 estimate D2E/DX2 ! ! A12 A(4,3,16) 119.9573 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2838 estimate D2E/DX2 ! ! A14 A(3,4,15) 119.8581 estimate D2E/DX2 ! ! A15 A(5,4,15) 119.8581 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.9954 estimate D2E/DX2 ! ! A17 A(4,5,14) 119.9573 estimate D2E/DX2 ! ! A18 A(6,5,14) 119.0473 estimate D2E/DX2 ! ! A19 A(5,6,7) 117.4365 estimate D2E/DX2 ! ! A20 A(5,6,10) 121.626 estimate D2E/DX2 ! ! A21 A(7,6,10) 120.9375 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.8524 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.5738 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.5738 estimate D2E/DX2 ! ! A25 A(6,10,11) 111.3069 estimate D2E/DX2 ! ! A26 A(6,10,12) 111.3069 estimate D2E/DX2 ! ! A27 A(6,10,13) 110.7036 estimate D2E/DX2 ! ! A28 A(11,10,12) 106.6775 estimate D2E/DX2 ! ! A29 A(11,10,13) 108.3445 estimate D2E/DX2 ! ! A30 A(12,10,13) 108.3445 estimate D2E/DX2 ! ! A31 L(7,8,9,11,-1) 180.0 estimate D2E/DX2 ! ! A32 L(7,8,9,11,-2) 180.0 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 120.5672 estimate D2E/DX2 ! ! D2 D(17,1,2,7) -59.4328 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -120.5672 estimate D2E/DX2 ! ! D4 D(18,1,2,7) 59.4328 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(19,1,2,7) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,16) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,16) -180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,15) 180.0 estimate D2E/DX2 ! ! D17 D(16,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(16,3,4,15) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,14) 180.0 estimate D2E/DX2 ! ! D21 D(15,4,5,6) -180.0 estimate D2E/DX2 ! ! D22 D(15,4,5,14) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,10) -180.0 estimate D2E/DX2 ! ! D25 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(14,5,6,10) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,8) -180.0 estimate D2E/DX2 ! ! D29 D(10,6,7,2) -180.0 estimate D2E/DX2 ! ! D30 D(10,6,7,8) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,10,11) 120.5672 estimate D2E/DX2 ! ! D32 D(5,6,10,12) -120.5672 estimate D2E/DX2 ! ! D33 D(5,6,10,13) 0.0 estimate D2E/DX2 ! ! D34 D(7,6,10,11) -59.4328 estimate D2E/DX2 ! ! D35 D(7,6,10,12) 59.4328 estimate D2E/DX2 ! ! D36 D(7,6,10,13) -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= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.503579 3 6 0 1.185769 0.000000 2.233811 4 6 0 1.170477 0.000000 3.623132 5 6 0 -0.036966 -0.000000 4.310538 6 6 0 -1.250782 -0.000000 3.627943 7 6 0 -1.203882 0.000000 2.225158 8 7 0 -2.400894 0.000000 1.520381 9 6 0 -3.408869 0.000000 0.926906 10 6 0 -2.565555 -0.000000 4.357411 11 1 0 -3.164095 0.876808 4.097262 12 1 0 -3.164095 -0.876808 4.097262 13 1 0 -2.407877 -0.000000 5.435760 14 1 0 -0.042718 -0.000000 5.394179 15 1 0 2.104072 0.000000 4.172814 16 1 0 2.130545 0.000000 1.703049 17 1 0 -0.517865 -0.876808 -0.397168 18 1 0 -0.517865 0.876808 -0.397168 19 1 0 1.019438 0.000000 -0.385287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503579 0.000000 3 C 2.529023 1.392582 0.000000 4 C 3.807506 2.421264 1.389405 0.000000 5 C 4.310697 2.807203 2.409954 1.389405 0.000000 6 C 3.837503 2.465234 2.807203 2.421264 1.392582 7 C 2.529952 1.403569 2.389666 2.755343 2.389666 8 N 2.841804 2.400953 3.656930 4.144425 3.656930 9 C 3.532640 3.457303 4.776892 5.314137 4.776892 10 C 5.056590 3.837503 4.310697 3.807506 2.529023 11 H 5.250509 4.184194 4.812749 4.447708 3.254721 12 H 5.250509 4.184194 4.812749 4.447708 3.254721 13 H 5.945196 4.610848 4.813187 4.011264 2.624374 14 H 5.394348 3.890834 3.390738 2.146730 1.083656 15 H 4.673274 3.398813 2.145463 1.083397 2.145463 16 H 2.727562 2.139862 1.083656 2.146730 3.390738 17 H 1.093032 2.156343 3.254721 4.447708 4.812749 18 H 1.093032 2.156343 3.254721 4.447708 4.812749 19 H 1.089817 2.146409 2.624374 4.011264 4.813187 6 7 8 9 10 6 C 0.000000 7 C 1.403569 0.000000 8 N 2.400953 1.389082 0.000000 9 C 3.457303 2.558794 1.169712 0.000000 10 C 1.503579 2.529952 2.841804 3.532640 0.000000 11 H 2.156343 2.848860 2.826939 3.298465 1.093032 12 H 2.156343 2.848860 2.826939 3.298464 1.093032 13 H 2.146409 3.428932 3.915386 4.618631 1.089817 14 H 2.139862 3.375056 4.535120 5.593524 2.727562 15 H 3.398813 3.838740 5.227822 6.397534 4.673274 16 H 3.890834 3.375056 4.535119 5.593524 5.394348 17 H 4.184194 2.848860 2.826939 3.298464 5.250509 18 H 4.184194 2.848860 2.826939 3.298464 5.250509 19 H 4.610848 3.428932 3.915386 4.618631 5.945196 11 12 13 14 15 11 H 0.000000 12 H 1.753616 0.000000 13 H 1.769812 1.769812 0.000000 14 H 3.491959 3.491959 2.365524 0.000000 15 H 5.341168 5.341168 4.685372 2.469907 0.000000 16 H 5.876586 5.876586 5.876258 4.283400 2.469907 17 H 5.502509 5.215595 6.193867 5.876586 5.341168 18 H 5.215595 5.502509 6.193867 5.876586 5.341168 19 H 6.193867 6.193867 6.755078 5.876258 4.685372 16 17 18 19 16 H 0.000000 17 H 3.491959 0.000000 18 H 3.491959 1.753616 0.000000 19 H 2.365524 1.769812 1.769812 0.000000 Stoichiometry C9H9N Framework group C2V[C2(HCCNC),SGV(C6H4),X(H4)] Deg. of freedom 17 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.528295 0.526663 2 6 0 0.000000 1.232617 -0.236206 3 6 0 0.000000 1.204977 -1.628514 4 6 0 0.000000 -0.000000 -2.320235 5 6 0 -0.000000 -1.204977 -1.628514 6 6 0 -0.000000 -1.232617 -0.236206 7 6 0 -0.000000 0.000000 0.435108 8 7 0 -0.000000 0.000000 1.824190 9 6 0 -0.000000 0.000000 2.993902 10 6 0 -0.000000 -2.528295 0.526663 11 1 0 0.876808 -2.607797 1.174433 12 1 0 -0.876808 -2.607797 1.174433 13 1 0 0.000000 -3.377539 -0.156334 14 1 0 0.000000 -2.141700 -2.173363 15 1 0 0.000000 -0.000000 -3.403632 16 1 0 0.000000 2.141700 -2.173363 17 1 0 -0.876808 2.607797 1.174433 18 1 0 0.876808 2.607797 1.174433 19 1 0 0.000000 3.377539 -0.156334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7579605 1.5670769 0.8370255 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 57 symmetry adapted cartesian basis functions of B1 symmetry. There are 104 symmetry adapted cartesian basis functions of B2 symmetry. There are 129 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 57 symmetry adapted basis functions of B1 symmetry. There are 98 symmetry adapted basis functions of B2 symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7789307712 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+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= 324 RedAO= T EigKep= 3.16D-06 NBF= 129 40 57 98 NBsUse= 322 1.00D-06 EigRej= 7.89D-07 NBFU= 128 40 57 97 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -403.211591352 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.35686 -10.24279 -10.21113 -10.20654 -10.20653 Alpha occ. eigenvalues -- -10.19077 -10.18760 -10.18753 -10.17960 -10.17959 Alpha occ. eigenvalues -- -0.97633 -0.88219 -0.80741 -0.79161 -0.73086 Alpha occ. eigenvalues -- -0.70048 -0.66117 -0.60363 -0.57097 -0.50681 Alpha occ. eigenvalues -- -0.49430 -0.45671 -0.44441 -0.42874 -0.42764 Alpha occ. eigenvalues -- -0.42162 -0.40018 -0.39387 -0.38504 -0.37228 Alpha occ. eigenvalues -- -0.36063 -0.34756 -0.31505 -0.26391 -0.26052 Alpha virt. eigenvalues -- -0.05152 -0.02685 -0.00297 0.00293 0.01294 Alpha virt. eigenvalues -- 0.01728 0.03048 0.03574 0.03780 0.03852 Alpha virt. eigenvalues -- 0.05005 0.05896 0.06523 0.07243 0.07486 Alpha virt. eigenvalues -- 0.07667 0.08912 0.10084 0.10175 0.10718 Alpha virt. eigenvalues -- 0.11166 0.12338 0.12683 0.13708 0.14003 Alpha virt. eigenvalues -- 0.14786 0.14979 0.15131 0.16008 0.16257 Alpha virt. eigenvalues -- 0.16529 0.17666 0.18835 0.18907 0.19249 Alpha virt. eigenvalues -- 0.19292 0.20008 0.21468 0.21529 0.22246 Alpha virt. eigenvalues -- 0.22436 0.22760 0.22939 0.23698 0.23707 Alpha virt. eigenvalues -- 0.24809 0.25758 0.26822 0.26938 0.27341 Alpha virt. eigenvalues -- 0.28394 0.29390 0.29738 0.31302 0.32699 Alpha virt. eigenvalues -- 0.33944 0.35248 0.36371 0.38208 0.41432 Alpha virt. eigenvalues -- 0.42198 0.42747 0.44012 0.48169 0.49132 Alpha virt. eigenvalues -- 0.49336 0.50240 0.52061 0.52337 0.52446 Alpha virt. eigenvalues -- 0.52508 0.52650 0.54348 0.56575 0.56591 Alpha virt. eigenvalues -- 0.56823 0.57613 0.58957 0.59368 0.59541 Alpha virt. eigenvalues -- 0.61396 0.62241 0.63585 0.64374 0.64563 Alpha virt. eigenvalues -- 0.65972 0.67402 0.67810 0.67816 0.68381 Alpha virt. eigenvalues -- 0.68554 0.70342 0.70862 0.71213 0.73186 Alpha virt. eigenvalues -- 0.73192 0.75546 0.76669 0.77585 0.79192 Alpha virt. eigenvalues -- 0.80189 0.81666 0.82006 0.82215 0.82596 Alpha virt. eigenvalues -- 0.83387 0.83841 0.84528 0.87208 0.88897 Alpha virt. eigenvalues -- 0.90589 0.92760 0.94085 0.97924 0.98584 Alpha virt. eigenvalues -- 0.99503 1.01122 1.01135 1.03552 1.05685 Alpha virt. eigenvalues -- 1.06776 1.08461 1.12515 1.13686 1.14143 Alpha virt. eigenvalues -- 1.15579 1.17052 1.20698 1.22255 1.22883 Alpha virt. eigenvalues -- 1.23315 1.25248 1.25305 1.28425 1.30056 Alpha virt. eigenvalues -- 1.31566 1.31604 1.33149 1.34759 1.35342 Alpha virt. eigenvalues -- 1.35792 1.40566 1.40583 1.40805 1.41622 Alpha virt. eigenvalues -- 1.43685 1.45383 1.46871 1.50914 1.55197 Alpha virt. eigenvalues -- 1.57154 1.58828 1.62620 1.63518 1.66191 Alpha virt. eigenvalues -- 1.67280 1.72008 1.74389 1.76202 1.79772 Alpha virt. eigenvalues -- 1.80592 1.86521 1.88264 1.89251 1.91034 Alpha virt. eigenvalues -- 1.95111 1.98614 2.00889 2.06013 2.17604 Alpha virt. eigenvalues -- 2.18563 2.19063 2.19225 2.22215 2.24780 Alpha virt. eigenvalues -- 2.29490 2.31821 2.32750 2.34022 2.36186 Alpha virt. eigenvalues -- 2.36407 2.45500 2.45831 2.48869 2.59307 Alpha virt. eigenvalues -- 2.61381 2.63162 2.63973 2.65694 2.69309 Alpha virt. eigenvalues -- 2.70453 2.73774 2.75251 2.76502 2.78510 Alpha virt. eigenvalues -- 2.82632 2.84194 2.85480 2.87095 2.89054 Alpha virt. eigenvalues -- 2.90280 2.93123 2.94253 3.04457 3.06443 Alpha virt. eigenvalues -- 3.09074 3.10886 3.14078 3.14468 3.14954 Alpha virt. eigenvalues -- 3.16374 3.22771 3.23997 3.24912 3.27019 Alpha virt. eigenvalues -- 3.27247 3.27652 3.27900 3.29668 3.31522 Alpha virt. eigenvalues -- 3.32603 3.35212 3.38344 3.39427 3.41585 Alpha virt. eigenvalues -- 3.46935 3.47502 3.47507 3.47887 3.51095 Alpha virt. eigenvalues -- 3.53046 3.53685 3.55932 3.57072 3.59577 Alpha virt. eigenvalues -- 3.59969 3.61491 3.62460 3.64695 3.65078 Alpha virt. eigenvalues -- 3.65450 3.72755 3.72883 3.75651 3.81192 Alpha virt. eigenvalues -- 3.81561 3.81679 3.84339 3.85813 3.88102 Alpha virt. eigenvalues -- 3.89528 3.92917 3.99969 4.00409 4.02098 Alpha virt. eigenvalues -- 4.03587 4.10684 4.12370 4.17568 4.20925 Alpha virt. eigenvalues -- 4.20993 4.32869 4.34100 4.36934 