Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146446/Gau-2721250.inp" -scrdir="/scratch/webmo-1704971/146446/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2721251. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C8H9ON acetanilide Cs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 O 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.51865 B2 1.37521 B3 1.41107 B4 1.39991 B5 1.38659 B6 1.39165 B7 1.38993 B8 1.39795 B9 1.07805 B10 1.08369 B11 1.08296 B12 1.08349 B13 1.08558 B14 1.00774 B15 1.21711 B16 1.09097 B17 1.09097 B18 1.09114 A1 114.66224 A2 129.4298 A3 117.11851 A4 120.5876 A5 120.21084 A6 119.14529 A7 119.38046 A8 119.58148 A9 118.77211 A10 120.36604 A11 120.31315 A12 119.74961 A13 114.72951 A14 121.33563 A15 108.46892 A16 108.46892 A17 114.17396 D1 180. D2 -180. D3 -180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 -180. D11 -180. D12 0. D13 -180. D14 121.75039 D15 -121.75039 D16 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5186 estimate D2E/DX2 ! ! R2 R(1,17) 1.091 estimate D2E/DX2 ! ! R3 R(1,18) 1.091 estimate D2E/DX2 ! ! R4 R(1,19) 1.0911 estimate D2E/DX2 ! ! R5 R(2,3) 1.3752 estimate D2E/DX2 ! ! R6 R(2,16) 1.2171 estimate D2E/DX2 ! ! R7 R(3,4) 1.4111 estimate D2E/DX2 ! ! R8 R(3,15) 1.0077 estimate D2E/DX2 ! ! R9 R(4,5) 1.3999 estimate D2E/DX2 ! ! R10 R(4,9) 1.398 estimate D2E/DX2 ! ! R11 R(5,6) 1.3866 estimate D2E/DX2 ! ! R12 R(5,14) 1.0856 estimate D2E/DX2 ! ! R13 R(6,7) 1.3916 estimate D2E/DX2 ! ! R14 R(6,13) 1.0835 estimate D2E/DX2 ! ! R15 R(7,8) 1.3899 estimate D2E/DX2 ! ! R16 R(7,12) 1.083 estimate D2E/DX2 ! ! R17 R(8,9) 1.3912 estimate D2E/DX2 ! ! R18 R(8,11) 1.0837 estimate D2E/DX2 ! ! R19 R(9,10) 1.0781 estimate D2E/DX2 ! ! A1 A(2,1,17) 108.4689 estimate D2E/DX2 ! ! A2 A(2,1,18) 108.4689 estimate D2E/DX2 ! ! A3 A(2,1,19) 114.174 estimate D2E/DX2 ! ! A4 A(17,1,18) 107.5208 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.0031 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.0031 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.6622 estimate D2E/DX2 ! ! A8 A(1,2,16) 121.3356 estimate D2E/DX2 ! ! A9 A(3,2,16) 124.0021 estimate D2E/DX2 ! ! A10 A(2,3,4) 129.4298 estimate D2E/DX2 ! ! A11 A(2,3,15) 115.8407 estimate D2E/DX2 ! ! A12 A(4,3,15) 114.7295 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.1185 estimate D2E/DX2 ! ! A14 A(3,4,9) 123.501 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.3805 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.5876 estimate D2E/DX2 ! ! A17 A(4,5,14) 119.6628 estimate D2E/DX2 ! ! A18 A(6,5,14) 119.7496 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.2108 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.476 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.3131 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.1453 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.366 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.4887 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.3409 estimate D2E/DX2 ! ! A26 A(7,8,11) 119.887 estimate D2E/DX2 ! ! A27 A(9,8,11) 118.7721 estimate D2E/DX2 ! ! A28 A(4,9,8) 119.3349 estimate D2E/DX2 ! ! A29 A(4,9,10) 119.5815 estimate D2E/DX2 ! ! A30 A(8,9,10) 121.0836 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 121.7504 estimate D2E/DX2 ! ! D2 D(17,1,2,16) -58.2496 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -121.7504 estimate D2E/DX2 ! ! D4 D(18,1,2,16) 58.2496 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(19,1,2,16) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D9 D(16,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(16,2,3,15) -180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D13 D(15,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(15,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,14) 0.0 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(9,4,5,14) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D21 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,13) -180.0 estimate D2E/DX2 ! ! D25 D(14,5,6,7) -180.0 estimate D2E/DX2 ! ! D26 D(14,5,6,13) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D29 D(13,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(13,6,7,12) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D33 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D34 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D36 D(7,8,9,10) -180.0 estimate D2E/DX2 ! ! D37 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D38 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.518646 3 7 0 1.249766 0.000000 2.092476 4 6 0 1.609446 0.000000 3.456940 5 6 0 2.976959 0.000000 3.756380 6 6 0 3.410881 0.000000 5.073323 7 6 0 2.487792 -0.000000 6.114760 8 6 0 1.130321 -0.000000 5.816122 9 6 0 0.678915 -0.000000 4.500193 10 1 0 -0.374992 -0.000000 4.273294 11 1 0 0.401066 -0.000000 6.617724 12 1 0 2.823910 -0.000000 7.144243 13 1 0 4.473590 0.000000 5.284504 14 1 0 3.703549 0.000000 2.949809 15 1 0 2.027393 0.000000 1.451516 16 8 0 -1.039581 0.000000 2.151606 17 1 0 -0.544521 -0.879922 -0.345608 18 1 0 -0.544521 0.879922 -0.345608 19 1 0 0.995452 0.000000 -0.446830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518646 0.000000 3 N 2.437287 1.375207 0.000000 4 C 3.813234 2.519385 1.411075 0.000000 5 C 4.792982 3.724210 2.398286 1.399912 0.000000 6 C 6.113323 4.926443 3.681830 2.420302 1.386588 7 C 6.601470 5.226220 4.208501 2.799196 2.408576 8 C 5.924938 4.443639 3.725561 2.407342 2.766334 9 C 4.551117 3.057867 2.474464 1.397950 2.415422 10 H 4.289716 2.780055 2.719523 2.145793 3.391574 11 H 6.629866 5.114826 4.604145 3.383893 3.850001 12 H 7.682101 6.294586 5.291340 3.882155 3.391318 13 H 6.923798 5.847622 4.536748 3.397544 2.138940 14 H 4.734728 3.970454 2.599245 2.154634 1.085583 15 H 2.493436 2.028504 1.007737 2.048513 2.492804 16 O 2.389590 1.217114 2.290110 2.953174 4.325262 17 H 1.090968 2.132184 3.152456 4.457937 5.477352 18 H 1.090968 2.132184 3.152456 4.457937 5.477352 19 H 1.091138 2.203184 2.552009 3.951761 4.646864 6 7 8 9 10 6 C 0.000000 7 C 1.391648 0.000000 8 C 2.398479 1.389933 0.000000 9 C 2.791436 2.424637 1.391199 0.000000 10 H 3.869480 3.403899 2.155524 1.078055 0.000000 11 H 3.382921 2.146485 1.083687 2.135681 2.469537 12 H 2.152497 1.082964 2.152243 3.404703 4.298293 13 H 1.083488 2.152375 3.385271 3.874880 4.952907 14 H 2.143587 3.390425 3.851915 3.398838 4.287902 15 H 3.877051 4.685916 4.455841 3.333590 3.705925 16 O 5.323818 5.305558 4.258773 2.910170 2.223339 17 H 6.766408 7.190656 6.445639 5.074726 4.705025 18 H 6.766408 7.190656 6.445639 5.074726 4.705025 19 H 6.025478 6.729157 6.264404 4.957140 4.915047 11 12 13 14 15 11 H 0.000000 12 H 2.479394 0.000000 13 H 4.285198 2.485975 0.000000 14 H 4.935584 4.285679 2.458406 0.000000 15 H 5.416146 5.748180 4.547051 2.248195 0.000000 16 O 4.692725 6.312922 6.341143 4.809824 3.145863 17 H 7.082117 8.259446 7.593013 5.447947 3.258628 18 H 7.082117 8.259446 7.593013 5.447947 3.258628 19 H 7.089514 7.808179 6.704150 4.344070 2.160699 16 17 18 19 16 O 0.000000 17 H 2.693590 0.000000 18 H 2.693590 1.759844 0.000000 19 H 3.300489 1.776520 1.776520 0.000000 Stoichiometry C8H9NO Framework group CS[SG(C8H7NO),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814408 -2.154712 -0.000000 2 6 0 1.365795 -1.698855 -0.000000 3 7 0 1.193574 -0.334474 -0.000000 4 6 0 0.000000 0.418196 0.000000 5 6 0 0.124860 1.812530 0.000000 6 6 0 -1.001099 2.621753 0.000000 7 6 0 -2.271597 2.053845 0.000000 8 6 0 -2.394207 0.669331 -0.000000 9 6 0 -1.274464 -0.156266 -0.000000 10 1 0 -1.374384 -1.229680 -0.000000 11 1 0 -3.377746 0.214326 -0.000000 12 1 0 -3.152711 2.683487 0.000000 13 1 0 -0.883544 3.698845 0.000000 14 1 0 1.112340 2.263501 0.000000 15 1 0 2.038399 0.214893 0.000000 16 8 0 0.449969 -2.500496 -0.000000 17 1 0 2.980627 -2.777865 0.879922 18 1 0 2.980627 -2.777865 -0.879922 19 1 0 3.539441 -1.339293 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7379769 0.7794039 0.6475090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 231 symmetry adapted basis functions of A' symmetry. There are 93 symmetry adapted basis functions of A" symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.2240477847 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-06 NBF= 231 93 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 231 93 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.401941758 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.09803 -14.36437 -10.28679 -10.22818 -10.18518 Alpha occ. eigenvalues -- -10.18294 -10.18112 -10.17733 -10.17381 -10.17158 Alpha occ. eigenvalues -- -1.05263 -0.95472 -0.85918 -0.77370 -0.75682 Alpha occ. eigenvalues -- -0.73199 -0.64328 -0.62420 -0.57850 -0.54864 Alpha occ. eigenvalues -- -0.50184 -0.49314 -0.46528 -0.45280 -0.44752 Alpha occ. eigenvalues -- -0.43024 -0.41892 -0.41413 -0.40808 -0.37149 Alpha occ. eigenvalues -- -0.36788 -0.35536 -0.31794 -0.26643 -0.26297 Alpha occ. eigenvalues -- -0.23327 Alpha virt. eigenvalues -- -0.02806 -0.01991 -0.01400 0.00804 0.01961 Alpha virt. eigenvalues -- 0.02463 0.03172 0.04143 0.04473 0.04546 Alpha virt. eigenvalues -- 0.06020 0.06237 0.06361 0.07944 0.08620 Alpha virt. eigenvalues -- 0.09043 0.09299 0.09833 0.11739 0.11768 Alpha virt. eigenvalues -- 0.13274 0.13337 0.13626 0.14428 0.14908 Alpha virt. eigenvalues -- 0.15419 0.15440 0.16208 0.16233 0.17285 Alpha virt. eigenvalues -- 0.18419 0.19456 0.19856 0.20006 0.20186 Alpha virt. eigenvalues -- 0.20377 0.20970 0.22256 0.22782 0.22871 Alpha virt. eigenvalues -- 0.23162 0.24093 0.25132 0.25817 0.26371 Alpha virt. eigenvalues -- 0.26870 0.26965 0.27817 0.28620 0.29975 Alpha virt. eigenvalues -- 0.30079 0.31481 0.31855 0.32548 0.33885 Alpha virt. eigenvalues -- 0.34729 0.35757 0.37061 0.40656 0.40917 Alpha virt. eigenvalues -- 0.43499 0.46116 0.47436 0.47525 0.48227 Alpha virt. eigenvalues -- 0.49188 0.51285 0.51680 0.52477 0.52756 Alpha virt. eigenvalues -- 0.53303 0.53503 0.54007 0.55061 0.55638 Alpha virt. eigenvalues -- 0.57464 0.58822 0.60391 0.60772 0.61451 Alpha virt. eigenvalues -- 0.61649 0.63954 0.64089 0.64894 0.65999 Alpha virt. eigenvalues -- 0.66581 0.67383 0.68290 0.69454 0.70077 Alpha virt. eigenvalues -- 0.71281 0.72371 0.74049 0.75889 0.76568 Alpha virt. eigenvalues -- 0.76677 0.78107 0.78577 0.79671 0.79911 Alpha virt. eigenvalues -- 0.80639 0.82259 0.82370 0.83420 0.84834 Alpha virt. eigenvalues -- 0.85406 0.85797 0.86740 0.89708 0.90629 Alpha virt. eigenvalues -- 0.92981 0.96340 0.97849 1.00562 1.03385 Alpha virt. eigenvalues -- 1.06444 1.08599 1.08882 1.12685 1.12725 Alpha virt. eigenvalues -- 1.13490 1.13689 1.15197 1.16836 1.19169 Alpha virt. eigenvalues -- 1.21220 1.21555 1.23387 1.23615 1.27720 Alpha virt. eigenvalues -- 1.29062 1.29343 1.30197 1.32656 1.33628 Alpha virt. eigenvalues -- 1.34971 1.35242 1.36026 1.38860 1.41856 Alpha virt. eigenvalues -- 1.43957 1.44878 1.48478 1.51122 1.52209 Alpha virt. eigenvalues -- 1.53708 1.55771 1.56081 1.58429 1.60933 Alpha virt. eigenvalues -- 1.61696 1.63255 1.68770 1.70362 1.75500 Alpha virt. eigenvalues -- 1.75798 1.75889 1.78182 1.79671 1.81873 Alpha virt. eigenvalues -- 1.90472 1.90658 1.91014 1.92826 1.96303 Alpha virt. eigenvalues -- 1.99297 2.00535 2.10754 2.12109 2.14503 Alpha virt. eigenvalues -- 2.18744 2.23232 2.25556 2.27747 2.28896 Alpha virt. eigenvalues -- 2.32693 2.34066 2.34407 2.35974 2.42011 Alpha virt. eigenvalues -- 2.50028 2.53357 2.61837 2.62866 2.63219 Alpha virt. eigenvalues -- 2.64879 2.67075 2.67313 2.70852 2.74557 Alpha virt. eigenvalues -- 2.74993 2.77599 2.78966 2.80510 2.80975 Alpha virt. eigenvalues -- 2.83819 2.84191 2.84852 2.86031 2.88218 Alpha virt. eigenvalues -- 2.90530 2.96822 3.00158 3.05973 3.09299 Alpha virt. eigenvalues -- 3.10406 3.12683 3.13255 3.16812 3.17550 Alpha virt. eigenvalues -- 3.20329 3.21214 3.26891 3.27378 3.28105 Alpha virt. eigenvalues -- 3.28721 3.29885 3.32206 3.32832 3.35834 Alpha virt. eigenvalues -- 3.35867 3.39272 3.42848 3.43402 3.44645 Alpha virt. eigenvalues -- 3.45841 3.46982 3.47894 3.50294 3.54747 Alpha virt. eigenvalues -- 3.55802 3.57317 3.58636 3.59783 3.61036 Alpha virt. eigenvalues -- 3.61955 3.66045 3.66183 3.70809 3.74698 Alpha virt. eigenvalues -- 3.75909 3.76369 3.76859 3.83615 3.84433 Alpha virt. eigenvalues -- 3.88470 3.89105 3.92504 3.93795 3.94944 Alpha virt. eigenvalues -- 3.95746 3.98076 4.08967 4.14738 4.19843 Alpha virt. eigenvalues -- 4.26420 4.35250 4.39446 4.54180 4.61800 Alpha virt. eigenvalues -- 4.77955 4.82182 4.97124 5.04453 5.06627 Alpha virt. eigenvalues -- 5.08442 5.12386 5.29959 5.33197 5.43144 Alpha virt. eigenvalues -- 5.56039 5.73217 6.13696 6.83322 6.92033 Alpha virt. eigenvalues -- 7.06793 7.24671 7.30473 23.67648 23.96084 Alpha virt. eigenvalues -- 24.00131 24.01237 24.08586 24.10491 24.12703 Alpha virt. eigenvalues -- 24.18036 35.69671 50.05500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.766377 -0.161723 -0.076747 -0.174943 -0.034296 0.006235 2 C -0.161723 4.922698 0.413578 -0.072023 -0.008367 0.001213 3 N -0.076747 0.413578 6.686109 -0.011481 -0.069495 0.059721 4 C -0.174943 -0.072023 -0.011481 7.308201 0.000186 -0.084024 5 C -0.034296 -0.008367 -0.069495 0.000186 8.281858 0.239022 6 C 0.006235 0.001213 0.059721 -0.084024 0.239022 5.150540 7 C 0.005470 0.011278 0.001124 -0.468976 0.271659 0.394729 8 C 0.013175 -0.037014 0.039092 -0.395162 -1.120291 0.372764 9 C 0.078867 -0.055952 -0.041771 -0.166148 -1.192016 -0.379810 10 H 0.001457 0.007150 -0.003200 -0.114351 0.003564 -0.012669 11 H 0.000204 0.001638 -0.000408 0.027235 -0.014775 0.032555 12 H -0.000011 -0.000074 0.000448 -0.007214 0.029285 -0.080184 13 H 0.000093 0.000252 -0.000476 0.031055 -0.067706 0.416322 14 H -0.000627 0.008044 -0.005869 -0.017568 0.339918 -0.031439 15 H 0.037617 -0.048423 0.349190 -0.093263 -0.000676 0.003044 16 O -0.021861 0.454897 0.025655 -0.465415 -0.092327 0.005160 17 H 0.400499 -0.021295 -0.000993 -0.005435 0.002922 0.000052 18 H 0.400499 -0.021295 -0.000993 -0.005435 0.002922 0.000052 19 H 0.391226 -0.061811 0.002323 0.035223 -0.021357 -0.001753 7 8 9 10 11 12 1 C 0.005470 0.013175 0.078867 0.001457 0.000204 -0.000011 2 C 0.011278 -0.037014 -0.055952 0.007150 0.001638 -0.000074 3 N 0.001124 0.039092 -0.041771 -0.003200 -0.000408 0.000448 4 C -0.468976 -0.395162 -0.166148 -0.114351 0.027235 -0.007214 5 C 0.271659 -1.120291 -1.192016 0.003564 -0.014775 0.029285 6 C 0.394729 0.372764 -0.379810 -0.012669 0.032555 -0.080184 7 C 5.154833 0.305009 0.103760 0.034437 -0.079774 0.439137 8 C 0.305009 7.226614 -0.520723 -0.078229 0.440427 -0.068923 9 C 0.103760 -0.520723 7.232111 0.513578 -0.072640 0.025107 10 H 0.034437 -0.078229 0.513578 0.507358 -0.005193 -0.000343 11 H -0.079774 0.440427 -0.072640 -0.005193 0.589786 -0.005666 12 H 0.439137 -0.068923 0.025107 -0.000343 -0.005666 0.591230 13 H -0.064045 0.015273 0.005511 0.000091 -0.000447 -0.005495 14 H 0.002157 0.009150 0.018829 -0.000378 0.000099 -0.000439 15 H 0.002547 0.003738 0.033058 -0.000221 0.000040 -0.000010 16 O 0.004247 0.110571 0.301400 -0.004985 -0.000043 0.000010 17 H -0.000003 0.000223 -0.001879 0.000003 0.000000 -0.000000 18 H -0.000003 0.000223 -0.001879 0.000003 0.000000 -0.000000 19 H -0.000234 0.000935 0.008149 0.000029 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000093 -0.000627 0.037617 -0.021861 0.400499 0.400499 2 C 0.000252 0.008044 -0.048423 0.454897 -0.021295 -0.021295 3 N -0.000476 -0.005869 0.349190 0.025655 -0.000993 -0.000993 4 C 0.031055 -0.017568 -0.093263 -0.465415 -0.005435 -0.005435 5 C -0.067706 0.339918 -0.000676 -0.092327 0.002922 0.002922 6 C 0.416322 -0.031439 0.003044 0.005160 0.000052 0.000052 7 C -0.064045 0.002157 0.002547 0.004247 -0.000003 -0.000003 8 C 0.015273 0.009150 0.003738 0.110571 0.000223 0.000223 9 C 0.005511 0.018829 0.033058 0.301400 -0.001879 -0.001879 10 H 0.000091 -0.000378 -0.000221 -0.004985 0.000003 0.000003 11 H -0.000447 0.000099 0.000040 -0.000043 0.000000 0.000000 12 H -0.005495 -0.000439 -0.000010 0.000010 -0.000000 -0.000000 13 H 0.593453 -0.007144 -0.000074 -0.000007 0.000000 0.000000 14 H -0.007144 0.604206 0.013230 0.000031 -0.000000 -0.000000 15 H -0.000074 0.013230 0.475686 0.006671 -0.000648 -0.000648 16 O -0.000007 0.000031 0.006671 8.150108 0.000282 0.000282 17 H 0.000000 -0.000000 -0.000648 0.000282 0.528899 -0.024023 18 H 0.000000 -0.000000 -0.000648 0.000282 -0.024023 0.528899 19 H 0.000000 0.000016 0.005372 0.005908 -0.028103 -0.028103 19 1 C 0.391226 2 C -0.061811 3 N 0.002323 4 C 0.035223 5 C -0.021357 6 C -0.001753 7 C -0.000234 8 C 0.000935 9 C 0.008149 10 H 0.000029 11 H -0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000016 15 H 0.005372 16 O 0.005908 17 H -0.028103 18 H -0.028103 19 H 0.583628 Mulliken charges: 1 1 C -0.631511 2 C 0.667228 3 N -0.365808 4 C 0.679539 5 C -0.550028 6 C -0.091529 7 C -0.117351 8 C -0.316853 9 C 0.112447 10 H 0.151898 11 H 0.086962 12 H 0.083141 13 H 0.083345 14 H 0.067784 15 H 0.213770 16 O -0.480583 17 H 0.149498 18 H 0.149498 19 H 0.108554 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223961 2 C 0.667228 3 N -0.152038 4 C 0.679539 5 C -0.482244 6 C -0.008184 7 C -0.034211 8 C -0.229891 9 C 0.264345 16 O -0.480583 Electronic spatial extent (au): = 1713.1774 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5670 Y= 2.3903 Z= -0.0000 Tot= 3.5075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2497 YY= -62.8265 ZZ= -62.8726 XY= -2.4193 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3999 YY= -5.1769 ZZ= -5.2230 XY= -2.4193 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2946 YYY= 24.4764 ZZZ= -0.0000 XYY= 6.5314 XXY= -9.6289 XXZ= -0.0000 XZZ= 8.3620 YZZ= -11.3588 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.8125 YYYY= -1190.5714 ZZZZ= -77.9111 XXXY= 318.4867 XXXZ= -0.0000 YYYX= 320.1647 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -333.3080 XXZZ= -207.0111 YYZZ= -217.3744 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 118.6709 N-N= 4.852240477847D+02 E-N=-1.995988908536D+03 KE= 4.385862321138D+02 Symmetry A' KE= 4.230243565447D+02 Symmetry A" KE= 1.556187556908D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007926 0.000000000 -0.000004512 2 6 -0.000004658 -0.000000000 0.000006026 3 7 0.000009151 0.000000000 0.000008223 4 6 -0.000003319 -0.000000000 0.000000856 5 6 -0.000000973 -0.000000000 0.000001062 6 6 0.000008353 0.000000000 -0.000009796 7 6 0.000000179 -0.000000000 0.000003362 8 6 0.000002587 0.000000000 -0.000002114 9 6 -0.000008286 -0.000000000 0.000010293 10 1 -0.000002492 -0.000000000 -0.000000499 11 1 0.000000583 0.000000000 -0.000000125 12 1 0.000000200 0.000000000 -0.000000076 13 1 -0.000000100 0.000000000 -0.000000537 14 1 -0.000001394 -0.000000000 0.000002657 15 1 -0.000001312 -0.000000000 0.000000061 16 8 0.000007298 0.000000000 -0.000010896 17 1 -0.000011332 0.000041777 -0.000004207 18 1 -0.000011332 -0.000041777 -0.000004207 19 1 0.000008922 0.000000000 0.000004429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041777 RMS 0.000009120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035903 RMS 0.000009015 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 --- 0.00519 