4.37882 Alpha virt. eigenvalues -- 4.59115 4.63308 4.69872 4.83527 4.84477 Alpha virt. eigenvalues -- 4.88159 4.94007 5.20208 5.29948 5.31079 Alpha virt. eigenvalues -- 5.39134 5.74331 23.64562 23.92421 23.93456 Alpha virt. eigenvalues -- 24.02284 24.07041 24.13025 24.16230 24.23765 Alpha virt. eigenvalues -- 24.46234 35.70600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.954967 0.130959 -0.285018 -0.026670 0.109693 -0.263845 2 C 0.130959 5.251187 0.134050 -0.058732 0.288166 -0.182133 3 C -0.285018 0.134050 5.911368 0.245906 -0.257810 0.288166 4 C -0.026670 -0.058732 0.245906 5.301147 0.245906 -0.058732 5 C 0.109693 0.288166 -0.257810 0.245906 5.911368 0.134050 6 C -0.263845 -0.182133 0.288166 -0.058732 0.134050 5.251187 7 C -0.148781 0.585317 -0.402396 0.310311 -0.402396 0.585317 8 N -0.050716 -0.069910 0.023693 -0.010226 0.023693 -0.069910 9 C -0.041524 0.045357 0.044225 -0.021028 0.044225 0.045357 10 C -0.110721 -0.263845 0.109693 -0.026670 -0.285018 0.130959 11 H -0.000064 0.004061 0.004790 -0.006139 0.008639 -0.021654 12 H -0.000064 0.004061 0.004790 -0.006139 0.008639 -0.021654 13 H 0.000714 0.000441 -0.005091 0.024585 -0.009827 -0.074137 14 H -0.001680 -0.004854 0.031928 -0.022288 0.357369 -0.049190 15 H 0.001071 0.004352 -0.036600 0.395661 -0.036600 0.004352 16 H 0.015148 -0.049190 0.357369 -0.022288 0.031928 -0.004854 17 H 0.402023 -0.021654 0.008639 -0.006139 0.004790 0.004061 18 H 0.402023 -0.021654 0.008639 -0.006139 0.004790 0.004061 19 H 0.402461 -0.074137 -0.009827 0.024585 -0.005091 0.000441 7 8 9 10 11 12 1 C -0.148781 -0.050716 -0.041524 -0.110721 -0.000064 -0.000064 2 C 0.585317 -0.069910 0.045357 -0.263845 0.004061 0.004061 3 C -0.402396 0.023693 0.044225 0.109693 0.004790 0.004790 4 C 0.310311 -0.010226 -0.021028 -0.026670 -0.006139 -0.006139 5 C -0.402396 0.023693 0.044225 -0.285018 0.008639 0.008639 6 C 0.585317 -0.069910 0.045357 0.130959 -0.021654 -0.021654 7 C 5.567893 0.113491 -0.274172 -0.148781 -0.028372 -0.028372 8 N 0.113491 6.731599 0.343132 -0.050716 0.001194 0.001194 9 C -0.274172 0.343132 6.199115 -0.041524 0.000810 0.000810 10 C -0.148781 -0.050716 -0.041524 5.954967 0.402023 0.402023 11 H -0.028372 0.001194 0.000810 0.402023 0.547764 -0.035766 12 H -0.028372 0.001194 0.000810 0.402023 -0.035766 0.547764 13 H 0.024657 -0.000596 0.001114 0.402461 -0.024507 -0.024507 14 H 0.002707 -0.000138 -0.000068 0.015148 0.000205 0.000205 15 H 0.005501 0.000497 0.000127 0.001071 0.000015 0.000015 16 H 0.002707 -0.000138 -0.000068 -0.001680 -0.000002 -0.000002 17 H -0.028372 0.001194 0.000810 -0.000064 0.000008 -0.000023 18 H -0.028372 0.001194 0.000810 -0.000064 -0.000023 0.000008 19 H 0.024657 -0.000596 0.001114 0.000714 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000714 -0.001680 0.001071 0.015148 0.402023 0.402023 2 C 0.000441 -0.004854 0.004352 -0.049190 -0.021654 -0.021654 3 C -0.005091 0.031928 -0.036600 0.357369 0.008639 0.008639 4 C 0.024585 -0.022288 0.395661 -0.022288 -0.006139 -0.006139 5 C -0.009827 0.357369 -0.036600 0.031928 0.004790 0.004790 6 C -0.074137 -0.049190 0.004352 -0.004854 0.004061 0.004061 7 C 0.024657 0.002707 0.005501 0.002707 -0.028372 -0.028372 8 N -0.000596 -0.000138 0.000497 -0.000138 0.001194 0.001194 9 C 0.001114 -0.000068 0.000127 -0.000068 0.000810 0.000810 10 C 0.402461 0.015148 0.001071 -0.001680 -0.000064 -0.000064 11 H -0.024507 0.000205 0.000015 -0.000002 0.000008 -0.000023 12 H -0.024507 0.000205 0.000015 -0.000002 -0.000023 0.000008 13 H 0.562591 0.004213 -0.000073 -0.000000 0.000000 0.000000 14 H 0.004213 0.588091 -0.005738 -0.000528 -0.000002 -0.000002 15 H -0.000073 -0.005738 0.582678 -0.005738 0.000015 0.000015 16 H -0.000000 -0.000528 -0.005738 0.588091 0.000205 0.000205 17 H 0.000000 -0.000002 0.000015 0.000205 0.547764 -0.035766 18 H 0.000000 -0.000002 0.000015 0.000205 -0.035766 0.547764 19 H -0.000001 -0.000000 -0.000073 0.004213 -0.024507 -0.024507 19 1 C 0.402461 2 C -0.074137 3 C -0.009827 4 C 0.024585 5 C -0.005091 6 C 0.000441 7 C 0.024657 8 N -0.000596 9 C 0.001114 10 C 0.000714 11 H 0.000000 12 H 0.000000 13 H -0.000001 14 H -0.000000 15 H -0.000073 16 H 0.004213 17 H -0.024507 18 H -0.024507 19 H 0.562591 Mulliken charges: 1 1 C -0.489977 2 C 0.298158 3 C -0.176515 4 C -0.276911 5 C -0.176515 6 C 0.298158 7 C 0.267458 8 N 0.012065 9 C -0.348625 10 C -0.489977 11 H 0.147017 12 H 0.147017 13 H 0.117960 14 H 0.084621 15 H 0.089452 16 H 0.084621 17 H 0.147017 18 H 0.147017 19 H 0.117960 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077983 2 C 0.298158 3 C -0.091894 4 C -0.187459 5 C -0.091894 6 C 0.298158 7 C 0.267458 8 N 0.012065 9 C -0.348625 10 C -0.077983 Electronic spatial extent (au): = 1377.6249 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.5398 Tot= 3.5398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9727 YY= -52.0470 ZZ= -69.5232 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7917 YY= 9.1340 ZZ= -8.3422 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -73.2422 XYY= 0.0000 XXY= 0.0000 XXZ= 3.9722 XZZ= 0.0000 YZZ= -0.0000 YYZ= -4.7648 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -84.2484 YYYY= -866.9881 ZZZZ= -1149.4988 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -168.4218 XXZZ= -187.9146 YYZZ= -300.6962 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.727789307712D+02 E-N=-1.880719903609D+03 KE= 4.014572545986D+02 Symmetry A1 KE= 2.692546715071D+02 Symmetry A2 KE= 4.274343256068D+00 Symmetry B1 KE= 9.281077716221D+00 Symmetry B2 KE= 1.186471621192D+02 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 -0.000068547 -0.000000000 -0.000001559 2 6 -0.000000216 0.000000000 -0.000005606 3 6 -0.000000086 0.000000000 -0.000000980 4 6 0.000000570 -0.000000000 0.000000336 5 6 -0.000000899 0.000000000 0.000000401 6 6 -0.000005007 -0.000000000 0.000002531 7 6 -0.000002454 0.000000000 -0.000001445 8 7 0.000006669 -0.000000000 0.000003927 9 6 -0.000000746 0.000000000 -0.000000439 10 6 -0.000034619 0.000000000 -0.000059184 11 1 0.000029229 0.000017029 0.000030028 12 1 0.000029229 -0.000017029 0.000030028 13 1 -0.000019083 0.000000000 -0.000009617 14 1 0.000001601 -0.000000000 0.000000142 15 1 0.000000250 0.000000000 0.000000147 16 1 0.000000901 -0.000000000 0.000001331 17 1 0.000040438 -0.000017029 0.000010991 18 1 0.000040438 0.000017029 0.000010991 19 1 -0.000017668 0.000000000 -0.000012021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068547 RMS 0.000018083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037863 RMS 0.000010215 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00719 0.00719 0.01514 0.01559 0.02042 Eigenvalues --- 0.02076 0.02157 0.02205 0.02209 0.02218 Eigenvalues --- 0.02229 0.04738 0.04738 0.07179 0.07179 Eigenvalues --- 0.07197 0.07197 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22085 0.23446 0.24918 0.25000 Eigenvalues --- 0.25000 0.25000 0.32005 0.32005 0.34465 Eigenvalues --- 0.34465 0.34465 0.34465 0.34834 0.34834 Eigenvalues --- 0.35556 0.35556 0.35587 0.41807 0.42551 Eigenvalues --- 0.45475 0.46505 0.46873 0.47327 0.47479 Eigenvalues --- 1.21643 RFO step: Lambda=-9.19940946D-08 EMin= 7.18600778D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009101 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84135 -0.00001 0.00000 -0.00003 -0.00003 2.84133 R2 2.06553 -0.00001 0.00000 -0.00003 -0.00003 2.06550 R3 2.06553 -0.00001 0.00000 -0.00003 -0.00003 2.06550 R4 2.05945 -0.00001 0.00000 -0.00004 -0.00004 2.05942 R5 2.63160 0.00000 0.00000 0.00000 0.00000 2.63160 R6 2.65236 -0.00001 0.00000 -0.00001 -0.00001 2.65235 R7 2.62560 0.00000 0.00000 0.00000 0.00000 2.62560 R8 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R9 2.62560 0.00000 0.00000 0.00000 0.00000 2.62560 R10 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R11 2.63160 0.00000 0.00000 0.00000 0.00000 2.63160 R12 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R13 2.65236 -0.00001 0.00000 -0.00001 -0.00001 2.65235 R14 2.84135 -0.00001 0.00000 -0.00003 -0.00003 2.84133 R15 2.62498 -0.00001 0.00000 -0.00001 -0.00001 2.62497 R16 2.21044 0.00000 0.00000 0.00000 0.00000 2.21044 R17 2.06553 -0.00001 0.00000 -0.00003 -0.00003 2.06550 R18 2.06553 -0.00001 0.00000 -0.00003 -0.00003 2.06550 R19 2.05945 -0.00001 0.00000 -0.00004 -0.00004 2.05942 A1 1.94267 -0.00001 0.00000 0.00000 0.00000 1.94267 A2 1.94267 -0.00001 0.00000 0.00000 0.00000 1.94267 A3 1.93214 0.00002 0.00000 -0.00000 -0.00000 1.93214 A4 1.86187 0.00004 0.00000 0.00042 0.00042 1.86229 A5 1.89097 -0.00002 0.00000 -0.00021 -0.00021 1.89076 A6 1.89097 -0.00002 0.00000 -0.00021 -0.00021 1.89076 A7 2.12277 0.00001 0.00000 0.00002 0.00002 2.12280 A8 2.11076 -0.00001 0.00000 -0.00002 -0.00002 2.11073 A9 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 A10 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11176 A11 2.07777 0.00000 0.00000 0.00001 0.00001 2.07778 A12 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A13 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A14 2.09192 0.00000 0.00000 -0.00000 -0.00000 2.09192 A15 2.09192 0.00000 0.00000 -0.00000 -0.00000 2.09192 A16 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11176 A17 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A18 2.07777 0.00000 0.00000 0.00001 0.00001 2.07778 A19 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 A20 2.12277 0.00001 0.00000 0.00002 0.00002 2.12280 A21 2.11076 -0.00001 0.00000 -0.00002 -0.00002 2.11073 A22 2.14418 0.00000 0.00000 0.00001 0.00001 2.14419 A23 2.06950 -0.00000 0.00000 -0.00000 -0.00000 2.06950 A24 2.06950 -0.00000 0.00000 -0.00000 -0.00000 2.06950 A25 1.94267 -0.00001 0.00000 0.00000 0.00000 1.94267 A26 1.94267 -0.00001 0.00000 0.00000 0.00000 1.94267 A27 1.93214 0.00002 0.00000 -0.00000 -0.00000 1.93214 A28 1.86187 0.00004 0.00000 0.00042 0.00042 1.86229 A29 1.89097 -0.00002 0.00000 -0.00021 -0.00021 1.89076 A30 1.89097 -0.00002 0.00000 -0.00021 -0.00021 1.89076 A31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.10429 -0.00002 0.00000 -0.00027 -0.00027 2.10403 D2 -1.03730 -0.00002 0.00000 -0.00027 -0.00027 -1.03756 D3 -2.10429 0.00002 0.00000 0.00027 0.00027 -2.10403 D4 1.03730 0.00002 0.00000 0.00027 0.00027 1.03756 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.10429 -0.00002 0.00000 -0.00027 -0.00027 2.10403 D32 -2.10429 0.00002 0.00000 0.00027 0.00027 -2.10403 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 -1.03730 -0.00002 0.00000 -0.00027 -0.00027 -1.03756 D35 1.03730 0.00002 0.00000 0.00027 0.00027 1.03756 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-4.599866D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5036 -DE/DX = 0.0 ! ! R2 R(1,17) 1.093 -DE/DX = 0.0 ! ! R3 R(1,18) 