0.01141 0.01545 0.01785 0.01937 Eigenvalues --- 0.02020 0.02117 0.02159 0.02177 0.02199 Eigenvalues --- 0.02209 0.02214 0.02222 0.02238 0.06811 Eigenvalues --- 0.07576 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23480 0.25000 Eigenvalues --- 0.25000 0.25000 0.30497 0.34681 0.34701 Eigenvalues --- 0.34701 0.35328 0.35552 0.35576 0.35639 Eigenvalues --- 0.36230 0.42246 0.42559 0.43833 0.46132 Eigenvalues --- 0.46354 0.46575 0.47175 0.47653 0.49989 Eigenvalues --- 0.96673 RFO step: Lambda=-4.08616462D-08 EMin= 5.19299828D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017756 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.96D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86982 0.00001 0.00000 0.00003 0.00003 2.86985 R2 2.06163 -0.00003 0.00000 -0.00008 -0.00008 2.06155 R3 2.06163 -0.00003 0.00000 -0.00008 -0.00008 2.06155 R4 2.06195 0.00001 0.00000 0.00002 0.00002 2.06197 R5 2.59877 0.00001 0.00000 0.00002 0.00002 2.59878 R6 2.30001 -0.00001 0.00000 -0.00001 -0.00001 2.30000 R7 2.66655 0.00000 0.00000 0.00001 0.00001 2.66655 R8 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90434 R9 2.64545 0.00000 0.00000 -0.00000 -0.00000 2.64545 R10 2.64174 0.00001 0.00000 0.00002 0.00002 2.64177 R11 2.62027 -0.00001 0.00000 -0.00002 -0.00002 2.62025 R12 2.05145 -0.00000 0.00000 -0.00001 -0.00001 2.05145 R13 2.62983 0.00000 0.00000 0.00001 0.00001 2.62984 R14 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R15 2.62659 0.00001 0.00000 0.00001 0.00001 2.62660 R16 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 R17 2.62899 0.00000 0.00000 0.00001 0.00001 2.62899 R18 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R19 2.03723 0.00000 0.00000 0.00001 0.00001 2.03724 A1 1.89314 0.00001 0.00000 0.00007 0.00007 1.89321 A2 1.89314 0.00001 0.00000 0.00007 0.00007 1.89321 A3 1.99271 -0.00001 0.00000 0.00000 0.00000 1.99271 A4 1.87659 -0.00004 0.00000 -0.00035 -0.00035 1.87624 A5 1.90246 0.00001 0.00000 0.00010 0.00010 1.90256 A6 1.90246 0.00001 0.00000 0.00010 0.00010 1.90256 A7 2.00123 -0.00000 0.00000 -0.00000 -0.00000 2.00123 A8 2.11771 -0.00001 0.00000 -0.00002 -0.00002 2.11768 A9 2.16425 0.00001 0.00000 0.00003 0.00003 2.16427 A10 2.25898 0.00002 0.00000 0.00011 0.00011 2.25908 A11 2.02180 -0.00001 0.00000 -0.00006 -0.00006 2.02174 A12 2.00241 -0.00001 0.00000 -0.00005 -0.00005 2.00236 A13 2.04410 -0.00003 0.00000 -0.00010 -0.00010 2.04400 A14 2.15550 0.00003 0.00000 0.00010 0.00010 2.15560 A15 2.08358 0.00000 0.00000 0.00000 0.00000 2.08359 A16 2.10465 0.00001 0.00000 0.00003 0.00003 2.10468 A17 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A18 2.09003 -0.00000 0.00000 -0.00002 -0.00002 2.09001 A19 2.09808 -0.00000 0.00000 -0.00002 -0.00002 2.09805 A20 2.08525 0.00000 0.00000 0.00001 0.00001 2.08526 A21 2.09986 0.00000 0.00000 0.00001 0.00001 2.09988 A22 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A23 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A24 2.10292 -0.00000 0.00000 -0.00000 -0.00000 2.10292 A25 2.11780 0.00000 0.00000 0.00002 0.00002 2.11782 A26 2.09242 -0.00000 0.00000 -0.00001 -0.00001 2.09241 A27 2.07296 -0.00000 0.00000 -0.00001 -0.00001 2.07296 A28 2.08279 -0.00001 0.00000 -0.00003 -0.00003 2.08275 A29 2.08709 0.00000 0.00000 0.00002 0.00002 2.08711 A30 2.11331 0.00000 0.00000 0.00002 0.00002 2.11332 D1 2.12495 0.00001 0.00000 0.00017 0.00017 2.12512 D2 -1.01665 0.00001 0.00000 0.00017 0.00017 -1.01647 D3 -2.12495 -0.00001 0.00000 -0.00017 -0.00017 -2.12512 D4 1.01665 -0.00001 0.00000 -0.00017 -0.00017 1.01647 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-2.043104D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5186 -DE/DX = 0.0 ! ! R2 R(1,17) 1.091 -DE/DX = 0.0 ! ! R3 R(1,18) 1.091 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3752 -DE/DX = 0.0 ! ! R6 R(2,16) 1.2171 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0077 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3999 -DE/DX = 0.0 ! ! R10 R(4,9) 1.398 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3866 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0856 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3916 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3899 -DE/DX = 0.0 ! ! R16 R(7,12) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3912 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0837 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0781 -DE/DX = 0.0 ! ! A1 A(2,1,17) 108.4689 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.4689 -DE/DX = 0.0 ! ! A3 A(2,1,19) 114.174 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.5208 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.0031 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.0031 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6622 -DE/DX = 0.0 ! ! A8 A(1,2,16) 121.3356 -DE/DX = 0.0 ! ! A9 A(3,2,16) 124.0021 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.4298 -DE/DX = 0.0 ! ! A11 A(2,3,15) 115.8407 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.7295 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.1185 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.501 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.3805 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5876 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.6628 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.7496 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2108 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.476 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.3131 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.1453 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.366 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.4887 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.3409 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.887 -DE/DX = 0.0 ! ! A27 A(9,8,11) 118.7721 -DE/DX = 0.0 ! ! A28 A(4,9,8) 119.3349 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.5815 -DE/DX = 0.0 ! ! A30 A(8,9,10) 121.0836 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 121.7504 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -58.2496 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -121.7504 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 58.2496 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) -180.0 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.000000 2 6 0 -0.000000 -0.000000 1.518646 3 7 0 1.249766 0.000000 2.092476 4 6 0 1.609446 0.000000 3.456940 5 6 0 2.976959 0.000000 3.756380 6 6 0 3.410881 0.000000 5.073323 7 6 0 2.487792 -0.000000 6.114760 8 6 0 1.130321 -0.000000 5.816122 9 6 0 0.678915 -0.000000 4.500193 10 1 0 -0.374992 -0.000000 4.273294 11 1 0 0.401066 -0.000000 6.617724 12 1 0 2.823910 -0.000000 7.144243 13 1 0 4.473590 0.000000 5.284504 14 1 0 3.703549 0.000000 2.949809 15 1 0 2.027393 0.000000 1.451516 16 8 0 -1.039581 -0.000000 2.151606 17 1 0 -0.544521 -0.879922 -0.345608 18 1 0 -0.544521 0.879922 -0.345608 19 1 0 0.995452 0.000000 -0.446830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518646 0.000000 3 N 2.437287 1.375207 0.000000 4 C 3.813234 2.519385 1.411075 0.000000 5 C 4.792982 3.724210 2.398286 1.399912 0.000000 6 C 6.113323 4.926443 3.681830 2.420302 1.386588 7 C 6.601470 5.226220 4.208501 2.799196 2.408576 8 C 5.924938 4.443639 3.725561 2.407342 2.766334 9 C 4.551117 3.057867 2.474464 1.397950 2.415422 10 H 4.289716 2.780055 2.719523 2.145793 3.391574 11 H 6.629866 5.114826 4.604145 3.383893 3.850001 12 H 7.682101 6.294586 5.291340 3.882155 3.391318 13 H 6.923798 5.847622 4.536748 3.397544 2.138940 14 H 4.734728 3.970454 2.599245 2.154634 1.085583 15 H 2.493436 2.028504 1.007737 2.048513 2.492804 16 O 2.389590 1.217114 2.290110 2.953174 4.325262 17 H 1.090968 2.132184 3.152456 4.457937 5.477352 18 H 1.090968 2.132184 3.152456 4.457937 5.477352 19 H 1.091138 2.203184 2.552009 3.951761 4.646864 6 7 8 9 10 6 C 0.000000 7 C 1.391648 0.000000 8 C 2.398479 1.389933 0.000000 9 C 2.791436 2.424637 1.391199 0.000000 10 H 3.869480 3.403899 2.155524 1.078055 0.000000 11 H 3.382921 2.146485 1.083687 2.135681 2.469537 12 H 2.152497 1.082964 2.152243 3.404703 4.298293 13 H 1.083488 2.152375 3.385271 3.874880 4.952907 14 H 2.143587 3.390425 3.851915 3.398838 4.287902 15 H 3.877051 4.685916 4.455841 3.333590 3.705925 16 O 5.323818 5.305558 4.258773 2.910170 2.223339 17 H 6.766408 7.190656 6.445639 5.074726 4.705025 18 H 6.766408 7.190656 6.445639 5.074726 4.705025 19 H 6.025478 6.729157 6.264404 4.957140 4.915047 11 12 13 14 15 11 H 0.000000 12 H 2.479394 0.000000 13 H 4.285198 2.485975 0.000000 14 H 4.935584 4.285679 2.458406 0.000000 15 H 5.416146 5.748180 4.547051 2.248195 0.000000 16 O 4.692725 6.312922 6.341143 4.809824 3.145863 17 H 7.082117 8.259446 7.593013 5.447947 3.258628 18 H 7.082117 8.259446 7.593013 5.447947 3.258628 19 H 7.089514 7.808179 6.704150 4.344070 2.160699 16 17 18 19 16 O 0.000000 17 H 2.693590 0.000000 18 H 2.693590 1.759844 0.000000 19 H 3.300489 1.776520 1.776520 0.000000 Stoichiometry C8H9NO Framework group CS[SG(C8H7NO),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814408 -2.154712 -0.000000 2 6 0 1.365795 -1.698855 -0.000000 3 7 0 1.193574 -0.334474 -0.000000 4 6 0 -0.000000 0.418196 0.000000 5 6 0 0.124860 1.812530 0.000000 6 6 0 -1.001099 2.621753 0.000000 7 6 0 -2.271597 2.053845 0.000000 8 6 0 -2.394207 0.669331 0.000000 9 6 0 -1.274464 -0.156266 0.000000 10 1 0 -1.374384 -1.229680 0.000000 11 1 0 -3.377746 0.214326 0.000000 12 1 0 -3.152711 2.683487 0.000000 13 1 0 -0.883544 3.698845 0.000000 14 1 0 1.112340 2.263501 0.000000 15 1 0 2.038399 0.214893 -0.000000 16 8 0 0.449969 -2.500496 -0.000000 17 1 0 2.980627 -2.777865 0.879922 18 1 0 2.980627 -2.777865 -0.879922 19 1 0 3.539441 -1.339293 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7379769 0.7794039 0.6475090 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 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 H,3,B14,4,A13,5,D12,0 O,2,B15,1,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.51864576 B2=1.37520732 B3=1.41107496 B4=1.39991246 B5=1.3865881 B6=1.39164814 B7=1.38993273 B8=1.39795041 B9=1.07805486 B10=1.08368736 B11=1.08296366 B12=1.08348812 B13=1.08558321 B14=1.00773681 B15=1.21711426 B16=1.09096755 B17=1.09096755 B18=1.09113772 A1=114.6622361 A2=129.4297969 A3=117.1185136 A4=120.5876008 A5=120.2108428 A6=119.1452895 A7=119.3804641 A8=119.5814755 A9=118.7721143 A10=120.3660363 A11=120.3131484 A12=119.7496126 A13=114.7295122 A14=121.3356276 A15=108.46891698 A16=108.46891698 A17=114.1739622 D1=180. D2=180. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=0. D13=180. D14=121.75038753 D15=-121.75038753 D16=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H9N1O1\BESSELMAN\04-A ug-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H9ON a cetanilide Cs\\0,1\C,0.,0.0000000135,0.\C,0.,-0.0000000032,1.518645763 \N,1.2497655806,0.000000011,2.09247602\C,1.6094462321,0.0000000019,3.4 569401576\C,2.9769587601,0.000000021,3.7563802897\C,3.4108810838,0.000 0000137,5.0733229521\C,2.4877923067,-0.0000000128,6.1147602506\C,1.130 3211634,-0.0000000317,5.8161215378\C,0.6789149974,-0.0000000247,4.5001 932339\H,-0.3749915997,-0.0000000394,4.273294208\H,0.4010664264,-0.000 0000524,6.6177235743\H,2.8239103852,-0.0000000186,7.1442430968\H,4.473 5895127,0.0000000287,5.284503668\H,3.7035491446,0.0000000417,2.9498089 583\H,2.0273928186,0.0000000307,1.4515163108\O,-1.0395806391,-0.000000 0271,2.1516064346\H,-0.5445205204,-0.8799220699,-0.3456077775\H,-0.544 5205491,0.8799220866,-0.3456077582\H,0.9954518248,0.0000000346,-0.4468 301514\\Version=ES64L-G16RevC.01\State=1-A'\HF=-440.4019418\RMSD=3.840 e-09\RMSF=9.120e-06\Dipole=1.2001888,0.,-0.6810581\Quadrupole=-3.83546 76,-3.8831458,7.7186133,0.,-1.841466,-0.0000002\PG=CS [SG(C8H7N1O1),X( H2)]\\@ The archive entry for this job was punched. Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 5 minutes 33.1 seconds. Elapsed time: 0 days 0 hours 5 minutes 34.2 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 11:26:15 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/146446/Gau-2721251.chk" --------------------- C8H9ON acetanilide Cs --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.0000000135,0. C,0,0.,-0.0000000032,1.518645763 N,0,1.2497655806,0.000000011,2.09247602 C,0,1.6094462321,0.0000000019,3.4569401576 C,0,2.9769587601,0.000000021,3.7563802897 C,0,3.4108810838,0.0000000137,5.0733229521 C,0,2.4877923067,-0.0000000128,6.1147602506 C,0,1.1303211634,-0.0000000317,5.8161215378 C,0,0.6789149974,-0.0000000247,4.5001932339 H,0,-0.3749915997,-0.0000000394,4.273294208 H,0,0.4010664264,-0.0000000524,6.6177235743 H,0,2.8239103852,-0.0000000186,7.1442430968 H,0,4.4735895127,0.0000000287,5.284503668 H,0,3.7035491446,0.0000000417,2.9498089583 H,0,2.0273928186,0.0000000307,1.4515163108 O,0,-1.0395806391,-0.0000000271,2.1516064346 H,0,-0.5445205204,-0.8799220699,-0.3456077775 H,0,-0.5445205491,0.8799220866,-0.3456077582 H,0,0.9954518248,0.0000000346,-0.4468301514 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5186 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.091 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.091 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0911 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3752 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.2171 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0077 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3999 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.398 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3866 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0856 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3916 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3899 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.083 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3912 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0781 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 108.4689 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 108.4689 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 114.174 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 107.5208 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.0031 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.0031 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.6622 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 121.3356 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 124.0021 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.4298 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 115.8407 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 114.7295 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.1185 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.501 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.3805 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.5876 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 119.6628 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 119.7496 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2108 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.476 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 120.3131 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.1453 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.366 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.4887 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.3409 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 119.887 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 118.7721 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 119.3349 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.5815 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 121.0836 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 121.7504 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) -58.2496 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -121.7504 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,16) 58.2496 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,16) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D9 D(16,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) -180.0 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) -180.0 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D38 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.000000 2 6 0 -0.000000 -0.000000 1.518646 3 7 0 1.249766 0.000000 2.092476 4 6 0 1.609446 0.000000 3.456940 5 6 0 2.976959 0.000000 3.756380 6 6 0 3.410881 0.000000 5.073323 7 6 0 2.487792 -0.000000 6.114760 8 6 0 1.130321 -0.000000 5.816122 9 6 0 0.678915 -0.000000 4.500193 10 1 0 -0.374992 -0.000000 4.273294 11 1 0 0.401066 -0.000000 6.617724 12 1 0 2.823910 -0.000000 7.144243 13 1 0 4.473590 0.000000 5.284504 14 1 0 3.703549 0.000000 2.949809 15 1 0 2.027393 0.000000 1.451516 16 8 0 -1.039581 -0.000000 2.151606 17 1 0 -0.544521 -0.879922 -0.345608 18 1 0 -0.544521 0.879922 -0.345608 19 1 0 0.995452 0.000000 -0.446830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518646 0.000000 3 N 2.437287 1.375207 0.000000 4 C 3.813234 2.519385 1.411075 0.000000 5 C 4.792982 3.724210 2.398286 1.399912 0.000000 6 C 6.113323 4.926443 3.681830 2.420302 1.386588 7 C 6.601470 5.226220 4.208501 2.799196 2.408576 8 C 5.924938 4.443639 3.725561 2.407342 2.766334 9 C 4.551117 3.057867 2.474464 1.397950 2.415422 10 H 4.289716 2.780055 2.719523 2.145793 3.391574 11 H 6.629866 5.114826 4.604145 3.383893 3.850001 12 H 7.682101 6.294586 5.291340 3.882155 3.391318 13 H 6.923798 5.847622 4.536748 3.397544 2.138940 14 H 4.734728 3.970454 2.599245 2.154634 1.085583 15 H 2.493436 2.028504 1.007737 2.048513 2.492804 16 O 2.389590 1.217114 2.290110 2.953174 4.325262 17 H 1.090968 2.132184 3.152456 4.457937 5.477352 18 H 1.090968 2.132184 3.152456 4.457937 5.477352 19 H 1.091138 2.203184 2.552009 3.951761 4.646864 6 7 8 9 10 6 C 0.000000 7 C 1.391648 0.000000 8 C 2.398479 1.389933 0.000000 9 C 2.791436 2.424637 1.391199 0.000000 10 H 3.869480 3.403899 2.155524 1.078055 0.000000 11 H 3.382921 2.146485 1.083687 2.135681 2.469537 12 H 2.152497 1.082964 2.152243 3.404703 4.298293 13 H 1.083488 2.152375 3.385271 3.874880 4.952907 14 H 2.143587 3.390425 3.851915 3.398838 4.287902 15 H 3.877051 4.685916 4.455841 3.333590 3.705925 16 O 5.323818 5.305558 4.258773 2.910170 2.223339 17 H 6.766408 7.190656 6.445639 5.074726 4.705025 18 H 6.766408 7.190656 6.445639 5.074726 4.705025 19 H 6.025478 6.729157 6.264404 4.957140 4.915047 11 12 13 14 15 11 H 0.000000 12 H 2.479394 0.000000 13 H 4.285198 2.485975 0.000000 14 H 4.935584 4.285679 2.458406 0.000000 15 H 5.416146 5.748180 4.547051 2.248195 0.000000 16 O 4.692725 6.312922 6.341143 4.809824 3.145863 17 H 7.082117 8.259446 7.593013 5.447947 3.258628 18 H 7.082117 8.259446 7.593013 5.447947 3.258628 19 H 7.089514 7.808179 6.704150 4.344070 2.160699 16 17 18 19 16 O 0.000000 17 H 2.693590 0.000000 18 H 2.693590 1.759844 0.000000 19 H 3.300489 1.776520 1.776520 0.000000 Stoichiometry C8H9NO Framework group CS[SG(C8H7NO),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814408 -2.154712 -0.000000 2 6 0 1.365795 -1.698855 -0.000000 3 7 0 1.193574 -0.334474 -0.000000 4 6 0 -0.000000 0.418196 0.000000 5 6 0 0.124860 1.812530 0.000000 6 6 0 -1.001099 2.621753 0.000000 7 6 0 -2.271597 2.053845 0.000000 8 6 0 -2.394207 0.669331 0.000000 9 6 0 -1.274464 -0.156266 0.000000 10 1 0 -1.374384 -1.229680 -0.000000 11 1 0 -3.377746 0.214326 0.000000 12 1 0 -3.152711 2.683487 0.000000 13 1 0 -0.883544 3.698845 0.000000 14 1 0 1.112340 2.263501 0.000000 15 1 0 2.038399 0.214893 -0.000000 16 8 0 0.449969 -2.500496 -0.000000 17 1 0 2.980627 -2.777865 0.879922 18 1 0 2.980627 -2.777865 -0.879922 19 1 0 3.539441 -1.339293 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7379769 0.7794039 0.6475090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 231 symmetry adapted basis functions of A' symmetry. There are 93 symmetry adapted basis functions of A" symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.2240477847 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-06 NBF= 231 93 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 231 93 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146446/Gau-2721251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.401941758 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 324 NOA= 36 NOB= 36 NVA= 288 NVB= 288 **** Warning!!: The largest alpha MO coefficient is 0.18528105D+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 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 1.82D-14 1.75D-09 XBig12= 1.56D+02 6.97D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.82D-14 1.75D-09 XBig12= 3.72D+01 1.52D+00. 57 vectors produced by pass 2 Test12= 1.82D-14 1.75D-09 XBig12= 4.05D-01 8.55D-02. 57 vectors produced by pass 3 Test12= 1.82D-14 1.75D-09 XBig12= 1.37D-03 3.78D-03. 57 vectors produced by pass 4 Test12= 1.82D-14 1.75D-09 XBig12= 3.38D-06 2.35D-04. 51 vectors produced by pass 5 Test12= 1.82D-14 1.75D-09 XBig12= 6.55D-09 1.11D-05. 21 vectors produced by pass 6 Test12= 1.82D-14 1.75D-09 XBig12= 9.53D-12 4.69D-07. 3 vectors produced by pass 7 Test12= 1.82D-14 1.75D-09 XBig12= 9.30D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 360 with 57 vectors. Isotropic polarizability for W= 0.000000 108.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.09803 -14.36437 -10.28679 -10.22818 -10.18518 Alpha occ. eigenvalues -- -10.18294 -10.18112 -10.17733 -10.17381 -10.17158 Alpha occ. eigenvalues -- -1.05263 -0.95472 -0.85918 -0.77370 -0.75682 Alpha occ. eigenvalues -- -0.73199 -0.64328 -0.62420 -0.57850 -0.54864 Alpha occ. eigenvalues -- -0.50184 -0.49314 -0.46528 -0.45280 -0.44752 Alpha occ. eigenvalues -- -0.43024 -0.41892 -0.41413 -0.40808 -0.37149 Alpha occ. eigenvalues -- -0.36788 -0.35536 -0.31794 -0.26643 -0.26297 Alpha occ. eigenvalues -- -0.23327 Alpha virt. eigenvalues -- -0.02806 -0.01991 -0.01400 0.00804 0.01961 Alpha virt. eigenvalues -- 0.02463 0.03172 0.04143 0.04473 0.04546 Alpha virt. eigenvalues -- 0.06020 0.06237 0.06361 0.07944 0.08620 Alpha virt. eigenvalues -- 0.09043 0.09299 0.09833 0.11739 0.11768 Alpha virt. eigenvalues -- 0.13274 0.13337 0.13626 0.14428 0.14908 Alpha virt. eigenvalues -- 0.15419 0.15440 0.16208 0.16233 0.17285 Alpha virt. eigenvalues -- 0.18419 0.19456 0.19856 0.20006 0.20186 Alpha virt. eigenvalues -- 0.20377 0.20970 0.22256 0.22782 0.22871 Alpha virt. eigenvalues -- 0.23162 0.24093 0.25132 0.25817 0.26371 Alpha virt. eigenvalues -- 0.26870 0.26965 0.27817 0.28620 0.29975 Alpha virt. eigenvalues -- 0.30079 0.31481 0.31855 0.32548 0.33885 Alpha virt. eigenvalues -- 0.34729 0.35757 0.37061 0.40656 0.40917 Alpha virt. eigenvalues -- 0.43499 0.46116 0.47436 0.47525 0.48227 Alpha virt. eigenvalues -- 0.49188 0.51285 0.51680 0.52477 0.52756 Alpha virt. eigenvalues -- 0.53303 0.53503 0.54007 0.55061 0.55638 Alpha virt. eigenvalues -- 0.57464 0.58822 0.60391 0.60772 0.61451 Alpha virt. eigenvalues -- 0.61649 0.63954 0.64089 0.64894 0.65999 Alpha virt. eigenvalues -- 0.66581 0.67383 0.68290 0.69454 0.70077 Alpha virt. eigenvalues -- 0.71281 0.72371 0.74049 0.75889 0.76568 Alpha virt. eigenvalues -- 0.76677 0.78107 0.78577 0.79671 0.79911 Alpha virt. eigenvalues -- 0.80639 0.82259 0.82370 0.83420 0.84834 Alpha virt. eigenvalues -- 0.85406 0.85797 0.86740 0.89708 0.90629 Alpha virt. eigenvalues -- 0.92981 0.96340 0.97849 1.00562 1.03385 Alpha virt. eigenvalues -- 1.06444 1.08599 1.08882 1.12685 1.12725 Alpha virt. eigenvalues -- 1.13490 1.13689 1.15197 1.16836 1.19169 Alpha virt. eigenvalues -- 1.21220 1.21555 1.23387 1.23615 1.27720 Alpha virt. eigenvalues -- 1.29062 1.29343 1.30197 1.32656 1.33628 Alpha virt. eigenvalues -- 1.34971 1.35242 1.36026 1.38860 1.41856 Alpha virt. eigenvalues -- 1.43957 1.44878 1.48478 1.51122 1.52209 Alpha virt. eigenvalues -- 1.53708 1.55771 1.56081 1.58429 1.60933 Alpha virt. eigenvalues -- 1.61696 1.63255 1.68770 1.70362 1.75500 Alpha virt. eigenvalues -- 1.75798 1.75889 1.78182 1.79671 1.81873 Alpha virt. eigenvalues -- 1.90472 1.90658 1.91014 1.92826 1.96303 Alpha virt. eigenvalues -- 1.99297 2.00535 2.10754 2.12109 2.14503 Alpha virt. eigenvalues -- 2.18744 2.23232 2.25556 2.27747 2.28896 Alpha virt. eigenvalues -- 2.32693 2.34066 2.34407 2.35974 2.42011 Alpha virt. eigenvalues -- 2.50028 2.53357 2.61837 2.62866 2.63219 Alpha virt. eigenvalues -- 2.64879 2.67075 2.67313 2.70852 2.74557 Alpha virt. eigenvalues -- 2.74993 2.77599 2.78966 2.80510 2.80975 Alpha virt. eigenvalues -- 2.83819 2.84191 2.84852 2.86031 2.88218 Alpha virt. eigenvalues -- 2.90530 2.96822 3.00158 3.05973 3.09299 Alpha virt. eigenvalues -- 3.10406 3.12683 3.13255 3.16812 3.17550 Alpha virt. eigenvalues -- 3.20329 3.21214 3.26891 3.27378 3.28105 Alpha virt. eigenvalues -- 3.28721 3.29885 3.32206 3.32832 3.35834 Alpha virt. eigenvalues -- 3.35867 3.39272 3.42848 3.43402 3.44645 Alpha virt. eigenvalues -- 3.45841 3.46982 3.47894 3.50294 3.54747 Alpha virt. eigenvalues -- 3.55802 3.57317 3.58636 3.59783 3.61036 Alpha virt. eigenvalues -- 3.61955 3.66045 3.66183 3.70809 3.74698 Alpha virt. eigenvalues -- 3.75909 3.76369 3.76859 3.83615 3.84433 Alpha virt. eigenvalues -- 3.88470 3.89105 3.92504 3.93795 3.94944 Alpha virt. eigenvalues -- 3.95746 3.98076 4.08967 4.14738 4.19843 Alpha virt. eigenvalues -- 4.26420 4.35250 4.39446 4.54180 4.61800 Alpha virt. eigenvalues -- 4.77955 4.82182 4.97124 5.04453 5.06627 Alpha virt. eigenvalues -- 5.08442 5.12386 5.29959 5.33197 5.43144 Alpha virt. eigenvalues -- 5.56039 5.73217 6.13696 6.83322 6.92033 Alpha virt. eigenvalues -- 7.06793 7.24671 7.30473 23.67648 23.96084 Alpha virt. eigenvalues -- 24.00131 24.01237 24.08586 24.10491 24.12703 Alpha virt. eigenvalues -- 24.18036 35.69671 50.05500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.766377 -0.161723 -0.076747 -0.174943 -0.034296 0.006235 2 C -0.161723 4.922698 0.413578 -0.072023 -0.008367 0.001213 3 N -0.076747 0.413578 6.686109 -0.011481 -0.069495 0.059721 4 C -0.174943 -0.072023 -0.011481 7.308200 0.000186 -0.084024 5 C -0.034296 -0.008367 -0.069495 0.000186 8.281859 0.239022 6 C 0.006235 0.001213 0.059721 -0.084024 0.239022 5.150541 7 C 0.005470 0.011278 0.001124 -0.468976 0.271659 0.394729 8 C 0.013175 -0.037014 0.039092 -0.395162 -1.120290 0.372764 9 C 0.078867 -0.055952 -0.041771 -0.166147 -1.192016 -0.379811 10 H 0.001457 0.007150 -0.003200 -0.114351 0.003564 -0.012669 11 H 0.000204 0.001638 -0.000408 0.027235 -0.014775 0.032555 12 H -0.000011 -0.000074 0.000448 -0.007214 0.029285 -0.080184 13 H 0.000093 0.000252 -0.000476 0.031055 -0.067706 0.416322 14 H -0.000627 0.008044 -0.005869 -0.017568 0.339918 -0.031439 15 H 0.037617 -0.048423 0.349190 -0.093263 -0.000676 0.003044 16 O -0.021861 0.454897 0.025655 -0.465415 -0.092327 0.005160 17 H 0.400499 -0.021295 -0.000993 -0.005435 0.002922 0.000052 18 H 0.400499 -0.021295 -0.000993 -0.005435 0.002922 0.000052 19 H 0.391226 -0.061811 0.002323 0.035223 -0.021357 -0.001753 7 8 9 10 11 12 1 C 0.005470 0.013175 0.078867 0.001457 0.000204 -0.000011 2 C 0.011278 -0.037014 -0.055952 0.007150 0.001638 -0.000074 3 N 0.001124 0.039092 -0.041771 -0.003200 -0.000408 0.000448 4 C -0.468976 -0.395162 -0.166147 -0.114351 0.027235 -0.007214 5 C 0.271659 -1.120290 -1.192016 0.003564 -0.014775 0.029285 6 C 0.394729 0.372764 -0.379811 -0.012669 0.032555 -0.080184 7 C 5.154833 0.305009 0.103760 0.034437 -0.079774 0.439137 8 C 0.305009 7.226613 -0.520723 -0.078229 0.440427 -0.068923 9 C 0.103760 -0.520723 7.232110 0.513578 -0.072640 0.025107 10 H 0.034437 -0.078229 0.513578 0.507358 -0.005193 -0.000343 11 H -0.079774 0.440427 -0.072640 -0.005193 0.589787 -0.005666 12 H 0.439137 -0.068923 0.025107 -0.000343 -0.005666 0.591230 13 H -0.064045 0.015273 0.005511 0.000091 -0.000447 -0.005495 14 H 0.002157 0.009150 0.018829 -0.000378 0.000099 -0.000439 15 H 0.002547 0.003738 0.033058 -0.000221 0.000040 -0.000010 16 O 0.004247 0.110571 0.301400 -0.004985 -0.000043 0.000010 17 H -0.000003 0.000223 -0.001879 0.000003 0.000000 -0.000000 18 H -0.000003 0.000223 -0.001879 0.000003 0.000000 -0.000000 19 H -0.000234 0.000935 0.008149 0.000029 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000093 -0.000627 0.037617 -0.021861 0.400499 0.400499 2 C 0.000252 0.008044 -0.048423 0.454897 -0.021295 -0.021295 3 N -0.000476 -0.005869 0.349190 0.025655 -0.000993 -0.000993 4 C 0.031055 -0.017568 -0.093263 -0.465415 -0.005435 -0.005435 5 C -0.067706 0.339918 -0.000676 -0.092327 0.002922 0.002922 6 C 0.416322 -0.031439 0.003044 0.005160 0.000052 0.000052 7 C -0.064045 0.002157 0.002547 0.004247 -0.000003 -0.000003 8 C 0.015273 0.009150 0.003738 