1.093 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3926 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0837 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3894 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0834 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3926 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0837 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4036 -DE/DX = 0.0 ! ! R14 R(6,10) 1.5036 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3891 -DE/DX = 0.0 ! ! R16 R(8,9) 1.1697 -DE/DX = 0.0 ! ! R17 R(10,11) 1.093 -DE/DX = 0.0 ! ! R18 R(10,12) 1.093 -DE/DX = 0.0 ! ! R19 R(10,13) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.3069 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.3069 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7036 -DE/DX = 0.0 ! ! A4 A(17,1,18) 106.6775 -DE/DX = 0.0 ! ! A5 A(17,1,19) 108.3445 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.3445 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.626 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9375 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.4365 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9954 -DE/DX = 0.0 ! ! A11 A(2,3,16) 119.0473 -DE/DX = 0.0 ! ! A12 A(4,3,16) 119.9573 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2838 -DE/DX = 0.0 ! ! A14 A(3,4,15) 119.8581 -DE/DX = 0.0 ! ! A15 A(5,4,15) 119.8581 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.9954 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.9573 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.0473 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.4365 -DE/DX = 0.0 ! ! A20 A(5,6,10) 121.626 -DE/DX = 0.0 ! ! A21 A(7,6,10) 120.9375 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.8524 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.5738 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.5738 -DE/DX = 0.0 ! ! A25 A(6,10,11) 111.3069 -DE/DX = 0.0 ! ! A26 A(6,10,12) 111.3069 -DE/DX = 0.0 ! ! A27 A(6,10,13) 110.7036 -DE/DX = 0.0 ! ! A28 A(11,10,12) 106.6775 -DE/DX = 0.0 ! ! A29 A(11,10,13) 108.3445 -DE/DX = 0.0 ! ! A30 A(12,10,13) 108.3445 -DE/DX = 0.0 ! ! A31 L(7,8,9,11,-1) 180.0 -DE/DX = 0.0 ! ! A32 L(7,8,9,11,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 120.5672 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -59.4328 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -120.5672 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 59.4328 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,16) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) 180.0 -DE/DX = 0.0 ! ! D17 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(16,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,14) 180.0 -DE/DX = 0.0 ! ! D21 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(15,4,5,14) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(14,5,6,10) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(10,6,7,2) 180.0 -DE/DX = 0.0 ! ! D30 D(10,6,7,8) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,10,11) 120.5672 -DE/DX = 0.0 ! ! D32 D(5,6,10,12) -120.5672 -DE/DX = 0.0 ! ! D33 D(5,6,10,13) 0.0 -DE/DX = 0.0 ! ! D34 D(7,6,10,11) -59.4328 -DE/DX = 0.0 ! ! D35 D(7,6,10,12) 59.4328 -DE/DX = 0.0 ! ! D36 D(7,6,10,13) 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 1.503579 3 6 0 1.185769 -0.000000 2.233811 4 6 0 1.170477 -0.000000 3.623132 5 6 0 -0.036966 -0.000000 4.310538 6 6 0 -1.250782 -0.000000 3.627943 7 6 0 -1.203882 -0.000000 2.225158 8 7 0 -2.400894 -0.000000 1.520381 9 6 0 -3.408869 -0.000000 0.926906 10 6 0 -2.565555 -0.000000 4.357411 11 1 0 -3.164095 0.876808 4.097262 12 1 0 -3.164095 -0.876808 4.097262 13 1 0 -2.407877 -0.000000 5.435760 14 1 0 -0.042718 -0.000000 5.394179 15 1 0 2.104072 -0.000000 4.172814 16 1 0 2.130545 -0.000000 1.703048 17 1 0 -0.517865 -0.876808 -0.397168 18 1 0 -0.517865 0.876808 -0.397168 19 1 0 1.019438 0.000000 -0.385287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503579 0.000000 3 C 2.529023 1.392582 0.000000 4 C 3.807506 2.421264 1.389405 0.000000 5 C 4.310697 2.807202 2.409954 1.389405 0.000000 6 C 3.837503 2.465234 2.807202 2.421264 1.392582 7 C 2.529952 1.403569 2.389666 2.755343 2.389666 8 N 2.841804 2.400953 3.656930 4.144425 3.656930 9 C 3.532640 3.457303 4.776892 5.314137 4.776892 10 C 5.056590 3.837503 4.310697 3.807506 2.529023 11 H 5.250509 4.184194 4.812749 4.447708 3.254721 12 H 5.250509 4.184194 4.812749 4.447708 3.254721 13 H 5.945196 4.610848 4.813187 4.011264 2.624374 14 H 5.394348 3.890834 3.390738 2.146730 1.083656 15 H 4.673274 3.398813 2.145463 1.083397 2.145463 16 H 2.727562 2.139862 1.083656 2.146730 3.390738 17 H 1.093032 2.156343 3.254721 4.447708 4.812749 18 H 1.093032 2.156343 3.254721 4.447708 4.812749 19 H 1.089816 2.146409 2.624374 4.011264 4.813187 6 7 8 9 10 6 C 0.000000 7 C 1.403569 0.000000 8 N 2.400953 1.389082 0.000000 9 C 3.457303 2.558794 1.169712 0.000000 10 C 1.503579 2.529952 2.841804 3.532640 0.000000 11 H 2.156343 2.848860 2.826939 3.298464 1.093032 12 H 2.156343 2.848860 2.826939 3.298464 1.093032 13 H 2.146409 3.428932 3.915386 4.618631 1.089816 14 H 2.139862 3.375056 4.535119 5.593524 2.727562 15 H 3.398813 3.838740 5.227822 6.397534 4.673274 16 H 3.890834 3.375056 4.535119 5.593524 5.394348 17 H 4.184194 2.848860 2.826939 3.298464 5.250509 18 H 4.184194 2.848860 2.826939 3.298464 5.250509 19 H 4.610848 3.428932 3.915386 4.618631 5.945196 11 12 13 14 15 11 H 0.000000 12 H 1.753616 0.000000 13 H 1.769812 1.769812 0.000000 14 H 3.491959 3.491959 2.365524 0.000000 15 H 5.341168 5.341168 4.685372 2.469907 0.000000 16 H 5.876586 5.876586 5.876258 4.283400 2.469907 17 H 5.502509 5.215595 6.193867 5.876586 5.341168 18 H 5.215595 5.502509 6.193867 5.876586 5.341168 19 H 6.193867 6.193867 6.755078 5.876258 4.685372 16 17 18 19 16 H 0.000000 17 H 3.491959 0.000000 18 H 3.491959 1.753616 0.000000 19 H 2.365524 1.769812 1.769812 0.000000 Stoichiometry C9H9N Framework group C2V[C2(HCCNC),SGV(C6H4),X(H4)] Deg. of freedom 17 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.528295 0.526663 2 6 0 0.000000 1.232617 -0.236206 3 6 0 -0.000000 1.204977 -1.628514 4 6 0 -0.000000 0.000000 -2.320235 5 6 0 -0.000000 -1.204977 -1.628514 6 6 0 -0.000000 -1.232617 -0.236206 7 6 0 0.000000 0.000000 0.435108 8 7 0 0.000000 0.000000 1.824190 9 6 0 0.000000 0.000000 2.993902 10 6 0 -0.000000 -2.528295 0.526663 11 1 0 0.876808 -2.607797 1.174433 12 1 0 -0.876808 -2.607797 1.174433 13 1 0 -0.000000 -3.377539 -0.156334 14 1 0 -0.000000 -2.141700 -2.173363 15 1 0 -0.000000 0.000000 -3.403632 16 1 0 0.000000 2.141700 -2.173363 17 1 0 -0.876808 2.607797 1.174433 18 1 0 0.876808 2.607797 1.174433 19 1 0 0.000000 3.377539 -0.156334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7579605 1.5670769 0.8370255 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 N,7,B7,2,A6,3,D5,0 C,8,B8,2,A7,3,D6,0 C,6,B9,7,A8,2,D7,0 H,10,B10,6,A9,7,D8,0 H,10,B11,6,A10,7,D9,0 H,10,B12,6,A11,7,D10,0 H,5,B13,6,A12,7,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,4,A14,5,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.50357926 B2=1.39258233 B3=1.38940536 B4=1.38940536 B5=1.39258233 B6=1.40356945 B7=1.389082 B8=1.169712 B9=1.50357926 B10=1.09303221 B11=1.09303221 B12=1.08981643 B13=1.08365612 B14=1.083397 B15=1.08365612 B16=1.09303221 B17=1.09303221 B18=1.08981643 A1=121.6259985 A2=120.9954048 A3=120.28376073 A4=120.9954048 A5=117.43653189 A6=118.57381706 A7=149.11033281 A8=120.93746961 A9=111.30689699 A10=111.30689699 A11=110.70362383 A12=119.04731176 A13=119.85811964 A14=119.95728344 A15=111.30689699 A16=111.30689699 A17=110.70362383 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=-59.43280965 D9=59.43280965 D10=180. D11=180. D12=180. D13=180. D14=120.56719035 D15=-120.56719035 D16=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H9N1\ESSELMAN\15-Jan- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H9N 2,6-dimethylphenyl isoc yanide C2v\\0,1\C,0.,-0.0000000019,0.\C,0.,-0.000000006,1.50357926\C,1 .1857686485,-0.0000000069,2.2338109011\C,1.1704772505,-0.0000000107,3. 6231321079\C,-0.0369663098,-0.0000000136,4.3105383133\C,-1.2507823644, -0.0000000128,3.6279431749\C,-1.2038820582,-0.000000009,2.2251575287\N ,-2.4008944725,-0.0000000081,1.5203809095\C,-3.4088693689,-0.000000007 4,0.9269057449\C,-2.5655551235,-0.0000000159,4.3574109144\H,-3.1640946 518,0.8768081165,4.0972622208\H,-3.1640946503,-0.876808148,4.097262216 \H,-2.4078767121,-0.0000000187,5.435760283\H,-0.042718148,-0.000000016 6,5.3941791651\H,2.1040719976,-0.0000000114,4.17281375\H,2.1305447105, -0.0000000047,1.703048457\H,-0.5178654125,-0.8768081336,-0.3971678809\ H,-0.517865414,0.876808131,-0.3971678762\H,1.0194379039,0.,-0.38528716 89\\Version=ES64L-G16RevC.01\State=1-A1\HF=-403.2115914\RMSD=6.307e-09 \RMSF=1.808e-05\Dipole=1.2000843,0.,0.7065853\Quadrupole=-2.8575174,-0 .5886338,3.4461512,0.,-5.6807802,0.\PG=C02V [C2(H1C1C1N1C1),SGV(C6H4), X(H4)]\\@ The archive entry for this job was punched. GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 2 minutes 50.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 50.9 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 15 07:16:39 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199492/Gau-1668864.chk" --------------------------------------- C9H9N 2,6-dimethylphenyl isocyanide C2v --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,-0.0000000019,0. C,0,0.,-0.000000006,1.50357926 C,0,1.1857686485,-0.0000000069,2.2338109011 C,0,1.1704772505,-0.0000000107,3.6231321079 C,0,-0.0369663098,-0.0000000136,4.3105383133 C,0,-1.2507823644,-0.0000000128,3.6279431749 C,0,-1.2038820582,-0.000000009,2.2251575287 N,0,-2.4008944725,-0.0000000081,1.5203809095 C,0,-3.4088693689,-0.0000000074,0.9269057449 C,0,-2.5655551235,-0.0000000159,4.3574109144 H,0,-3.1640946518,0.8768081165,4.0972622208 H,0,-3.1640946503,-0.876808148,4.097262216 H,0,-2.4078767121,-0.0000000187,5.435760283 H,0,-0.042718148,-0.0000000166,5.3941791651 H,0,2.1040719976,-0.0000000114,4.17281375 H,0,2.1305447105,-0.0000000047,1.703048457 H,0,-0.5178654125,-0.8768081336,-0.3971678809 H,0,-0.517865414,0.876808131,-0.3971678762 H,0,1.0194379039,0.,-0.3852871689 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5036 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.093 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.093 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0898 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3926 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4036 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0837 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0834 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3926 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0837 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4036 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.5036 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3891 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.1697 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.093 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.093 calculate D2E/DX2 analytically ! ! R19 R(10,13) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 111.3069 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.3069 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.7036 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 106.6775 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 108.3445 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 108.3445 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.626 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.9375 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.4365 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9954 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 119.0473 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 119.9573 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2838 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 119.8581 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 119.8581 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.9954 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 119.9573 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 119.0473 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.4365 calculate D2E/DX2 analytically ! ! A20 A(5,6,10) 121.626 calculate D2E/DX2 analytically ! ! A21 A(7,6,10) 120.9375 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.8524 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.5738 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.5738 calculate D2E/DX2 analytically ! ! A25 A(6,10,11) 111.3069 calculate D2E/DX2 analytically ! ! A26 A(6,10,12) 111.3069 calculate D2E/DX2 analytically ! ! A27 A(6,10,13) 110.7036 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 106.6775 calculate D2E/DX2 analytically ! ! A29 A(11,10,13) 108.3445 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 108.3445 calculate D2E/DX2 analytically ! ! A31 L(7,8,9,11,-1) 180.0 calculate D2E/DX2 analytically ! ! A32 L(7,8,9,11,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 120.5672 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,7) -59.4328 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -120.5672 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,7) 59.4328 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,16) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D17 D(16,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(16,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D21 D(15,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,10) 180.0 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D29 D(10,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D30 D(10,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,10,11) 120.5672 calculate D2E/DX2 analytically ! ! D32 D(5,6,10,12) -120.5672 calculate D2E/DX2 analytically ! ! D33 D(5,6,10,13) 0.0 calculate D2E/DX2 analytically ! ! D34 D(7,6,10,11) -59.4328 calculate D2E/DX2 analytically ! ! D35 D(7,6,10,12) 59.4328 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,13) 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 1.503579 3 6 0 1.185769 -0.000000 2.233811 4 6 0 1.170477 -0.000000 3.623132 5 6 0 -0.036966 -0.000000 4.310538 6 6 0 -1.250782 -0.000000 3.627943 7 6 0 -1.203882 -0.000000 2.225158 8 7 0 -2.400894 -0.000000 1.520381 9 6 0 -3.408869 -0.000000 0.926906 10 6 0 -2.565555 -0.000000 4.357411 11 1 0 -3.164095 0.876808 4.097262 12 1 0 -3.164095 -0.876808 4.097262 13 1 0 -2.407877 -0.000000 5.435760 14 1 0 -0.042718 -0.000000 5.394179 15 1 0 2.104072 -0.000000 4.172814 16 1 0 2.130545 -0.000000 1.703048 17 1 0 -0.517865 -0.876808 -0.397168 18 1 0 -0.517865 0.876808 -0.397168 19 1 0 1.019438 0.000000 -0.385287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503579 0.000000 3 C 2.529023 1.392582 0.000000 4 C 3.807506 2.421264 1.389405 0.000000 5 C 4.310697 2.807202 2.409954 1.389405 0.000000 6 C 3.837503 2.465234 2.807202 2.421264 1.392582 7 C 2.529952 1.403569 2.389666 2.755343 2.389666 8 N 2.841804 2.400953 3.656930 4.144425 3.656930 9 C 3.532640 3.457303 4.776892 5.314137 4.776892 10 C 5.056590 3.837503 4.310697 3.807506 2.529023 11 H 5.250509 4.184194 4.812749 4.447708 3.254721 12 H 5.250509 4.184194 4.812749 4.447708 3.254721 13 H 5.945196 4.610848 4.813187 4.011264 2.624374 14 H 5.394348 3.890834 3.390738 2.146730 1.083656 15 H 4.673274 3.398813 2.145463 1.083397 2.145463 16 H 2.727562 2.139862 1.083656 2.146730 3.390738 17 H 1.093032 2.156343 3.254721 4.447708 4.812749 18 H 1.093032 2.156343 3.254721 4.447708 4.812749 19 H 1.089816 2.146409 2.624374 4.011264 4.813187 6 7 8 9 10 6 C 0.000000 7 C 1.403569 0.000000 8 N 2.400953 1.389082 0.000000 9 C 3.457303 2.558794 1.169712 0.000000 10 C 1.503579 2.529952 2.841804 3.532640 0.000000 11 H 2.156343 2.848860 2.826939 3.298464 1.093032 12 H 2.156343 2.848860 2.826939 3.298464 1.093032 13 H 2.146409 3.428932 3.915386 4.618631 1.089816 14 H 2.139862 3.375056 4.535119 5.593524 2.727562 15 H 3.398813 3.838740 5.227822 6.397534 4.673274 16 H 3.890834 3.375056 4.535119 5.593524 5.394348 17 H 4.184194 2.848860 2.826939 3.298464 5.250509 18 H 4.184194 2.848860 2.826939 3.298464 5.250509 19 H 4.610848 3.428932 3.915386 4.618631 5.945196 11 12 13 14 15 11 H 0.000000 12 H 1.753616 0.000000 13 H 1.769812 1.769812 0.000000 14 H 3.491959 3.491959 2.365524 0.000000 15 H 5.341168 5.341168 4.685372 2.469907 0.000000 16 H 5.876586 5.876586 5.876258 4.283400 2.469907 17 H 5.502509 5.215595 6.193867 5.876586 5.341168 18 H 5.215595 5.502509 6.193867 5.876586 5.341168 19 H 6.193867 6.193867 6.755078 5.876258 4.685372 16 17 18 19 16 H 0.000000 17 H 3.491959 0.000000 18 H 3.491959 1.753616 0.000000 19 H 2.365524 1.769812 1.769812 0.000000 Stoichiometry C9H9N Framework group C2V[C2(HCCNC),SGV(C6H4),X(H4)] Deg. of freedom 17 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.528295 0.526663 2 6 0 0.000000 1.232617 -0.236206 3 6 0 -0.000000 1.204977 -1.628514 4 6 0 -0.000000 0.000000 -2.320235 5 6 0 -0.000000 -1.204977 -1.628514 6 6 0 -0.000000 -1.232617 -0.236206 7 6 0 0.000000 0.000000 0.435108 8 7 0 0.000000 0.000000 1.824190 9 6 0 0.000000 0.000000 2.993902 10 6 0 -0.000000 -2.528295 0.526663 11 1 0 0.876808 -2.607797 1.174433 12 1 0 -0.876808 -2.607797 1.174433 13 1 0 -0.000000 -3.377539 -0.156334 14 1 0 -0.000000 -2.141700 -2.173363 15 1 0 -0.000000 0.000000 -3.403632 16 1 0 0.000000 2.141700 -2.173363 17 1 0 -0.876808 2.607797 1.174433 18 1 0 0.876808 2.607797 1.174433 19 1 0 0.000000 3.377539 -0.156334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7579605 1.5670769 0.8370255 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 57 symmetry adapted cartesian basis functions of B1 symmetry. There are 104 symmetry adapted cartesian basis functions of B2 symmetry. There are 129 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 57 symmetry adapted basis functions of B1 symmetry. There are 98 symmetry adapted basis functions of B2 symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7789307712 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+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= 324 RedAO= T EigKep= 3.16D-06 NBF= 129 40 57 98 NBsUse= 322 1.00D-06 EigRej= 7.89D-07 NBFU= 128 40 57 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199492/Gau-1668864.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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) 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) = -403.211591352 A.U. after 1 cycles NFock= 1 Conv=0.91D-09 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 322 NBasis= 324 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 322 NOA= 35 NOB= 35 NVA= 287 NVB= 287 **** Warning!!: The largest alpha MO coefficient is 0.16725703D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 2.79D-14 2.78D-09 XBig12= 1.87D+02 9.18D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.79D-14 2.78D-09 XBig12= 4.57D+01 1.84D+00. 36 vectors produced by pass 2 Test12= 2.79D-14 2.78D-09 XBig12= 1.41D+00 1.78D-01. 36 vectors produced by pass 3 Test12= 2.79D-14 2.78D-09 XBig12= 1.30D-02 1.86D-02. 36 vectors produced by pass 4 Test12= 2.79D-14 2.78D-09 XBig12= 1.12D-04 1.15D-03. 35 vectors produced by pass 5 Test12= 2.79D-14 2.78D-09 XBig12= 4.28D-07 8.08D-05. 22 vectors produced by pass 6 Test12= 2.79D-14 2.78D-09 XBig12= 8.21D-10 3.24D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 2.78D-09 XBig12= 1.33D-12 1.22D-07. 2 vectors produced by pass 8 Test12= 2.79D-14 2.78D-09 XBig12= 2.53D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 242 with 36 vectors. Isotropic polarizability for W= 0.000000 112.28 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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.35686 -10.24279 -10.21113 -10.20654 -10.20653 Alpha occ. eigenvalues -- -10.19077 -10.18760 -10.18753 -10.17960 -10.17959 Alpha occ. eigenvalues -- -0.97633 -0.88219 -0.80741 -0.79161 -0.73086 Alpha occ. eigenvalues -- -0.70048 -0.66117 -0.60363 -0.57097 -0.50681 Alpha occ. eigenvalues -- -0.49430 -0.45671 -0.44441 -0.42874 -0.42764 Alpha occ. eigenvalues -- -0.42162 -0.40018 -0.39387 -0.38504 -0.37228 Alpha occ. eigenvalues -- -0.36063 -0.34756 -0.31505 -0.26391 -0.26052 Alpha virt. eigenvalues -- -0.05152 -0.02685 -0.00297 0.00293 0.01294 Alpha virt. eigenvalues -- 0.01728 0.03048 0.03574 0.03780 0.03852 Alpha virt. eigenvalues -- 0.05005 0.05896 0.06523 0.07243 0.07486 Alpha virt. eigenvalues -- 0.07667 0.08912 0.10084 0.10175 0.10718 Alpha virt. eigenvalues -- 0.11166 0.12338 0.12683 0.13708 0.14003 Alpha virt. eigenvalues -- 0.14786 0.14979 0.15131 0.16008 0.16257 Alpha virt. eigenvalues -- 0.16529 0.17666 0.18835 0.18907 0.19249 Alpha virt. eigenvalues -- 0.19292 0.20008 0.21468 0.21529 0.22246 Alpha virt. eigenvalues -- 0.22436 0.22760 0.22939 0.23698 0.23707 Alpha virt. eigenvalues -- 0.24809 0.25758 0.26822 0.26938 0.27341 Alpha virt. eigenvalues -- 0.28394 0.29390 0.29738 0.31302 0.32699 Alpha virt. eigenvalues -- 0.33944 0.35248 0.36371 0.38208 0.41432 Alpha virt. eigenvalues -- 0.42198 0.42747 0.44012 0.48169 0.49132 Alpha virt. eigenvalues -- 0.49336 0.50240 0.52061 0.52337 0.52446 Alpha virt. eigenvalues -- 0.52508 0.52650 0.54348 0.56575 0.56591 Alpha virt. eigenvalues -- 0.56823 