0.110571 0.000223 0.000223 9 C 0.005511 0.018829 0.033058 0.301400 -0.001879 -0.001879 10 H 0.000091 -0.000378 -0.000221 -0.004985 0.000003 0.000003 11 H -0.000447 0.000099 0.000040 -0.000043 0.000000 0.000000 12 H -0.005495 -0.000439 -0.000010 0.000010 -0.000000 -0.000000 13 H 0.593453 -0.007144 -0.000074 -0.000007 0.000000 0.000000 14 H -0.007144 0.604205 0.013230 0.000031 -0.000000 -0.000000 15 H -0.000074 0.013230 0.475686 0.006671 -0.000648 -0.000648 16 O -0.000007 0.000031 0.006671 8.150108 0.000282 0.000282 17 H 0.000000 -0.000000 -0.000648 0.000282 0.528900 -0.024023 18 H 0.000000 -0.000000 -0.000648 0.000282 -0.024023 0.528900 19 H 0.000000 0.000016 0.005372 0.005908 -0.028103 -0.028103 19 1 C 0.391226 2 C -0.061811 3 N 0.002323 4 C 0.035223 5 C -0.021357 6 C -0.001753 7 C -0.000234 8 C 0.000935 9 C 0.008149 10 H 0.000029 11 H -0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000016 15 H 0.005372 16 O 0.005908 17 H -0.028103 18 H -0.028103 19 H 0.583628 Mulliken charges: 1 1 C -0.631511 2 C 0.667228 3 N -0.365808 4 C 0.679540 5 C -0.550029 6 C -0.091530 7 C -0.117351 8 C -0.316852 9 C 0.112448 10 H 0.151898 11 H 0.086962 12 H 0.083141 13 H 0.083345 14 H 0.067785 15 H 0.213769 16 O -0.480583 17 H 0.149498 18 H 0.149498 19 H 0.108554 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223961 2 C 0.667228 3 N -0.152038 4 C 0.679540 5 C -0.482245 6 C -0.008185 7 C -0.034211 8 C -0.229891 9 C 0.264345 16 O -0.480583 APT charges: 1 1 C -0.071157 2 C 1.165358 3 N -0.869470 4 C 0.458810 5 C -0.133764 6 C 0.024160 7 C -0.117621 8 C 0.042188 9 C -0.161184 10 H 0.114386 11 H 0.030726 12 H 0.034352 13 H 0.030494 14 H 0.027845 15 H 0.167020 16 O -0.767921 17 H 0.018499 18 H 0.018499 19 H -0.011221 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.045379 2 C 1.165358 3 N -0.702450 4 C 0.458810 5 C -0.105918 6 C 0.054654 7 C -0.083269 8 C 0.072915 9 C -0.046798 16 O -0.767921 Electronic spatial extent (au): = 1713.1774 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5669 Y= 2.3903 Z= -0.0000 Tot= 3.5075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2497 YY= -62.8266 ZZ= -62.8726 XY= -2.4193 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3999 YY= -5.1770 ZZ= -5.2230 XY= -2.4193 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2946 YYY= 24.4763 ZZZ= -0.0000 XYY= 6.5314 XXY= -9.6289 XXZ= -0.0000 XZZ= 8.3620 YZZ= -11.3588 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.8125 YYYY= -1190.5716 ZZZZ= -77.9111 XXXY= 318.4867 XXXZ= -0.0000 YYYX= 320.1648 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -333.3080 XXZZ= -207.0111 YYZZ= -217.3744 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 118.6710 N-N= 4.852240477847D+02 E-N=-1.995988905801D+03 KE= 4.385862316854D+02 Symmetry A' KE= 4.230243562433D+02 Symmetry A" KE= 1.556187544209D+01 Exact polarizability: 129.369 -22.131 133.111 0.000 -0.000 63.422 Approx polarizability: 193.400 -10.882 204.914 -0.000 0.000 98.439 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 --- -3.0860 -1.9777 -0.0006 0.0005 0.0008 3.7017 Low frequencies --- 37.6665 44.2003 90.3936 Diagonal vibrational polarizability: 8.0590514 14.7928163 114.4407496 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 37.6483 44.1997 90.3932 Red. masses -- 1.1460 5.3420 2.7791 Frc consts -- 0.0010 0.0061 0.0134 IR Inten -- 0.5872 6.3045 1.5233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.00 -0.00 -0.14 -0.00 -0.00 0.23 2 6 0.00 -0.00 -0.02 -0.00 0.00 0.06 -0.00 0.00 -0.00 3 7 -0.00 -0.00 -0.05 0.00 0.00 -0.18 0.00 0.00 -0.18 4 6 -0.00 -0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.14 5 6 -0.00 -0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.10 6 6 0.00 -0.00 0.03 -0.00 -0.00 0.18 -0.00 0.00 0.05 7 6 0.00 0.00 0.03 -0.00 -0.00 0.04 -0.00 -0.00 0.16 8 6 -0.00 0.00 0.01 0.00 -0.00 -0.17 0.00 -0.00 0.07 9 6 -0.00 0.00 -0.03 0.00 -0.00 -0.24 0.00 -0.00 -0.08 10 1 -0.00 0.00 -0.05 0.00 -0.00 -0.38 0.00 -0.00 -0.13 11 1 -0.00 0.00 0.01 0.00 -0.00 -0.29 0.00 -0.00 0.14 12 1 0.00 0.00 0.06 -0.00 -0.00 0.09 -0.00 -0.00 0.29 13 1 0.00 -0.00 0.05 -0.00 0.00 0.35 -0.00 0.00 0.10 14 1 0.00 -0.00 0.00 -0.00 0.00 0.25 -0.00 0.00 -0.16 15 1 -0.00 0.00 -0.05 0.00 -0.00 -0.33 0.00 0.00 -0.11 16 8 0.00 -0.00 -0.03 -0.00 0.00 0.38 -0.00 0.00 -0.04 17 1 0.10 0.48 0.39 0.11 -0.03 -0.18 -0.24 -0.26 0.09 18 1 -0.10 -0.48 0.39 -0.11 0.03 -0.18 0.24 0.26 0.09 19 1 0.00 0.00 -0.44 -0.00 -0.00 -0.20 -0.00 -0.00 0.65 4 5 6 A' A" A' Frequencies -- 173.2692 254.5953 338.1390 Red. masses -- 4.4635 4.1895 4.9051 Frc consts -- 0.0790 0.1600 0.3304 IR Inten -- 6.6522 0.2551 1.7097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.20 -0.00 0.00 0.00 -0.07 -0.07 0.28 -0.00 2 6 -0.03 0.07 0.00 -0.00 -0.00 0.10 -0.10 0.09 -0.00 3 7 0.13 0.10 0.00 -0.00 -0.00 0.31 -0.03 0.03 0.00 4 6 0.12 0.09 0.00 0.00 0.00 -0.09 -0.03 -0.11 -0.00 5 6 -0.00 0.10 0.00 0.00 0.00 -0.23 0.10 -0.15 0.00 6 6 -0.10 -0.02 -0.00 -0.00 0.00 -0.02 0.17 -0.11 -0.00 7 6 -0.05 -0.15 -0.00 0.00 -0.00 0.22 0.16 -0.10 -0.00 8 6 0.09 -0.15 -0.00 0.00 -0.00 -0.03 0.05 -0.09 0.00 9 6 0.17 -0.03 0.00 0.00 0.00 -0.22 -0.01 -0.15 0.00 10 1 0.27 -0.03 0.00 0.00 0.00 -0.29 -0.02 -0.14 0.00 11 1 0.14 -0.26 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 12 1 -0.11 -0.23 -0.00 -0.00 -0.00 0.52 0.19 -0.05 -0.00 13 1 -0.21 -0.01 -0.00 -0.00 0.00 0.00 0.19 -0.11 -0.00 14 1 -0.05 0.20 0.00 0.00 0.00 -0.34 0.15 -0.26 0.00 15 1 0.17 0.04 0.00 0.00 -0.00 0.37 -0.06 0.06 -0.00 16 8 -0.15 0.21 -0.00 -0.00 -0.00 -0.00 -0.19 0.19 0.00 17 1 -0.26 -0.24 -0.00 0.16 0.03 -0.08 0.07 0.32 0.00 18 1 -0.26 -0.24 0.00 -0.16 -0.03 -0.08 0.07 0.32 -0.00 19 1 0.04 -0.35 -0.00 -0.00 0.00 -0.24 -0.25 0.43 0.00 7 8 9 A' A" A" Frequencies -- 353.3974 416.3883 511.1171 Red. masses -- 4.5634 2.9722 2.3465 Frc consts -- 0.3358 0.3036 0.3612 IR Inten -- 0.5480 0.0355 32.0448 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.19 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 2 6 0.17 0.11 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.11 3 7 0.08 0.07 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 4 6 -0.10 -0.16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.25 5 6 -0.06 -0.17 -0.00 0.00 0.00 -0.21 -0.00 -0.00 0.01 6 6 0.04 -0.05 0.00 -0.00 0.00 0.21 -0.00 -0.00 -0.11 7 6 -0.01 0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.16 8 6 -0.11 0.09 -0.00 0.00 -0.00 -0.21 -0.00 0.00 -0.11 9 6 -0.18 -0.06 0.00 0.00 0.00 0.22 0.00 0.00 0.00 10 1 -0.32 -0.04 0.00 0.00 0.00 0.44 -0.00 0.00 -0.26 11 1 -0.15 0.18 -0.00 0.00 -0.00 -0.46 0.00 -0.00 -0.41 12 1 0.05 0.16 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.21 13 1 0.18 -0.07 0.00 -0.00 0.00 0.46 -0.00 -0.00 -0.39 14 1 -0.03 -0.25 -0.00 0.00 0.00 -0.45 -0.00 0.00 -0.27 15 1 -0.03 0.24 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.52 16 8 0.06 0.25 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 17 1 -0.08 -0.24 -0.00 -0.01 0.00 0.01 -0.17 0.04 0.07 18 1 -0.08 -0.24 0.00 0.01 -0.00 0.01 0.17 -0.04 0.07 19 1 0.30 -0.37 0.00 -0.00 0.00 0.01 -0.00 0.00 0.14 10 11 12 A" A' A" Frequencies -- 525.0663 537.4809 627.7538 Red. masses -- 1.4238 4.0229 2.2223 Frc consts -- 0.2313 0.6847 0.5160 IR Inten -- 28.2175 16.6610 4.4958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.20 -0.03 0.00 0.00 0.00 0.02 2 6 -0.00 0.00 0.07 -0.03 0.18 -0.00 0.00 -0.00 0.29 3 7 -0.00 0.00 -0.14 -0.14 0.14 0.00 0.00 -0.00 -0.07 4 6 -0.00 0.00 0.09 -0.12 0.06 -0.00 0.00 -0.00 0.02 5 6 0.00 0.00 0.01 0.04 0.04 -0.00 -0.00 -0.00 0.01 6 6 0.00 0.00 -0.03 0.09 0.04 0.00 -0.00 0.00 -0.02 7 6 0.00 -0.00 0.04 0.15 -0.08 -0.00 -0.00 0.00 0.03 8 6 0.00 -0.00 -0.03 0.02 -0.08 0.00 0.00 0.00 -0.03 9 6 -0.00 -0.00 0.00 -0.03 -0.11 -0.00 0.00 -0.00 0.03 10 1 0.00 -0.00 -0.10 0.09 -0.12 0.00 -0.00 -0.00 -0.06 11 1 -0.00 0.00 -0.12 -0.03 0.04 0.00 0.00 0.00 -0.14 12 1 0.00 -0.00 0.02 0.14 -0.09 -0.00 -0.00 -0.00 0.01 13 1 0.00 0.00 -0.17 0.01 0.05 0.00 0.00 0.00 -0.07 14 1 0.00 -0.00 -0.17 0.10 -0.10 0.00 -0.00 -0.00 0.00 15 1 -0.00 0.00 0.92 -0.16 0.17 -0.00 0.00 -0.00 -0.64 16 8 0.00 -0.00 -0.01 0.22 -0.10 -0.00 -0.00 0.00 -0.12 17 1 0.12 -0.04 -0.05 -0.49 -0.12 -0.01 0.41 -0.13 -0.15 18 1 -0.12 0.04 -0.05 -0.49 -0.12 0.01 -0.41 0.13 -0.15 19 1 0.00 -0.00 -0.10 0.13 -0.32 0.00 -0.00 0.00 -0.22 13 14 15 A' A' A" Frequencies -- 634.6486 671.7119 702.1014 Red. masses -- 6.3793 5.3108 2.0196 Frc consts -- 1.5139 1.4118 0.5866 IR Inten -- 0.7016 0.8849 35.1475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.30 -0.13 -0.00 0.00 -0.00 -0.00 2 6 -0.01 -0.03 -0.00 0.03 -0.08 -0.00 -0.00 -0.00 -0.01 3 7 0.03 -0.00 0.00 -0.19 -0.04 0.00 -0.00 -0.00 -0.01 4 6 -0.05 -0.14 -0.00 -0.17 0.13 0.00 -0.00 0.00 -0.12 5 6 -0.32 -0.05 -0.00 0.05 0.20 -0.00 -0.00 0.00 0.08 6 6 -0.08 0.32 0.00 0.05 0.19 0.00 0.00 0.00 -0.16 7 6 0.05 0.14 -0.00 0.17 -0.13 -0.00 0.00 -0.00 0.11 8 6 0.36 0.07 0.00 -0.05 -0.12 0.00 0.00 -0.00 -0.15 9 6 0.09 -0.29 -0.00 -0.08 -0.10 -0.00 -0.00 -0.00 0.10 10 1 -0.12 -0.27 0.00 0.13 -0.12 -0.00 0.00 -0.00 0.45 11 1 0.31 0.18 0.00 -0.13 0.06 -0.00 -0.00 0.00 0.05 12 1 -0.20 -0.21 -0.00 0.13 -0.19 -0.00 0.00 -0.00 0.59 13 1 0.11 0.30 0.00 -0.20 0.22 -0.00 -0.00 0.00 0.11 14 1 -0.27 -0.17 -0.00 0.12 0.05 -0.00 0.00 0.00 0.58 15 1 0.01 0.02 0.00 -0.21 -0.00 -0.00 -0.00 0.00 0.11 16 8 -0.02 -0.02 0.00 -0.12 0.08 -0.00 -0.00 0.00 0.00 17 1 0.03 0.02 0.00 0.39 -0.09 0.01 -0.01 0.00 0.00 18 1 0.03 0.02 -0.00 0.39 -0.09 -0.01 0.01 -0.00 0.00 19 1 -0.06 0.05 0.00 0.21 -0.05 0.00 0.00 -0.00 0.00 16 17 18 A" A" A' Frequencies -- 762.9887 