0.57613 0.58957 0.59368 0.59541 Alpha virt. eigenvalues -- 0.61396 0.62241 0.63585 0.64374 0.64563 Alpha virt. eigenvalues -- 0.65972 0.67402 0.67810 0.67816 0.68381 Alpha virt. eigenvalues -- 0.68554 0.70342 0.70862 0.71213 0.73186 Alpha virt. eigenvalues -- 0.73192 0.75546 0.76669 0.77585 0.79192 Alpha virt. eigenvalues -- 0.80189 0.81666 0.82006 0.82215 0.82596 Alpha virt. eigenvalues -- 0.83387 0.83841 0.84528 0.87208 0.88897 Alpha virt. eigenvalues -- 0.90589 0.92760 0.94085 0.97924 0.98584 Alpha virt. eigenvalues -- 0.99503 1.01122 1.01135 1.03552 1.05685 Alpha virt. eigenvalues -- 1.06776 1.08461 1.12515 1.13686 1.14143 Alpha virt. eigenvalues -- 1.15579 1.17052 1.20698 1.22255 1.22883 Alpha virt. eigenvalues -- 1.23315 1.25248 1.25305 1.28425 1.30056 Alpha virt. eigenvalues -- 1.31566 1.31604 1.33149 1.34759 1.35342 Alpha virt. eigenvalues -- 1.35792 1.40566 1.40583 1.40805 1.41622 Alpha virt. eigenvalues -- 1.43685 1.45383 1.46871 1.50914 1.55197 Alpha virt. eigenvalues -- 1.57154 1.58828 1.62620 1.63518 1.66191 Alpha virt. eigenvalues -- 1.67280 1.72008 1.74389 1.76202 1.79772 Alpha virt. eigenvalues -- 1.80592 1.86521 1.88264 1.89251 1.91034 Alpha virt. eigenvalues -- 1.95111 1.98614 2.00889 2.06013 2.17604 Alpha virt. eigenvalues -- 2.18563 2.19063 2.19225 2.22215 2.24780 Alpha virt. eigenvalues -- 2.29490 2.31821 2.32750 2.34022 2.36186 Alpha virt. eigenvalues -- 2.36407 2.45500 2.45831 2.48869 2.59307 Alpha virt. eigenvalues -- 2.61381 2.63162 2.63973 2.65694 2.69309 Alpha virt. eigenvalues -- 2.70453 2.73774 2.75251 2.76502 2.78510 Alpha virt. eigenvalues -- 2.82632 2.84194 2.85480 2.87095 2.89054 Alpha virt. eigenvalues -- 2.90280 2.93123 2.94253 3.04457 3.06443 Alpha virt. eigenvalues -- 3.09074 3.10886 3.14078 3.14468 3.14954 Alpha virt. eigenvalues -- 3.16374 3.22771 3.23997 3.24912 3.27019 Alpha virt. eigenvalues -- 3.27247 3.27652 3.27900 3.29668 3.31522 Alpha virt. eigenvalues -- 3.32603 3.35212 3.38344 3.39427 3.41585 Alpha virt. eigenvalues -- 3.46935 3.47502 3.47507 3.47887 3.51095 Alpha virt. eigenvalues -- 3.53046 3.53685 3.55932 3.57072 3.59577 Alpha virt. eigenvalues -- 3.59969 3.61491 3.62460 3.64695 3.65078 Alpha virt. eigenvalues -- 3.65450 3.72755 3.72883 3.75651 3.81192 Alpha virt. eigenvalues -- 3.81561 3.81679 3.84339 3.85813 3.88102 Alpha virt. eigenvalues -- 3.89528 3.92917 3.99969 4.00409 4.02098 Alpha virt. eigenvalues -- 4.03587 4.10684 4.12370 4.17568 4.20925 Alpha virt. eigenvalues -- 4.20993 4.32869 4.34100 4.36934 4.37882 Alpha virt. eigenvalues -- 4.59115 4.63308 4.69872 4.83527 4.84477 Alpha virt. eigenvalues -- 4.88159 4.94007 5.20208 5.29948 5.31079 Alpha virt. eigenvalues -- 5.39134 5.74331 23.64562 23.92421 23.93456 Alpha virt. eigenvalues -- 24.02284 24.07041 24.13025 24.16230 24.23765 Alpha virt. eigenvalues -- 24.46234 35.70600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.954967 0.130959 -0.285018 -0.026670 0.109693 -0.263845 2 C 0.130959 5.251187 0.134050 -0.058732 0.288166 -0.182133 3 C -0.285018 0.134050 5.911368 0.245906 -0.257810 0.288166 4 C -0.026670 -0.058732 0.245906 5.301147 0.245906 -0.058732 5 C 0.109693 0.288166 -0.257810 0.245906 5.911368 0.134050 6 C -0.263845 -0.182133 0.288166 -0.058732 0.134050 5.251187 7 C -0.148781 0.585317 -0.402396 0.310311 -0.402396 0.585317 8 N -0.050716 -0.069910 0.023693 -0.010226 0.023693 -0.069910 9 C -0.041524 0.045357 0.044225 -0.021028 0.044225 0.045357 10 C -0.110721 -0.263845 0.109693 -0.026670 -0.285018 0.130959 11 H -0.000064 0.004061 0.004790 -0.006139 0.008639 -0.021654 12 H -0.000064 0.004061 0.004790 -0.006139 0.008639 -0.021654 13 H 0.000714 0.000441 -0.005091 0.024585 -0.009827 -0.074137 14 H -0.001680 -0.004854 0.031928 -0.022288 0.357369 -0.049190 15 H 0.001071 0.004352 -0.036600 0.395661 -0.036600 0.004352 16 H 0.015148 -0.049190 0.357369 -0.022288 0.031928 -0.004854 17 H 0.402023 -0.021654 0.008639 -0.006139 0.004790 0.004061 18 H 0.402023 -0.021654 0.008639 -0.006139 0.004790 0.004061 19 H 0.402461 -0.074137 -0.009827 0.024585 -0.005091 0.000441 7 8 9 10 11 12 1 C -0.148781 -0.050716 -0.041524 -0.110721 -0.000064 -0.000064 2 C 0.585317 -0.069910 0.045357 -0.263845 0.004061 0.004061 3 C -0.402396 0.023693 0.044225 0.109693 0.004790 0.004790 4 C 0.310311 -0.010226 -0.021028 -0.026670 -0.006139 -0.006139 5 C -0.402396 0.023693 0.044225 -0.285018 0.008639 0.008639 6 C 0.585317 -0.069910 0.045357 0.130959 -0.021654 -0.021654 7 C 5.567893 0.113491 -0.274172 -0.148781 -0.028372 -0.028372 8 N 0.113491 6.731599 0.343132 -0.050716 0.001194 0.001194 9 C -0.274172 0.343132 6.199115 -0.041524 0.000810 0.000810 10 C -0.148781 -0.050716 -0.041524 5.954967 0.402023 0.402023 11 H -0.028372 0.001194 0.000810 0.402023 0.547764 -0.035766 12 H -0.028372 0.001194 0.000810 0.402023 -0.035766 0.547764 13 H 0.024657 -0.000596 0.001114 0.402461 -0.024507 -0.024507 14 H 0.002707 -0.000138 -0.000068 0.015148 0.000205 0.000205 15 H 0.005501 0.000497 0.000127 0.001071 0.000015 0.000015 16 H 0.002707 -0.000138 -0.000068 -0.001680 -0.000002 -0.000002 17 H -0.028372 0.001194 0.000810 -0.000064 0.000008 -0.000023 18 H -0.028372 0.001194 0.000810 -0.000064 -0.000023 0.000008 19 H 0.024657 -0.000596 0.001114 0.000714 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000714 -0.001680 0.001071 0.015148 0.402023 0.402023 2 C 0.000441 -0.004854 0.004352 -0.049190 -0.021654 -0.021654 3 C -0.005091 0.031928 -0.036600 0.357369 0.008639 0.008639 4 C 0.024585 -0.022288 0.395661 -0.022288 -0.006139 -0.006139 5 C -0.009827 0.357369 -0.036600 0.031928 0.004790 0.004790 6 C -0.074137 -0.049190 0.004352 -0.004854 0.004061 0.004061 7 C 0.024657 0.002707 0.005501 0.002707 -0.028372 -0.028372 8 N -0.000596 -0.000138 0.000497 -0.000138 0.001194 0.001194 9 C 0.001114 -0.000068 0.000127 -0.000068 0.000810 0.000810 10 C 0.402461 0.015148 0.001071 -0.001680 -0.000064 -0.000064 11 H -0.024507 0.000205 0.000015 -0.000002 0.000008 -0.000023 12 H -0.024507 0.000205 0.000015 -0.000002 -0.000023 0.000008 13 H 0.562591 0.004213 -0.000073 -0.000000 0.000000 0.000000 14 H 0.004213 0.588091 -0.005738 -0.000528 -0.000002 -0.000002 15 H -0.000073 -0.005738 0.582678 -0.005738 0.000015 0.000015 16 H -0.000000 -0.000528 -0.005738 0.588091 0.000205 0.000205 17 H 0.000000 -0.000002 0.000015 0.000205 0.547764 -0.035766 18 H 0.000000 -0.000002 0.000015 0.000205 -0.035766 0.547764 19 H -0.000001 -0.000000 -0.000073 0.004213 -0.024507 -0.024507 19 1 C 0.402461 2 C -0.074137 3 C -0.009827 4 C 0.024585 5 C -0.005091 6 C 0.000441 7 C 0.024657 8 N -0.000596 9 C 0.001114 10 C 0.000714 11 H 0.000000 12 H 0.000000 13 H -0.000001 14 H -0.000000 15 H -0.000073 16 H 0.004213 17 H -0.024507 18 H -0.024507 19 H 0.562591 Mulliken charges: 1 1 C -0.489977 2 C 0.298158 3 C -0.176515 4 C -0.276912 5 C -0.176515 6 C 0.298158 7 C 0.267458 8 N 0.012065 9 C -0.348625 10 C -0.489977 11 H 0.147017 12 H 0.147017 13 H 0.117960 14 H 0.084621 15 H 0.089452 16 H 0.084621 17 H 0.147017 18 H 0.147017 19 H 0.117960 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077983 2 C 0.298158 3 C -0.091894 4 C -0.187460 5 C -0.091894 6 C 0.298158 7 C 0.267458 8 N 0.012065 9 C -0.348625 10 C -0.077983 APT charges: 1 1 C 0.057912 2 C 0.073117 3 C -0.107094 4 C 0.019929 5 C -0.107094 6 C 0.073117 7 C 0.213614 8 N -0.444010 9 C 0.075203 10 C 0.057912 11 H -0.001883 12 H -0.001883 13 H -0.000901 14 H 0.031851 15 H 0.033026 16 H 0.031851 17 H -0.001883 18 H -0.001883 19 H -0.000901 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053245 2 C 0.073117 3 C -0.075243 4 C 0.052955 5 C -0.075243 6 C 0.073117 7 C 0.213614 8 N -0.444010 9 C 0.075203 10 C 0.053245 Electronic spatial extent (au): = 1377.6249 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.5398 Tot= 3.5398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9727 YY= -52.0470 ZZ= -69.5232 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7917 YY= 9.1340 ZZ= -8.3422 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -73.2422 XYY= 0.0000 XXY= 0.0000 XXZ= 3.9722 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.7648 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -84.2484 YYYY= -866.9881 ZZZZ= -1149.4987 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.4218 XXZZ= -187.9146 YYZZ= -300.6962 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.727789307712D+02 E-N=-1.880719904520D+03 KE= 4.014572548572D+02 Symmetry A1 KE= 2.692546716363D+02 Symmetry A2 KE= 4.274343295235D+00 Symmetry B1 KE= 9.281077736557D+00 Symmetry B2 KE= 1.186471621892D+02 Exact polarizability: 67.639 -0.000 124.604 -0.000 0.000 144.591 Approx polarizability: 107.440 0.000 185.122 0.000 0.000 233.423 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 --- -4.4399 -2.9610 -0.0025 -0.0001 0.0010 0.6082 Low frequencies --- 108.2724 123.6559 126.6117 Diagonal vibrational polarizability: 12.4622532 7.0253235 2.1216412 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 B1 A2 B1 Frequencies -- 108.2724 123.6556 126.6116 Red. masses -- 4.2149 1.0313 1.0254 Frc consts -- 0.0291 0.0093 0.0097 IR Inten -- 3.5788 0.0000 0.3340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.06 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 3 6 0.07 -0.00 0.00 -0.02 0.00 0.00 -0.01 -0.00 0.00 4 6 0.18 0.00 -0.00 0.00 0.00 0.00 -0.03 0.00 -0.00 5 6 0.07 0.00 -0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 6 6 -0.06 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 7 6 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 8 7 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 9 6 0.34 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 10 6 -0.24 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.30 -0.10 0.06 -0.25 0.15 0.32 -0.22 0.17 0.31 12 1 -0.30 0.10 -0.06 -0.25 -0.15 -0.32 -0.22 -0.17 -0.31 13 1 -0.30 -0.00 -0.00 0.36 -0.00 -0.00 0.40 -0.00 -0.00 14 1 0.09 0.00 -0.00 0.04 0.00 -0.00 -0.01 0.00 -0.00 15 1 0.31 0.00 -0.00 0.00 0.00 0.00 -0.04 0.00 -0.00 16 1 0.09 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 17 1 -0.30 -0.10 -0.06 0.25 -0.15 0.32 -0.22 0.17 -0.31 18 1 -0.30 0.10 0.06 0.25 0.15 -0.32 -0.22 -0.17 0.31 19 1 -0.30 -0.00 0.00 -0.36 -0.00 0.00 0.40 -0.00 0.00 4 5 6 B2 B1 A2 Frequencies -- 136.4636 200.4327 228.2920 Red. masses -- 7.3304 4.4624 2.9110 Frc consts -- 0.0804 0.1056 0.0894 IR Inten -- 4.2007 0.3886 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.16 -0.15 -0.00 0.00 -0.12 -0.00 0.00 2 6 0.00 -0.08 0.06 0.14 0.00 -0.00 0.09 -0.00 -0.00 3 6 0.00 0.00 0.07 -0.02 0.00 -0.00 0.25 0.00 -0.00 4 6 -0.00 0.04 0.00 -0.09 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.07 -0.02 -0.00 0.00 -0.25 -0.00 -0.00 6 6 -0.00 -0.08 -0.06 0.14 -0.00 0.00 -0.09 0.00 -0.00 7 6 -0.00 -0.12 0.00 0.30 -0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 -0.07 -0.00 0.24 0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.66 -0.00 -0.25 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.14 -0.16 -0.15 -0.00 -0.00 0.12 0.00 0.00 11 1 0.00 -0.19 -0.17 -0.22 -0.21 0.07 0.13 0.20 0.01 12 1 -0.00 -0.19 -0.17 -0.22 0.21 -0.07 0.13 -0.20 -0.01 13 1 -0.00 -0.09 -0.23 -0.31 -0.00 -0.00 0.33 -0.00 0.00 14 1 -0.00 0.04 -0.12 -0.18 -0.00 0.00 -0.44 -0.00 -0.00 15 1 -0.00 0.10 0.00 -0.25 -0.00 0.00 0.00 0.00 -0.00 16 1 0.00 0.04 0.12 -0.18 0.00 -0.00 0.44 0.00 -0.00 17 1 0.00 -0.19 0.17 -0.22 -0.21 -0.07 -0.13 -0.20 0.01 18 1 -0.00 -0.19 0.17 -0.22 0.21 0.07 -0.13 0.20 -0.01 19 1 0.00 -0.09 0.23 -0.31 0.00 0.00 -0.33 -0.00 0.00 7 8 9 A1 B1 B2 Frequencies -- 280.6623 358.0118 368.0878 Red. masses -- 2.7231 5.4225 3.8289 Frc consts -- 0.1264 0.4095 0.3057 IR Inten -- 1.4623 4.1158 0.4305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.19 0.03 -0.00 0.00 0.00 -0.12 0.14 2 6 -0.00 0.01 -0.04 -0.22 0.00 -0.00 0.00 0.02 -0.09 3 6 -0.00 0.02 -0.04 -0.07 -0.00 -0.00 0.00 -0.01 -0.09 4 6 0.00 0.00 -0.03 0.22 -0.00 0.00 -0.00 -0.07 -0.00 5 6 0.00 -0.02 -0.04 -0.07 -0.00 0.00 0.00 -0.01 0.09 6 6 0.00 -0.01 -0.04 -0.22 0.00 0.00 0.00 0.02 0.09 7 6 -0.00 -0.00 -0.09 -0.10 0.00 0.00 0.00 0.07 0.00 8 7 0.00 -0.00 -0.11 0.41 0.00 0.00 -0.00 0.34 -0.00 9 6 0.00 -0.00 -0.11 -0.19 -0.00 0.00 0.00 -0.08 -0.00 10 6 -0.00 0.14 0.19 0.03 -0.00 -0.00 0.00 -0.12 -0.14 11 1 -0.00 0.29 0.22 0.10 0.19 -0.07 0.00 -0.29 -0.16 12 1 0.00 0.29 0.22 0.10 -0.19 0.07 -0.00 -0.29 -0.16 13 1 -0.00 -0.02 0.39 0.16 0.00 -0.00 0.00 0.05 -0.35 14 1 0.00 -0.02 -0.05 0.03 -0.00 0.00 -0.00 -0.04 0.15 15 1 0.00 0.00 -0.03 0.61 -0.00 0.00 -0.00 -0.17 -0.00 16 1 -0.00 0.02 -0.05 0.03 -0.00 -0.00 0.00 -0.04 -0.15 17 1 0.00 -0.29 0.22 0.10 0.19 0.07 0.00 -0.29 0.16 18 1 -0.00 -0.29 0.22 0.10 -0.19 -0.07 -0.00 -0.29 0.16 19 1 0.00 0.02 0.39 0.16 0.00 0.00 0.00 0.05 0.35 10 11 12 A1 B2 A2 Frequencies -- 466.1509 504.4781 521.9898 Red. masses -- 6.3008 4.2547 3.1195 Frc consts -- 0.8067 0.6380 0.5008 IR Inten -- 0.0059 1.3029 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.25 -0.08 0.00 -0.15 -0.16 -0.00 0.00 0.00 2 6 0.00 -0.16 -0.07 0.00 -0.15 -0.01 0.29 0.00 -0.00 3 6 -0.00 -0.09 -0.10 -0.00 0.16 0.03 -0.11 -0.00 -0.00 4 6 -0.00 0.00 -0.24 -0.00 0.22 0.00 0.00 -0.00 0.00 5 6 0.00 0.09 -0.10 0.00 0.16 -0.03 0.11 -0.00 0.00 6 6 -0.00 0.16 -0.07 -0.00 -0.15 0.01 -0.29 0.00 0.00 7 6 -0.00 -0.00 0.15 -0.00 -0.12 0.00 0.00 0.00 0.00 8 7 0.00 -0.00 0.27 0.00 0.18 0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 0.29 -0.00 -0.03 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.25 -0.08 -0.00 -0.15 0.16 0.00 -0.00 -0.00 11 1 -0.00 0.31 -0.06 -0.00 -0.03 0.18 0.13 0.26 -0.14 12 1 0.00 0.31 -0.06 0.00 -0.03 0.18 0.13 -0.26 0.14 13 1 -0.00 0.18 0.01 0.00 -0.26 0.30 0.17 0.00 -0.00 14 1 0.00 0.01 0.04 0.00 0.25 -0.20 0.41 -0.00 0.00 15 1 -0.00 0.00 -0.24 -0.00 0.22 0.00 0.00 -0.00 0.00 16 1 -0.00 -0.01 0.04 -0.00 0.25 0.20 -0.41 -0.00 -0.00 17 1 0.00 -0.31 -0.06 -0.00 -0.03 -0.18 -0.13 -0.26 -0.14 18 1 -0.00 -0.31 -0.06 0.00 -0.03 -0.18 -0.13 0.26 0.14 19 1 -0.00 -0.18 0.01 -0.00 -0.26 -0.30 -0.17 0.00 0.00 13 14 15 B1 B2 A1 Frequencies -- 559.5569 580.1356 644.1222 Red. masses -- 3.9400 5.6944 4.7659 Frc consts -- 0.7268 1.1292 1.1650 IR Inten -- 0.1006 0.1069 0.3226 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.00 0.09 0.06 -0.00 0.22 0.13 2 6 -0.00 0.00 -0.00 0.00 -0.06 0.21 0.00 0.12 -0.07 3 6 -0.20 0.00 -0.00 -0.00 -0.18 0.24 0.00 0.05 -0.17 4 6 0.25 0.00 0.00 0.00 -0.05 0.00 -0.00 -0.00 -0.20 5 6 -0.20 0.00 0.00 -0.00 -0.18 -0.24 0.00 -0.05 -0.17 6 6 -0.00 -0.00 0.00 -0.00 -0.06 -0.21 0.00 -0.12 -0.07 7 6 0.29 -0.00 -0.00 0.00 -0.07 -0.00 -0.00 0.00 -0.01 8 7 -0.17 -0.00 0.00 -0.00 0.32 0.00 0.00 -0.00 0.16 9 6 0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.19 10 6 0.01 -0.00 0.00 0.00 0.09 -0.06 0.00 -0.22 0.13 11 1 0.03 0.05 -0.02 -0.01 0.25 -0.03 -0.00 -0.11 0.15 12 1 0.03 -0.05 0.02 0.01 0.25 -0.03 0.00 -0.11 0.15 13 1 0.07 -0.00 0.00 0.00 -0.07 0.15 -0.00 -0.34 0.28 14 1 -0.46 0.00 0.00 -0.00 -0.17 -0.26 0.00 -0.02 -0.22 15 1 0.54 -0.00 0.00 0.00 0.28 0.00 -0.00 0.00 -0.21 16 1 -0.46 0.00 -0.00 -0.00 -0.17 0.26 0.00 0.02 -0.22 17 1 0.03 0.05 0.02 -0.01 0.25 0.03 0.00 0.11 0.15 18 1 0.03 -0.05 -0.02 0.01 0.25 0.03 -0.00 0.11 0.15 19 1 0.07 -0.00 0.00 0.00 -0.07 -0.15 -0.00 0.34 0.28 16 17 18 B1 B1 A1 Frequencies -- 752.9110 782.8924 813.5625 Red. masses -- 4.0417 1.2152 5.3600 Frc consts -- 1.3499 0.4388 2.0903 IR Inten -- 6.1478 43.4232 2.2259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.08 -0.10 2 6 -0.21 -0.00 0.00 0.04 0.00 -0.00 -0.00 0.09 -0.12 3 6 0.12 -0.00 -0.00 -0.07 0.00 -0.00 0.00 0.23 -0.06 4 6 -0.15 0.00 -0.00 -0.08 -0.00 0.00 0.00 -0.00 0.38 5 6 0.12 0.00 0.00 -0.07 -0.00 0.00 0.00 -0.23 -0.06 6 6 -0.21 0.00 0.00 0.04 -0.00 -0.00 -0.00 -0.09 -0.12 7 6 0.35 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.11 8 7 -0.06 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.12 9 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.16 10 6 -0.04 -0.00 0.00 0.01 0.00 -0.00 0.00 0.08 -0.10 11 1 0.09 0.24 -0.14 -0.04 -0.09 0.05 -0.01 0.22 -0.07 12 1 0.09 -0.24 0.14 -0.04 0.09 -0.05 0.01 0.22 -0.07 13 1 0.12 -0.00 0.00 -0.07 -0.00 0.00 0.00 -0.05 0.07 14 1 0.41 -0.00 0.00 0.50 0.00 -0.00 -0.00 -0.08 -0.32 15 1 -0.04 0.00 -0.00 0.65 -0.00 0.00 -0.00 -0.00 0.39 16 1 0.41 -0.00 0.00 0.50 0.00 -0.00 -0.00 0.08 -0.32 17 1 0.09 0.24 0.14 -0.04 -0.09 -0.05 0.01 -0.22 -0.07 18 1 0.09 -0.24 -0.14 -0.04 0.09 0.05 -0.01 -0.22 -0.07 19 1 0.12 -0.00 0.00 -0.07 -0.00 -0.00 0.00 0.05 0.07 19 20 21 A2 B2 B1 Frequencies -- 907.0757 932.0119 982.8573 Red. masses -- 1.3062 2.6988 1.3243 Frc consts -- 0.6332 1.3812 0.7537 IR Inten -- 0.0000 5.6374 0.4135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.00 -0.09 -0.13 -0.01 0.00 0.00 2 6 -0.01 -0.00 0.00 0.00 0.12 0.00 0.01 -0.00 -0.00 3 6 0.11 -0.00 -0.00 0.00 -0.07 0.14 0.08 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 0.03 0.00 -0.13 0.00 0.00 5 6 -0.11 0.00 0.00 -0.00 -0.07 -0.14 0.08 -0.00 0.00 6 6 0.01 -0.00 0.00 0.00 0.12 -0.00 0.01 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.17 0.00 -0.02 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.02 0.00 0.00 -0.00 -0.09 0.13 -0.01 0.00 -0.00 11 1 -0.04 -0.10 0.07 0.03 -0.36 0.05 0.01 0.03 -0.03 12 1 -0.04 0.10 -0.07 -0.03 -0.36 0.05 0.01 -0.03 0.03 13 1 -0.07 -0.00 0.00 0.00 0.12 -0.15 0.03 -0.00 0.00 14 1 0.67 0.00 0.00 0.00 -0.08 -0.13 -0.45 -0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.42 0.00 0.74 -0.00 0.00 16 1 -0.67 -0.00 0.00 -0.00 -0.08 0.13 -0.45 0.00 -0.00 17 1 0.04 0.10 0.07 0.03 -0.36 -0.05 0.01 0.03 0.03 18 1 0.04 -0.10 -0.07 -0.03 -0.36 -0.05 0.01 -0.03 -0.03 19 1 0.07 0.00 0.00 0.00 0.12 0.15 0.03 -0.00 -0.00 22 23 24 A1 B2 B1 Frequencies -- 1012.2522 1060.8859 1063.9333 Red. masses -- 1.5820 1.7968 1.5519 Frc consts -- 0.9550 1.1915 1.0350 IR Inten -- 1.5258 0.0012 2.9388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.08 -0.00 -0.12 0.06 0.11 -0.00 0.00 2 6 -0.00 -0.02 0.02 0.00 0.07 0.04 -0.10 0.00 0.00 3 6 0.00 0.11 -0.05 -0.00 -0.01 -0.02 0.03 -0.00 -0.00 4 6 0.00 0.00 -0.04 0.00 -0.01 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.11 -0.05 -0.00 -0.01 0.02 0.03 0.00 0.00 6 6 0.00 0.02 0.02 0.00 0.07 -0.04 -0.10 0.00 -0.00 7 6 0.00 0.00 -0.02 -0.00 0.15 0.00 0.04 0.00 -0.00 8 7 -0.00 0.00 0.01 0.00 -0.02 -0.00 -0.01 -0.00 0.00 9 6 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 0.06 0.08 -0.00 -0.12 -0.06 0.11 -0.00 -0.00 11 1 0.05 -0.31 -0.03 -0.06 0.22 0.07 -0.13 -0.34 0.27 12 1 -0.05 -0.31 -0.03 0.06 0.22 0.07 -0.13 0.34 -0.27 13 1 0.00 0.38 -0.33 0.00 -0.45 0.36 -0.24 -0.00 0.00 14 1 0.00 -0.14 -0.01 0.00 -0.07 0.14 -0.12 -0.00 0.00 15 1 -0.00 0.00 -0.04 0.00 0.02 -0.00 -0.02 0.00 0.00 16 1 -0.00 0.14 -0.01 0.00 -0.07 -0.14 -0.12 -0.00 -0.00 17 1 -0.05 0.31 -0.03 -0.06 0.22 -0.07 -0.13 -0.34 -0.27 18 1 0.05 0.31 -0.03 0.06 0.22 -0.07 -0.13 0.34 0.27 19 1 -0.00 -0.38 -0.33 0.00 -0.45 -0.36 -0.24 -0.00 -0.00 25 26 27 A2 A1 B2 Frequencies -- 1064.9978 1109.6607 1193.7615 Red. masses -- 1.5130 1.9272 1.2322 Frc consts -- 1.0111 1.3982 1.0346 IR Inten -- 0.0000 8.5986 1.5301 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.00 0.00 0.02 -0.06 0.00 0.02 0.01 2 6 -0.10 -0.00 -0.00 -0.00 -0.01 0.04 -0.00 -0.04 -0.03 3 6 0.03 -0.00 0.00 -0.00 0.16 0.02 -0.00 -0.04 -0.04 4 6 -0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.09 0.00 5 6 -0.03 0.00 -0.00 -0.00 -0.16 0.02 -0.00 -0.04 0.04 6 6 0.10 -0.00 0.00 -0.00 0.01 0.04 -0.00 -0.04 0.03 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.09 0.00 -0.02 0.00 8 7 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 0.00 -0.00 10 6 -0.11 0.00 0.00 0.00 -0.02 -0.06 0.00 0.02 -0.01 11 1 0.13 0.34 -0.26 -0.03 0.14 0.01 -0.00 0.03 -0.01 12 1 0.13 -0.34 0.26 0.03 0.14 0.01 0.00 0.03 -0.01 13 1 0.24 0.00 -0.00 -0.00 -0.17 0.14 -0.00 0.02 -0.02 14 1 0.15 0.00 -0.00 0.00 -0.41 0.44 0.00 -0.21 0.32 15 1 0.00 0.00 0.00 -0.00 0.00 -0.12 -0.00 0.82 0.00 16 1 -0.15 0.00 0.00 -0.00 0.41 0.44 0.00 -0.21 -0.32 17 1 -0.13 -0.34 -0.26 0.03 -0.14 0.01 -0.00 0.03 0.01 18 1 -0.13 0.34 0.26 -0.03 -0.14 0.01 0.00 0.03 0.01 19 1 -0.24 0.00 0.00 -0.00 0.17 0.14 -0.00 0.02 0.02 28 29 30 A1 A1 B2 Frequencies -- 1197.0229 1279.5732 1286.8197 Red. masses -- 4.1638 3.5010 1.6712 Frc consts -- 3.5152 3.3773 1.6305 IR Inten -- 5.2467 0.4194 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.08 -0.06 -0.00 -0.01 -0.05 2 6 -0.00 -0.12 0.01 -0.00 0.25 0.16 0.00 0.04 0.13 3 6 -0.00 0.05 -0.14 -0.00 0.03 0.02 0.00 0.06 0.00 4 6 0.00 -0.00 0.11 0.00 -0.00 -0.15 -0.00 -0.00 -0.00 5 6 -0.00 -0.05 -0.14 -0.00 -0.03 0.02 0.00 0.06 -0.00 6 6 0.00 0.12 0.01 -0.00 -0.25 0.16 0.00 0.04 -0.13 7 6 0.00 0.00 0.42 0.00 -0.00 0.08 -0.00 -0.09 0.00 8 7 -0.00 0.00 -0.07 -0.00 -0.00 -0.01 -0.00 0.02 -0.00 9 6 -0.00 -0.00 -0.15 -0.00 0.00 -0.03 0.00 -0.00 -0.00 10 6 0.00 -0.03 0.00 0.00 0.08 -0.06 -0.00 -0.01 0.05 11 1 -0.03 -0.03 0.05 -0.00 0.18 -0.04 0.04 -0.14 -0.03 12 1 0.03 -0.03 0.05 0.00 0.18 -0.04 -0.04 -0.14 -0.03 13 1 -0.00 -0.11 0.11 -0.00 0.16 -0.13 0.00 0.02 -0.00 14 1 0.00 0.18 -0.53 0.00 0.23 -0.46 0.00 -0.26 0.55 15 1 -0.00 -0.00 0.11 0.00 -0.00 -0.16 0.00 -0.31 -0.00 16 1 0.00 -0.18 -0.53 -0.00 -0.23 -0.46 0.00 -0.26 -0.55 17 1 0.03 0.03 0.05 0.00 -0.18 -0.04 0.04 -0.14 0.03 18 1 -0.03 0.03 0.05 -0.00 -0.18 -0.04 -0.04 -0.14 0.03 19 1 -0.00 0.11 0.11 0.00 -0.16 -0.13 -0.00 0.02 0.00 31 32 33 B2 B2 A1 Frequencies -- 1315.5842 1421.0296 1423.2043 Red. masses -- 6.1500 1.2299 1.2457 Frc consts -- 6.2714 1.4633 1.4866 IR Inten -- 4.3636 1.6588 2.1854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.05 -0.00 -0.08 -0.05 0.00 0.08 0.06 2 6 0.00 -0.17 0.24 0.00 0.01 0.00 0.00 -0.02 -0.01 3 6 -0.00 -0.12 -0.22 -0.00 0.01 0.01 -0.00 0.00 -0.00 4 6 0.00 0.24 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 5 6 -0.00 -0.12 0.22 -0.00 0.01 -0.01 0.00 -0.00 -0.00 6 6 0.00 -0.17 -0.24 0.00 0.01 -0.00 -0.00 0.02 -0.01 7 6 0.00 0.32 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 8 7 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 10 6 0.00 0.03 0.05 -0.00 -0.08 0.05 -0.00 -0.08 0.06 11 1 0.10 -0.13 -0.12 0.19 0.34 -0.17 0.20 0.33 -0.18 12 1 -0.10 -0.13 -0.12 -0.19 0.34 -0.17 -0.20 0.33 -0.18 13 1 -0.00 0.17 -0.14 0.00 0.20 -0.29 0.00 0.20 -0.28 14 1 -0.00 0.14 -0.24 0.00 -0.01 0.02 0.00 -0.02 0.02 15 1 -0.00 -0.34 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 16 1 -0.00 0.14 0.24 0.00 -0.01 -0.02 0.00 0.02 0.02 17 1 0.10 -0.13 0.12 0.19 0.34 0.17 -0.20 -0.33 -0.18 18 1 -0.10 -0.13 0.12 -0.19 0.34 0.17 0.20 -0.33 -0.18 19 1 0.00 0.17 0.14 0.00 0.20 0.29 -0.00 -0.20 -0.28 34 35 36 A1 B1 A2 Frequencies -- 1452.3097 1482.5788 1483.2139 Red. masses -- 2.0394 1.0421 1.0417 Frc consts -- 2.5344 1.3496 1.3502 IR Inten -- 0.3144 18.4079 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.04 -0.04 -0.00 0.00 0.04 -0.00 -0.00 2 6 -0.00 0.13 -0.10 -0.01 -0.00 0.00 0.01 0.00 0.00 3 6 -0.00 -0.06 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.06 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.13 -0.10 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 7 6 0.00 0.00 0.15 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.06 0.04 -0.04 -0.00 -0.00 -0.04 0.00 0.00 11 1 0.21 -0.16 -0.29 0.03 -0.33 -0.12 0.03 -0.33 -0.12 12 1 -0.21 -0.16 -0.29 0.03 0.33 0.12 0.03 0.33 0.12 13 1 -0.00 -0.06 0.16 0.50 0.00 -0.00 0.50 -0.00 0.00 14 1 0.00 -0.12 0.31 0.01 -0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.00 0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 -0.00 0.12 0.31 0.01 -0.00 -0.00 -0.00 0.00 0.00 17 1 -0.21 0.16 -0.29 0.03 -0.33 0.12 -0.03 0.33 -0.12 18 1 0.21 0.16 -0.29 0.03 0.33 -0.12 -0.03 -0.33 0.12 19 1 0.00 0.06 0.16 0.50 0.00 0.00 -0.50 -0.00 -0.00 37 38 39 B2 A1 B2 Frequencies -- 1486.2421 1508.0207 1514.0495 Red. masses -- 1.1966 1.3427 1.9557 Frc consts -- 1.5573 1.7990 2.6414 IR Inten -- 1.0488 21.8570 17.4301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.00 0.01 -0.01 -0.00 -0.04 -0.01 2 6 0.00 -0.03 -0.02 -0.00 0.07 -0.05 0.00 0.06 0.11 3 6 -0.00 -0.01 0.04 -0.00 -0.05 -0.04 0.00 0.02 -0.11 4 6 0.00 0.08 -0.00 0.00 0.00 0.05 -0.00 -0.14 0.00 5 6 -0.00 -0.01 -0.04 -0.00 0.05 -0.04 0.00 0.02 0.11 6 6 -0.00 -0.03 0.02 0.00 -0.07 -0.05 0.00 0.06 -0.11 7 6 0.00 0.04 -0.00 0.00 0.00 0.07 -0.00 -0.09 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 10 6 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.04 0.01 11 1 -0.22 0.12 0.30 -0.21 0.07 0.30 -0.17 0.02 0.25 12 1 0.22 0.12 0.30 0.21 0.07 0.30 0.17 0.02 0.25 13 1 0.00 0.19 -0.26 -0.00 0.23 -0.29 -0.00 0.13 -0.19 14 1 0.00 -0.12 0.13 0.00 -0.11 0.24 -0.00 0.22 -0.20 15 1 0.00 -0.29 -0.00 0.00 0.00 0.06 0.00 0.50 0.00 16 1 0.00 -0.12 -0.13 0.00 0.11 0.24 -0.00 0.22 0.20 17 1 -0.22 0.12 -0.30 0.21 -0.07 0.30 -0.17 0.02 -0.25 18 1 0.22 0.12 -0.30 -0.21 -0.07 0.30 0.17 0.02 -0.25 19 1 -0.00 0.19 0.26 0.00 -0.23 -0.29 -0.00 0.13 0.19 40 41 42 B2 A1 A1 Frequencies -- 1623.4690 1629.7606 2181.4163 Red. masses -- 6.9338 5.1322 12.9884 Frc consts -- 10.7674 8.0316 36.4152 IR Inten -- 4.5803 1.0505 139.6155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.01 0.02 -0.00 -0.00 0.00 2 6 -0.00 0.26 -0.04 -0.00 -0.01 -0.27 0.00 0.01 -0.02 3 6 -0.00 -0.23 -0.11 0.00 0.11 0.29 0.00 0.00 0.01 4 6 -0.00 0.39 -0.00 0.00 -0.00 -0.16 -0.00 0.00 -0.00 5 6 -0.00 -0.23 0.11 -0.00 -0.11 0.29 0.00 -0.00 0.01 6 6 -0.00 0.26 0.04 0.00 0.01 -0.27 -0.00 -0.01 -0.02 7 6 0.00 -0.35 0.00 0.00 0.00 0.12 -0.00 0.00 -0.10 8 7 -0.00 0.03 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.71 9 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.70 10 6 0.00 -0.03 -0.00 -0.00 -0.01 0.02 -0.00 0.00 0.00 11 1 0.01 0.02 -0.02 -0.08 -0.05 0.13 -0.01 -0.00 0.00 12 1 -0.01 0.02 -0.02 0.08 -0.05 0.13 0.01 -0.00 0.00 13 1 0.00 -0.10 0.08 0.00 0.12 -0.13 -0.00 0.01 -0.00 14 1 0.00 -0.00 -0.30 0.00 0.28 -0.37 -0.00 0.01 -0.00 15 1 -0.00 -0.50 -0.00 0.00 0.00 -0.18 0.00 0.00 -0.01 16 1 0.00 -0.00 0.30 -0.00 -0.28 -0.37 -0.00 -0.01 -0.00 17 1 0.01 0.02 0.02 0.08 0.05 0.13 0.01 0.00 0.00 18 1 -0.01 0.02 0.02 -0.08 0.05 0.13 -0.01 0.00 0.00 19 1 0.00 -0.10 -0.08 -0.00 -0.12 -0.13 0.00 -0.01 -0.00 43 44 45 B2 A1 A2 Frequencies -- 3030.5465 3030.9660 3077.2338 Red. masses -- 1.0369 1.0369 1.0999 Frc consts -- 5.6110 5.6127 6.1365 IR Inten -- 24.0801 4.9073 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.03 -0.00 -0.02 -0.03 0.06 0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 0.02 -0.03 0.00 0.02 -0.03 -0.06 -0.00 -0.00 11 1 0.37 -0.03 0.26 0.37 -0.03 0.26 0.39 -0.03 0.30 12 1 -0.37 -0.03 0.26 -0.37 -0.03 0.26 0.39 0.03 -0.30 13 1 -0.00 -0.24 -0.20 -0.00 -0.24 -0.20 -0.01 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 17 1 0.37 -0.03 -0.26 -0.37 0.03 0.26 -0.39 0.03 0.30 18 1 -0.37 -0.03 -0.26 0.37 0.03 0.26 -0.39 -0.03 -0.30 19 1 -0.00 -0.24 0.20 -0.00 0.24 -0.20 0.01 -0.00 0.00 46 47 48 B1 B2 A1 Frequencies -- 3077.3342 3111.9604 3112.2460 Red. masses -- 1.0999 1.1013 1.1011 Frc consts -- 6.1371 6.2835 6.2840 IR Inten -- 16.7486 18.2654 11.3141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.00 -0.00 -0.04 0.05 -0.00 0.04 -0.05 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.06 0.00 0.00 -0.00 -0.04 -0.05 0.00 -0.04 -0.05 11 1 0.39 -0.03 0.30 0.18 -0.02 0.12 0.18 -0.02 0.12 12 1 0.39 0.03 -0.30 -0.18 -0.02 0.12 -0.18 -0.02 0.12 13 1 -0.01 -0.00 -0.00 -0.00 0.49 0.40 -0.00 0.49 0.40 14 1 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 -0.03 -0.01 15 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 16 1 0.00 0.00 -0.00 0.00 -0.03 0.01 0.00 0.03 -0.01 17 1 0.39 -0.03 -0.30 0.18 -0.02 -0.12 -0.18 0.02 0.12 18 1 0.39 0.03 0.30 -0.18 -0.02 -0.12 0.18 0.02 0.12 19 1 -0.01 -0.00 0.00 -0.00 0.49 -0.40 0.00 -0.49 0.40 49 50 51 A1 B2 A1 Frequencies -- 3163.4295 3172.0317 3185.9955 Red. masses -- 1.0862 1.0906 1.0961 Frc consts -- 6.4045 6.4654 6.5551 IR Inten -- 0.0148 14.5589 14.6047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.04 0.02 0.00 -0.05 0.03 0.00 0.04 -0.02 4 6 0.00 0.00 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 5 6 0.00 0.04 0.02 0.00 -0.05 -0.03 -0.00 -0.04 -0.02 6 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.02 -0.02 0.00 0.02 0.02 0.00 0.01 0.01 14 1 0.00 -0.47 -0.28 -0.00 0.61 0.35 -0.00 0.39 0.22 15 1 -0.00 0.00 0.63 -0.00 -0.01 -0.00 -0.00 0.00 0.77 16 1 0.00 0.47 -0.28 -0.00 0.61 -0.35 0.00 -0.39 0.22 17 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.00 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 131.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1026.610767 1151.660906 2156.136547 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08437 0.07521 0.04017 Rotational constants (GHZ): 1.75796 1.56708 0.83703 Zero-point vibrational energy 401525.2 (Joules/Mol) 95.96681 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 155.78 177.91 182.17 196.34 288.38 (Kelvin) 328.46 403.81 515.10 529.60 670.69 725.83 751.03 805.08 834.69 926.75 1083.27 1126.41 1170.53 1305.08 1340.96 1414.11 1456.41 1526.38 1530.76 1532.29 1596.55 1717.56 1722.25 1841.02 1851.45 1892.83 2044.54 2047.67 2089.55 2133.10 2134.01 2138.37 2169.71 2178.38 2335.81 2344.86 3138.57 4360.28 4360.88 4427.45 4427.60 4477.42 4477.83 4551.47 4563.85 4583.94 Zero-point correction= 0.152933 (Hartree/Particle) Thermal correction to Energy= 0.162571 Thermal correction to Enthalpy= 0.163515 Thermal correction to Gibbs Free Energy= 0.119088 Sum of electronic and zero-point Energies= -403.058658 Sum of electronic and thermal Energies= -403.049020 Sum of electronic and thermal Enthalpies= -403.048076 Sum of electronic and thermal Free Energies= -403.092503 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.015 35.617 93.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.525 Rotational 0.889 2.981 27.946 Vibrational 100.238 29.655 25.034 Vibration 1 0.606 1.943 3.300 Vibration 2 0.610 1.929 3.042 Vibration 3 0.611 1.927 2.997 Vibration 4 0.614 1.917 2.853 Vibration 5 0.638 1.839 2.129 Vibration 6 0.651 1.798 1.892 Vibration 7 0.680 1.709 1.530 Vibration 8 0.733 1.559 1.131 Vibration 9 0.741 1.538 1.088 Vibration 10 0.824 1.325 0.748 Vibration 11 0.860 1.240 0.647 Vibration 12 0.877 1.201 0.605 Vibration 13 0.915 1.119 0.525 Vibration 14 0.937 1.074 0.485 Q Log10(Q) Ln(Q) Total Bot 0.167229D-54 -54.776688 -126.127985 Total V=0 0.369385D+16 15.567479 35.845446 Vib (Bot) 0.992126D-68 -68.003433 -156.583691 Vib (Bot) 1 0.189232D+01 0.276995 0.637804 Vib (Bot) 2 0.165121D+01 0.217803 0.501510 Vib (Bot) 3 0.161151D+01 0.207234 0.477173 Vib (Bot) 4 0.149144D+01 0.173605 0.399741 Vib (Bot) 5 0.994659D+00 -0.002326 -0.005356 Vib (Bot) 6 0.863389D+00 -0.063793 -0.146890 Vib (Bot) 7 0.684788D+00 -0.164444 -0.378645 Vib (Bot) 8 0.512644D+00 -0.290184 -0.668174 Vib (Bot) 9 0.495251D+00 -0.305174 -0.702690 Vib (Bot) 10 0.363015D+00 -0.440075 -1.013311 Vib (Bot) 11 0.324491D+00 -0.488798 -1.125498 Vib (Bot) 12 0.308663D+00 -0.510516 -1.175506 Vib (Bot) 13 0.277879D+00 -0.556144 -1.280569 Vib (Bot) 14 0.262630D+00 -0.580655 -1.337008 Vib (V=0) 0.219146D+03 2.340734 5.389740 Vib (V=0) 1 0.245726D+01 0.390452 0.899048 Vib (V=0) 2 0.222526D+01 0.347380 0.799872 Vib (V=0) 3 0.218730D+01 0.339908 0.782667 Vib (V=0) 4 0.207302D+01 0.316603 0.729006 Vib (V=0) 5 0.161326D+01 0.207704 0.478256 Vib (V=0) 6 0.149772D+01 0.175430 0.403943 Vib (V=0) 7 0.134790D+01 0.129658 0.298548 Vib (V=0) 8 0.121610D+01 0.084970 0.195652 Vib (V=0) 9 0.120376D+01 0.080539 0.185448 Vib (V=0) 10 0.111788D+01 0.048397 0.111437 Vib (V=0) 11 0.109607D+01 0.039837 0.091727 Vib (V=0) 12 0.108760D+01 0.036469 0.083973 Vib (V=0) 13 0.107203D+01 0.030206 0.069553 Vib (V=0) 14 0.106478D+01 0.027259 0.062767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.589829D+08 7.770726 17.892758 Rotational 0.285772D+06 5.456019 12.562948 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068554 -0.000000000 -0.000001568 2 6 -0.000000215 0.000000000 -0.000005593 3 6 -0.000000077 0.000000000 -0.000000971 4 6 0.000000570 -0.000000000 0.000000336 5 6 -0.000000887 0.000000000 0.000000403 6 6 -0.000004995 -0.000000000 0.000002525 7 6 -0.000002470 0.000000000 -0.000001455 8 7 0.000006670 -0.000000000 0.000003927 9 6 -0.000000740 0.000000000 -0.000000436 10 6 -0.000034631 0.000000000 -0.000059185 11 1 0.000029227 0.000017032 0.000030026 12 1 0.000029227 -0.000017032 0.000030026 13 1 -0.000019082 0.000000000 -0.000009608 14 1 0.000001602 -0.000000000 0.000000138 15 1 0.000000246 0.000000000 0.000000145 16 1 0.000000898 -0.000000000 0.000001334 17 1 0.000040435 -0.000017032 0.000010989 18 1 0.000040435 0.000017032 0.000010989 19 1 -0.000017659 0.000000000 -0.000012025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068554 RMS 0.000018083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037863 RMS 0.000010214 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 --- 0.00108 0.00112 0.01612 0.01643 0.01678 Eigenvalues --- 0.01965 0.02125 0.02438 0.02467 0.02693 Eigenvalues --- 0.03118 0.03914 0.04740 0.05642 0.05649 Eigenvalues --- 0.05780 0.05790 0.11202 0.12076 0.12199 Eigenvalues --- 0.12399 0.12486 0.14616 0.14628 0.14844 Eigenvalues --- 0.14949 0.19069 0.19101 0.19357 0.19505 Eigenvalues --- 0.20901 0.22199 0.30447 0.30691 0.31336 Eigenvalues --- 0.32980 0.32982 0.33696 0.33743 0.34417 Eigenvalues --- 0.34458 0.35359 0.35600 0.35760 0.36582 Eigenvalues --- 0.42296 0.43837 0.46062 0.46296 0.50495 Eigenvalues --- 1.08624 Angle between quadratic step and forces= 24.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011351 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84135 -0.00001 0.00000 -0.00002 -0.00002 2.84134 R2 2.06553 -0.00001 0.00000 -0.00004 -0.00004 2.06549 R3 2.06553 -0.00001 0.00000 -0.00004 -0.00004 2.06549 R4 2.05945 -0.00001 0.00000 -0.00001 -0.00001 2.05945 R5 2.63160 0.00000 0.00000 0.00000 0.00000 2.63160 R6 2.65236 -0.00001 0.00000 -0.00001 -0.00001 2.65235 R7 2.62560 0.00000 0.00000 0.00000 0.00000 2.62560 R8 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R9 2.62560 0.00000 0.00000 0.00000 0.00000 2.62560 R10 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R11 2.63160 0.00000 0.00000 0.00000 0.00000 2.63160 R12 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R13 2.65236 -0.00001 0.00000 -0.00001 -0.00001 2.65235 R14 2.84135 -0.00001 0.00000 -0.00002 -0.00002 2.84134 R15 2.62498 -0.00001 0.00000 -0.00002 -0.00002 2.62497 R16 2.21044 0.00000 0.00000 0.00000 0.00000 2.21044 R17 2.06553 -0.00001 0.00000 -0.00004 -0.00004 2.06549 R18 2.06553 -0.00001 0.00000 -0.00004 -0.00004 2.06549 R19 2.05945 -0.00001 0.00000 -0.00001 -0.00001 2.05945 A1 1.94267 -0.00001 0.00000 0.00000 0.00000 1.94268 A2 1.94267 -0.00001 0.00000 0.00000 0.00000 1.94268 A3 1.93214 0.00002 0.00000 -0.00000 -0.00000 1.93214 A4 1.86187 0.00004 0.00000 0.00054 0.00054 1.86241 A5 1.89097 -0.00002 0.00000 -0.00027 -0.00027 1.89070 A6 1.89097 -0.00002 0.00000 -0.00027 -0.00027 1.89070 A7 2.12277 0.00001 0.00000 0.00004 0.00004 2.12282 A8 2.11076 -0.00001 0.00000 -0.00004 -0.00004 2.11072 A9 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 A10 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11176 A11 2.07777 0.00000 0.00000 0.00001 0.00001 2.07778 A12 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A13 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A14 2.09192 0.00000 0.00000 -0.00000 -0.00000 2.09192 A15 2.09192 0.00000 0.00000 -0.00000 -0.00000 2.09192 A16 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11176 A17 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A18 2.07777 0.00000 0.00000 0.00001 0.00001 2.07778 A19 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 A20 2.12277 0.00001 0.00000 0.00004 0.00004 2.12282 A21 2.11076 -0.00001 0.00000 -0.00004 -0.00004 2.11072 A22 2.14418 0.00000 0.00000 0.00001 0.00001 2.14419 A23 2.06950 -0.00000 0.00000 -0.00000 -0.00000 2.06950 A24 2.06950 -0.00000 0.00000 -0.00000 -0.00000 2.06950 A25 1.94267 -0.00001 0.00000 0.00000 0.00000 1.94268 A26 1.94267 -0.00001 0.00000 0.00000 0.00000 1.94268 A27 1.93214 0.00002 0.00000 -0.00000 -0.00000 1.93214 A28 1.86187 0.00004 0.00000 0.00054 0.00054 1.86241 A29 1.89097 -0.00002 0.00000 -0.00027 -0.00027 1.89070 A30 1.89097 -0.00002 0.00000 -0.00027 -0.00027 1.89070 A31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 2.10429 -0.00002 0.00000 -0.00034 -0.00034 2.10395 D2 -1.03730 -0.00002 0.00000 -0.00034 -0.00034 -1.03764 D3 -2.10429 0.00002 0.00000 0.00034 0.00034 -2.10395 D4 1.03730 0.00002 0.00000 0.00034 0.00034 1.03764 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 2.10429 -0.00002 0.00000 -0.00034 -0.00034 2.10395 D32 -2.10429 0.00002 0.00000 0.00034 0.00034 -2.10395 D33 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 -1.03730 -0.00002 0.00000 -0.00034 -0.00034 -1.03764 D35 1.03730 0.00002 0.00000 0.00034 0.00034 1.03764 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-5.857274D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5036 -DE/DX = 0.0 ! ! R2 R(1,17) 1.093 -DE/DX = 0.0 ! ! R3 R(1,18) 1.093 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3926 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0837 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3894 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0834 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3926 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0837 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4036 -DE/DX = 0.0 ! ! R14 R(6,10) 1.5036 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3891 -DE/DX = 0.0 ! ! R16 R(8,9) 1.1697 -DE/DX = 0.0 ! ! R17 R(10,11) 1.093 -DE/DX = 0.0 ! ! R18 R(10,12) 1.093 -DE/DX = 0.0 ! ! R19 R(10,13) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.3069 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.3069 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7036 -DE/DX = 0.0 ! ! A4 A(17,1,18) 106.6775 -DE/DX = 0.0 ! ! A5 A(17,1,19) 108.3445 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.3445 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.626 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9375 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.4365 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9954 -DE/DX = 0.0 ! ! A11 A(2,3,16) 119.0473 -DE/DX = 0.0 ! ! A12 A(4,3,16) 119.9573 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2838 -DE/DX = 0.0 ! ! A14 A(3,4,15) 119.8581 -DE/DX = 0.0 ! ! A15 A(5,4,15) 119.8581 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.9954 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.9573 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.0473 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.4365 -DE/DX = 0.0 ! ! A20 A(5,6,10) 121.626 -DE/DX = 0.0 ! ! A21 A(7,6,10) 120.9375 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.8524 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.5738 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.5738 -DE/DX = 0.0 ! ! A25 A(6,10,11) 111.3069 -DE/DX = 0.0 ! ! A26 A(6,10,12) 111.3069 -DE/DX = 0.0 ! ! A27 A(6,10,13) 110.7036 -DE/DX = 0.0 ! ! A28 A(11,10,12) 106.6775 -DE/DX = 0.0 ! ! A29 A(11,10,13) 108.3445 -DE/DX = 0.0 ! ! A30 A(12,10,13) 108.3445 -DE/DX = 0.0 ! ! A31 L(7,8,9,11,-1) 180.0 -DE/DX = 0.0 ! ! A32 L(7,8,9,11,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 120.5672 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -59.4328 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -120.5672 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 59.4328 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,16) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) 180.0 -DE/DX = 0.0 ! ! D17 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(16,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,14) 180.0 -DE/DX = 0.0 ! ! D21 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(15,4,5,14) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(14,5,6,10) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(10,6,7,2) 180.0 -DE/DX = 0.0 ! ! D30 D(10,6,7,8) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,10,11) 120.5672 -DE/DX = 0.0 ! ! D32 D(5,6,10,12) -120.5672 -DE/DX = 0.0 ! ! D33 D(5,6,10,13) 0.0 -DE/DX = 0.0 ! ! D34 D(7,6,10,11) -59.4328 -DE/DX = 0.0 ! ! D35 D(7,6,10,12) 59.4328 -DE/DX = 0.0 ! ! D36 D(7,6,10,13) 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 0.139265D+01 0.353976D+01 0.118074D+02 x 0.120008D+01 0.305031D+01 0.101747D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.706585D+00 0.179596D+01 0.599068D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.112278D+03 0.166379D+02 0.185121D+02 aniso 0.691596D+02 0.102484D+02 0.114029D+02 xx 0.139446D+03 0.206637D+02 0.229915D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.676389D+02 0.100231D+02 0.111522D+02 zx 0.873846D+01 0.129491D+01 0.144078D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.129749D+03 0.192269D+02 0.213928D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.00000000 6 -2.44847664 -0.00000001 1.44161336 6 -2.50070880 -0.00000001 4.07269416 6 -4.77778516 -0.00000002 5.37985729 6 -7.05486153 -0.00000002 4.07269416 6 -7.10709369 -0.00000002 1.44161336 6 -4.77778516 -0.00000002 0.17301364 7 -4.77778516 -0.00000002 -2.45197090 6 -4.77778516 -0.00000002 -4.66240623 6 -9.55557033 -0.00000003 0.00000000 1 -9.70580822 1.65692721 -1.22410832 1 -9.70580821 -1.65692726 -1.22410832 1 -11.16040886 -0.00000003 1.29067673 1 -8.82501180 -0.00000002 5.10230924 1 -4.77778516 -0.00000002 7.42718091 1 -0.73055852 -0.00000001 5.10230924 1 0.15023789 -1.65692724 -1.22410832 1 0.15023789 1.65692723 -1.22410832 1 1.60483853 0.00000000 1.29067673 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.139265D+01 0.353976D+01 0.118074D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.139265D+01 0.353976D+01 0.118074D+02 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 0.112278D+03 0.166379D+02 0.185121D+02 aniso 0.691596D+02 0.102484D+02 0.114029D+02 xx 0.124604D+03 0.184644D+02 0.205445D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.676389D+02 0.100231D+02 0.111522D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.144591D+03 0.214262D+02 0.238398D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H9N1\ESSELMAN\15-Jan- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C9H9N 2,6-dimethylphenyl isocyanide C2v\\0,1\C,0.,-0.0000 000019,0.\C,0.,-0.000000006,1.50357926\C,1.1857686485,-0.0000000069,2. 2338109011\C,1.1704772505,-0.0000000107,3.6231321079\C,-0.0369663098,- 0.0000000136,4.3105383133\C,-1.2507823644,-0.0000000128,3.6279431749\C 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PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 24 minutes 28.5 seconds. Elapsed time: 0 days 0 hours 24 minutes 33.6 seconds. File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 15 07:41:12 2025.