838.4834 845.6963 Red. masses -- 1.7159 1.2662 4.6614 Frc consts -- 0.5885 0.5245 1.9642 IR Inten -- 55.5617 0.0012 0.9254 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 -0.14 0.02 -0.00 2 6 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.02 -0.08 0.00 3 7 -0.00 0.00 -0.04 -0.00 0.00 -0.00 0.34 0.05 -0.00 4 6 -0.00 0.00 0.19 0.00 0.00 0.02 0.03 -0.01 0.00 5 6 -0.00 -0.00 -0.09 -0.00 -0.00 -0.11 0.00 0.10 -0.00 6 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.05 0.02 0.18 -0.00 7 6 -0.00 -0.00 -0.12 0.00 0.00 0.03 0.10 -0.05 -0.00 8 6 0.00 -0.00 -0.00 0.00 0.00 0.08 -0.24 -0.07 0.00 9 6 0.00 0.00 -0.07 0.00 0.00 0.05 -0.16 -0.12 0.00 10 1 0.00 0.00 0.04 -0.00 0.00 -0.42 -0.16 -0.14 -0.00 11 1 0.00 -0.00 0.48 0.00 -0.00 -0.49 -0.37 0.19 -0.00 12 1 -0.00 -0.00 0.59 -0.00 -0.00 -0.21 0.13 0.01 0.00 13 1 0.00 -0.00 0.57 0.00 -0.00 0.33 -0.15 0.21 0.00 14 1 -0.00 -0.00 0.17 -0.00 -0.00 0.64 0.03 0.05 0.00 15 1 -0.00 -0.00 -0.05 -0.00 0.00 0.06 0.38 -0.00 -0.00 16 8 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.07 -0.00 17 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.07 0.10 0.02 18 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.07 0.10 -0.02 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.39 0.24 0.00 19 20 21 A" A' A" Frequencies -- 912.7913 958.6700 970.4898 Red. masses -- 1.4092 6.0371 1.3373 Frc consts -- 0.6918 3.2690 0.7421 IR Inten -- 6.2593 2.2047 0.2393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.20 -0.11 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.01 -0.24 0.06 -0.00 -0.00 0.00 0.00 3 7 -0.00 -0.00 -0.02 0.10 0.40 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.08 -0.04 0.10 -0.00 -0.00 0.00 0.02 5 6 0.00 0.00 -0.09 -0.10 -0.10 -0.00 -0.00 -0.00 0.06 6 6 0.00 0.00 0.05 0.03 -0.16 0.00 0.00 -0.00 -0.12 7 6 -0.00 0.00 0.09 0.05 0.01 -0.00 0.00 0.00 0.07 8 6 -0.00 0.00 -0.04 0.03 0.03 -0.00 0.00 0.00 0.03 9 6 0.00 -0.00 -0.10 0.00 -0.00 0.00 0.00 -0.00 -0.07 10 1 0.00 -0.00 0.58 0.00 -0.00 -0.00 0.00 -0.00 0.36 11 1 -0.00 0.00 0.25 0.02 0.06 0.00 0.00 0.00 -0.15 12 1 -0.00 0.00 -0.51 0.15 0.14 0.00 0.00 0.00 -0.40 13 1 0.00 0.00 -0.29 0.20 -0.18 -0.00 0.00 -0.00 0.72 14 1 0.00 0.00 0.48 -0.10 -0.11 0.00 -0.00 -0.00 -0.37 15 1 -0.00 -0.00 -0.01 0.14 0.35 0.00 0.00 0.00 -0.02 16 8 0.00 0.00 -0.00 -0.12 -0.22 0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.00 0.00 0.38 -0.05 0.01 -0.00 0.00 0.00 18 1 0.00 -0.00 0.00 0.38 -0.05 -0.01 0.00 -0.00 0.00 19 1 -0.00 0.00 0.01 0.13 -0.03 -0.00 -0.00 0.00 0.00 22 23 24 A" A' A' Frequencies -- 996.3609 1012.7966 1019.7303 Red. masses -- 1.2863 2.1904 3.1480 Frc consts -- 0.7524 1.3238 1.9286 IR Inten -- 0.8835 11.1606 9.9011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.12 -0.00 0.07 0.12 0.00 2 6 -0.00 0.00 -0.00 -0.08 0.05 0.00 -0.04 0.02 -0.00 3 7 0.00 -0.00 0.01 0.04 -0.03 -0.00 0.04 -0.06 -0.00 4 6 0.00 -0.00 -0.01 0.04 -0.02 -0.00 0.04 -0.02 0.00 5 6 0.00 -0.00 -0.00 0.12 0.05 0.00 -0.20 -0.11 0.00 6 6 0.00 0.00 -0.03 -0.00 0.02 -0.00 0.01 0.10 -0.00 7 6 -0.00 0.00 0.07 -0.11 0.09 -0.00 0.17 -0.12 0.00 8 6 -0.00 -0.00 -0.11 -0.03 -0.01 0.00 -0.08 -0.05 0.00 9 6 -0.00 -0.00 0.08 -0.02 -0.15 -0.00 0.03 0.22 -0.00 10 1 -0.00 -0.00 -0.54 -0.04 -0.16 0.00 0.07 0.22 0.00 11 1 -0.00 0.00 0.69 -0.04 0.01 -0.00 -0.07 -0.05 -0.00 12 1 -0.00 0.00 -0.41 -0.10 0.11 0.00 0.16 -0.14 -0.00 13 1 0.00 0.00 0.20 0.02 0.02 0.00 0.02 0.09 0.00 14 1 0.00 -0.00 -0.05 0.11 0.08 -0.00 -0.16 -0.20 -0.00 15 1 0.00 -0.00 0.00 0.14 -0.19 0.00 0.11 -0.16 0.00 16 8 -0.00 -0.00 0.00 -0.06 -0.04 -0.00 -0.04 -0.02 0.00 17 1 0.01 -0.00 -0.00 -0.31 -0.10 -0.07 -0.31 -0.08 -0.06 18 1 -0.01 0.00 -0.00 -0.31 -0.10 0.07 -0.31 -0.08 0.06 19 1 0.00 -0.00 -0.01 0.65 -0.36 0.00 0.53 -0.30 -0.00 25 26 27 A' A" A' Frequencies -- 1051.3117 1051.6715 1111.1357 Red. masses -- 2.0543 1.6942 1.5623 Frc consts -- 1.3378 1.1040 1.1364 IR Inten -- 5.5879 5.7094 8.9669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.00 -0.00 -0.00 -0.17 -0.01 0.01 0.00 2 6 -0.00 0.01 -0.00 -0.00 0.00 0.18 0.02 -0.01 -0.00 3 7 -0.02 0.02 0.00 -0.00 0.00 -0.02 -0.02 -0.04 0.00 4 6 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 0.05 -0.00 5 6 0.00 -0.08 -0.00 -0.00 -0.00 0.00 -0.11 0.03 -0.00 6 6 0.09 0.14 0.00 0.00 0.00 0.00 -0.00 -0.08 0.00 7 6 -0.12 0.09 -0.00 -0.00 0.00 0.00 0.06 0.07 -0.00 8 6 -0.12 -0.13 0.00 -0.00 -0.00 -0.00 -0.06 -0.01 -0.00 9 6 0.09 0.01 -0.00 0.00 0.00 0.00 0.06 -0.09 0.00 10 1 0.47 -0.03 0.00 0.00 -0.00 -0.02 0.50 -0.14 -0.00 11 1 0.03 -0.46 -0.00 0.00 -0.00 0.01 -0.17 0.20 -0.00 12 1 -0.12 0.12 0.00 -0.00 0.00 -0.00 0.35 0.47 0.00 13 1 0.49 0.10 -0.00 0.00 0.00 -0.00 0.17 -0.11 -0.00 14 1 0.14 -0.38 0.00 0.00 -0.00 -0.01 -0.28 0.38 0.00 15 1 -0.04 0.05 -0.00 -0.00 0.00 0.01 0.00 -0.08 -0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 17 1 0.09 0.02 0.02 -0.53 0.30 0.17 -0.03 0.00 -0.00 18 1 0.09 0.02 -0.02 0.53 -0.30 0.17 -0.03 0.00 0.00 19 1 -0.11 0.06 -0.00 -0.00 0.00 0.37 -0.01 0.00 -0.00 28 29 30 A' A' A' Frequencies -- 1183.8206 1203.4994 1233.9733 Red. masses -- 1.1267 1.1527 3.5956 Frc consts -- 0.9303 0.9837 3.2257 IR Inten -- 0.9034 8.8653 31.6577 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 0.03 -0.12 0.00 2 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.20 0.24 -0.00 3 7 -0.01 0.00 -0.00 -0.02 0.01 0.00 -0.10 -0.04 0.00 4 6 0.01 -0.00 0.00 0.03 -0.03 0.00 0.22 -0.16 -0.00 5 6 0.01 -0.02 0.00 -0.03 0.05 -0.00 0.02 -0.03 -0.00 6 6 -0.05 0.01 -0.00 0.05 0.01 0.00 -0.02 0.08 0.00 7 6 0.04 0.06 0.00 0.01 -0.00 -0.00 0.02 -0.02 -0.00 8 6 0.02 -0.05 -0.00 0.00 -0.05 -0.00 -0.10 0.00 0.00 9 6 -0.01 -0.00 -0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 10 1 -0.20 0.02 0.00 -0.50 0.05 -0.00 -0.20 -0.00 -0.00 11 1 0.20 -0.44 0.00 0.17 -0.42 0.00 -0.23 0.28 -0.00 12 1 0.37 0.53 -0.00 0.04 0.03 0.00 0.01 -0.02 0.00 13 1 -0.50 0.06 0.00 0.47 -0.04 -0.00 -0.22 0.11 -0.00 14 1 0.09 -0.19 -0.00 -0.23 0.50 0.00 -0.10 0.25 0.00 15 1 0.00 -0.01 0.00 -0.05 0.06 -0.00 0.08 -0.33 0.00 16 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.08 0.02 0.00 17 1 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.39 0.10 0.08 18 1 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.39 0.10 -0.08 19 1 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.11 0.04 0.00 31 32 33 A' A' A' Frequencies -- 1263.0251 1334.6975 1358.4793 Red. masses -- 2.2165 4.0297 1.5673 Frc consts -- 2.0833 4.2295 1.7041 IR Inten -- 101.0412 123.9687 8.1810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 -0.07 0.09 0.00 0.08 -0.12 -0.00 -0.01 0.03 0.00 3 7 0.06 -0.10 -0.00 -0.12 0.09 -0.00 0.03 -0.01 -0.00 4 6 -0.06 0.20 0.00 0.28 0.15 0.00 -0.02 -0.03 0.00 5 6 -0.02 -0.04 0.00 0.06 -0.16 0.00 0.07 -0.10 0.00 6 6 -0.05 -0.05 -0.00 -0.18 0.04 -0.00 -0.03 0.02 -0.00 7 6 0.03 0.04 0.00 0.08 0.12 0.00 0.07 0.09 0.00 8 6 0.07 -0.05 0.00 0.02 -0.18 -0.00 0.03 -0.02 0.00 9 6 -0.12 -0.01 -0.00 -0.10 -0.02 -0.00 -0.12 0.04 -0.00 10 1 -0.09 -0.01 0.00 -0.33 0.00 0.00 0.57 -0.03 0.00 11 1 0.10 -0.10 0.00 -0.31 0.51 0.00 0.15 -0.28 0.00 12 1 -0.06 -0.09 -0.00 -0.09 -0.10 -0.00 -0.20 -0.28 -0.00 13 1 0.37 -0.10 0.00 0.26 -0.01 0.00 -0.26 0.04 0.00 14 1 0.04 -0.21 -0.00 0.05 -0.13 -0.00 -0.21 0.52 -0.00 15 1 0.41 -0.66 0.00 -0.20 0.21 0.00 -0.07 0.14 0.00 16 8 0.05 0.03 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 -0.00 17 1 0.15 0.07 0.04 -0.16 -0.06 -0.02 0.02 0.01 0.01 18 1 0.15 0.07 -0.04 -0.16 -0.06 0.02 0.02 0.01 -0.01 19 1 -0.03 -0.00 -0.00 -0.06 0.07 0.00 -0.00 0.00 -0.00 34 35 36 A' A' A" Frequencies -- 1400.8707 1468.8349 1471.5377 Red. masses -- 1.2372 1.9313 1.0442 Frc consts -- 1.4305 2.4549 1.3323 IR Inten -- 34.2570 120.2597 7.1262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.07 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.05 2 6 0.02 -0.02 -0.00 -0.02 0.08 0.00 -0.00 0.00 -0.03 3 7 -0.01 0.01 0.00 0.06 -0.07 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.07 -0.07 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.08 0.02 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 -0.13 0.05 -0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.04 -0.07 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.01 0.00 0.10 -0.08 0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 -0.04 0.08 -0.00 -0.00 0.00 -0.00 10 1 0.01 0.00 -0.00 0.13 0.07 0.00 0.00 0.00 -0.00 11 1 -0.01 0.01 -0.00 -0.08 0.35 0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 0.31 0.42 -0.00 0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 0.47 -0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.09 0.03 -0.00 0.00 0.00 0.00 15 1 -0.02 0.03 -0.00 -0.23 0.39 -0.00 -0.00 0.00 0.02 16 8 0.00 0.01 0.00 -0.02 -0.03 -0.00 -0.00 -0.00 0.00 17 1 0.48 -0.23 -0.31 0.06 0.12 0.08 0.43 0.24 0.05 18 1 0.48 -0.23 0.31 0.06 0.12 -0.08 -0.43 -0.24 0.05 19 1 0.33 -0.32 0.00 0.08 -0.09 -0.00 0.00 -0.00 0.71 37 38 39 A' A' A' Frequencies -- 1490.0573 1530.9985 1556.1417 Red. masses -- 1.1126 2.1881 2.0341 Frc consts -- 1.4554 3.0218 2.9022 IR Inten -- 12.3691 63.1456 287.7017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 2 6 0.04 -0.04 0.00 -0.00 0.00 -0.00 -0.03 0.11 0.00 3 7 -0.01 0.02 0.00 -0.03 0.01 0.00 0.07 -0.15 -0.00 4 6 0.01 0.01 -0.00 0.14 -0.07 -0.00 -0.02 0.07 0.00 5 6 -0.01 -0.00 0.00 -0.02 0.13 -0.00 -0.04 0.05 -0.00 6 6 0.02 -0.01 0.00 -0.13 -0.04 0.00 -0.00 -0.07 0.00 7 6 0.01 0.02 -0.00 0.10 -0.04 -0.00 0.08 0.12 0.00 8 6 -0.01 0.00 0.00 -0.05 0.15 -0.00 -0.06 -0.03 0.00 9 6 0.01 -0.01 0.00 -0.10 -0.05 0.00 0.09 -0.03 -0.00 10 1 -0.04 -0.01 -0.00 0.38 -0.11 -0.00 -0.30 0.01 0.00 11 1 -0.00 -0.03 -0.00 0.23 -0.45 -0.00 -0.06 -0.07 0.00 12 1 -0.05 -0.06 0.00 0.05 -0.14 0.00 -0.21 -0.28 -0.00 13 1 -0.07 -0.00 -0.00 0.42 -0.11 -0.00 -0.08 -0.08 0.00 14 1 -0.01 -0.01 0.00 0.25 -0.44 0.00 0.06 -0.19 0.00 15 1 -0.01 0.02 -0.00 -0.08 0.09 -0.00 -0.45 0.66 0.00 16 8 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 17 1 0.11 0.49 0.32 0.01 0.01 0.01 0.04 -0.03 -0.02 18 1 0.11 0.49 -0.32 0.01 0.01 -0.01 0.04 -0.03 0.02 19 1 0.37 -0.37 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 40 41 42 A' A' A' Frequencies -- 1632.6621 1641.3193 1742.8815 Red. masses -- 4.5258 5.3329 7.9381 Frc consts -- 7.1079 8.4644 14.2071 IR Inten -- 43.2699 42.9735 241.2289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.04 -0.02 -0.00 2 6 0.00 0.06 -0.00 -0.04 -0.00 -0.00 0.51 0.39 0.00 3 7 0.01 -0.11 0.00 -0.01 -0.01 -0.00 -0.09 0.01 -0.00 4 6 0.18 0.25 -0.00 0.16 -0.12 0.00 0.04 -0.02 0.00 5 6 -0.06 -0.16 0.00 -0.20 0.24 -0.00 -0.02 0.02 0.00 6 6 0.17 0.08 -0.00 0.26 -0.11 0.00 0.02 -0.01 -0.00 7 6 -0.17 -0.22 -0.00 -0.10 0.10 -0.00 -0.00 0.01 -0.00 8 6 0.04 0.17 -0.00 0.17 -0.23 -0.00 0.00 -0.02 0.00 9 6 -0.15 -0.10 0.00 -0.25 0.11 0.00 -0.01 0.01 -0.00 10 1 0.12 -0.15 0.00 0.37 0.05 0.00 -0.10 0.02 0.00 11 1 0.19 -0.12 -0.00 -0.09 0.34 0.00 -0.02 0.03 0.00 12 1 0.19 0.28 0.00 -0.15 0.05 0.00 -0.02 -0.01 -0.00 13 1 -0.19 0.13 0.00 -0.36 -0.06 0.00 -0.03 -0.01 0.00 14 1 -0.17 0.09 0.00 0.10 -0.41 -0.00 0.00 -0.04 -0.00 15 1 -0.37 0.50 -0.00 -0.05 0.07 0.00 0.27 -0.51 -0.00 16 8 -0.01 -0.02 0.00 0.02 0.01 0.00 -0.30 -0.25 -0.00 17 1 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.07 -0.06 -0.06 18 1 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.06 0.06 19 1 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.19 0.13 -0.00 43 44 45 A' A' A" Frequencies -- 3041.4962 3112.2177 3113.1916 Red. masses -- 1.0351 1.1031 1.1007 Frc consts -- 5.6417 6.2953 6.2855 IR Inten -- 9.7062 15.7286 3.4572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.00 -0.03 -0.09 -0.00 0.00 0.00 -0.09 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 7 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 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 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 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 16 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 0.07 -0.30 0.43 -0.08 0.25 -0.39 0.11 -0.41 0.56 18 1 0.07 -0.30 -0.43 -0.08 0.25 0.39 -0.11 0.41 0.56 19 1 0.43 0.50 0.00 0.49 0.56 -0.00 -0.00 -0.00 -0.02 46 47 48 A' A' A' Frequencies -- 3145.4366 3165.8706 3174.9628 Red. masses -- 1.0881 1.0870 1.0917 Frc consts -- 6.3429 6.4187 6.4840 IR Inten -- 12.5215 0.1791 19.6797 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 7 -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 -0.07 -0.03 -0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 6 6 0.00 0.02 0.00 0.00 0.03 -0.00 -0.01 -0.06 -0.00 7 6 0.00 -0.00 0.00 0.04 -0.03 -0.00 -0.01 0.01 -0.00 8 6 -0.00 -0.00 0.00 -0.05 -0.02 -0.00 -0.05 -0.02 -0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 -0.01 0.00 -0.01 -0.06 0.00 -0.01 -0.05 0.00 11 1 0.04 0.02 0.00 0.62 0.28 0.00 0.56 0.26 0.00 12 1 -0.06 0.04 -0.00 -0.49 0.35 -0.00 0.16 -0.12 -0.00 13 1 -0.03 -0.28 0.00 -0.04 -0.36 0.00 0.08 0.73 0.00 14 1 0.86 0.40 -0.00 -0.17 -0.08 -0.00 0.18 0.08 -0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 49 50 51 A' A' A' Frequencies -- 3189.0792 3242.1962 3623.3960 Red. masses -- 1.0966 1.0921 1.0765 Frc consts -- 6.5708 6.7639 8.3269 IR Inten -- 14.9071 5.7519 19.6709 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 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.04 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.01 0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.06 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.03 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.01 -0.09 -0.00 0.00 0.00 0.00 10 1 -0.01 -0.04 -0.00 0.10 0.99 0.00 -0.00 -0.00 0.00 11 1 0.34 0.16 -0.00 0.08 0.03 0.00 0.00 0.00 0.00 12 1 0.63 -0.45 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.06 -0.49 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 14 1 -0.10 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.84 0.54 0.00 16 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 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: 135.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 482.812289 2315.540460 2787.206435 X -0.668658 0.743570 0.000000 Y 0.743570 0.668658 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17939 0.03741 0.03108 Rotational constants (GHZ): 3.73798 0.77940 0.64751 Zero-point vibrational energy 405358.7 (Joules/Mol) 96.88305 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.17 63.59 130.06 249.30 366.31 (Kelvin) 486.51 508.46 599.09 735.38 755.45 773.32 903.20 913.12 966.44 1010.17 1097.77 1206.39 1216.77 1313.30 1379.31 1396.32 1433.54 1457.19 1467.16 1512.60 1513.12 1598.68 1703.25 1731.57 1775.41 1817.21 1920.33 1954.55 2015.54 2113.33 2117.21 2143.86 2202.77 2238.94 2349.04 2361.49 2507.62 4376.03 4477.79 4479.19 4525.58 4554.98 4568.06 4588.37 4664.80 5213.26 Zero-point correction= 0.154393 (Hartree/Particle) Thermal correction to Energy= 0.163611 Thermal correction to Enthalpy= 0.164555 Thermal correction to Gibbs Free Energy= 0.118676 Sum of electronic and zero-point Energies= -440.247549 Sum of electronic and thermal Energies= -440.238331 Sum of electronic and thermal Enthalpies= -440.237387 Sum of electronic and thermal Free Energies= -440.283265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.667 34.185 96.559 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.523 Vibrational 100.890 28.224 26.422 Vibration 1 0.594 1.982 5.379 Vibration 2 0.595 1.980 5.061 Vibration 3 0.602 1.956 3.652 Vibration 4 0.627 1.875 2.400 Vibration 5 0.665 1.755 1.699 Vibration 6 0.718 1.599 1.221 Vibration 7 0.730 1.568 1.151 Vibration 8 0.780 1.435 0.904 Vibration 9 0.866 1.225 0.631 Vibration 10 0.880 1.195 0.598 Vibration 11 0.893 1.167 0.571 Q Log10(Q) Ln(Q) Total Bot 0.258655D-54 -54.587279 -125.691854 Total V=0 0.268224D+17 16.428497 37.828013 Vib (Bot) 0.663424D-68 -68.178209 -156.986127 Vib (Bot) 1 0.549667D+01 0.740099 1.704142 Vib (Bot) 2 0.467950D+01 0.670199 1.543191 Vib (Bot) 3 0.227441D+01 0.356868 0.821719 Vib (Bot) 4 0.116183D+01 0.065141 0.149994 Vib (Bot) 5 0.764913D+00 -0.116388 -0.267993 Vib (Bot) 6 0.549782D+00 -0.259809 -0.598233 Vib (Bot) 7 0.520918D+00 -0.283230 -0.652162 Vib (Bot) 8 0.422857D+00 -0.373807 -0.860722 Vib (Bot) 9 0.318370D+00 -0.497068 -1.144542 Vib (Bot) 10 0.305985D+00 -0.514300 -1.184219 Vib (Bot) 11 0.295474D+00 -0.529480 -1.219173 Vib (V=0) 0.687967D+03 2.837567 6.533740 Vib (V=0) 1 0.601936D+01 0.779550 1.794981 Vib (V=0) 2 0.520613D+01 0.716515 1.649837 Vib (V=0) 3 0.282872D+01 0.451589 1.039823 Vib (V=0) 4 0.176485D+01 0.246707 0.568065 Vib (V=0) 5 0.141383D+01 0.150398 0.346305 Vib (V=0) 6 0.124314D+01 0.094521 0.217642 Vib (V=0) 7 0.122205D+01 0.087089 0.200530 Vib (V=0) 8 0.115483D+01 0.062520 0.143957 Vib (V=0) 9 0.109276D+01 0.038523 0.088703 Vib (V=0) 10 0.108620D+01 0.035909 0.082683 Vib (V=0) 11 0.108078D+01 0.033737 0.077683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.616999D+08 7.790285 17.937793 Rotational 0.631896D+06 5.800646 13.356480 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007942 0.000000000 -0.000004504 2 6 -0.000004660 -0.000000000 0.000006023 3 7 0.000009156 0.000000000 0.000008243 4 6 -0.000003442 -0.000000000 0.000000923 5 6 -0.000001089 -0.000000000 0.000000897 6 6 0.000008375 0.000000000 -0.000009644 7 6 0.000000031 -0.000000000 0.000003416 8 6 0.000002503 0.000000000 -0.000002232 9 6 -0.000008203 -0.000000000 0.000010366 10 1 -0.000002410 -0.000000000 -0.000000483 11 1 0.000000651 0.000000000 -0.000000186 12 1 0.000000220 0.000000000 -0.000000073 13 1 -0.000000001 0.000000000 -0.000000524 14 1 -0.000001322 -0.000000000 0.000002598 15 1 -0.000001326 -0.000000000 0.000000066 16 8 0.000007332 0.000000000 -0.000010911 17 1 -0.000011331 0.000041777 -0.000004207 18 1 -0.000011331 -0.000041777 -0.000004207 19 1 0.000008905 0.000000000 0.000004438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041777 RMS 0.000009119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035902 RMS 0.000009008 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 --- 0.00010 0.00216 0.00571 0.01312 0.01602 Eigenvalues --- 0.01688 0.01892 0.02257 0.02323 0.02418 Eigenvalues --- 0.02590 0.02795 0.02908 0.03891 0.05283 Eigenvalues --- 0.05753 0.10871 0.11311 0.11805 0.12100 Eigenvalues --- 0.12338 0.12540 0.12814 0.13840 0.14346 Eigenvalues --- 0.17638 0.19213 0.19539 0.20476 0.22230 Eigenvalues --- 0.22545 0.27223 0.30393 0.33725 0.33729 Eigenvalues --- 0.34133 0.34485 0.35075 0.35462 0.35710 Eigenvalues --- 0.35769 0.36035 0.38986 0.40768 0.41760 Eigenvalues --- 0.45696 0.46183 0.46965 0.49886 0.53367 Eigenvalues --- 0.80295 Angle between quadratic step and forces= 42.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011805 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.75D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86982 0.00001 0.00000 0.00001 0.00001 2.86984 R2 2.06163 -0.00003 0.00000 -0.00007 -0.00007 2.06156 R3 2.06163 -0.00003 0.00000 -0.00007 -0.00007 2.06156 R4 2.06195 0.00001 0.00000 0.00001 0.00001 2.06196 R5 2.59877 0.00001 0.00000 0.00001 0.00001 2.59878 R6 2.30001 -0.00001 0.00000 -0.00002 -0.00002 2.30000 R7 2.66655 0.00000 0.00000 -0.00001 -0.00001 2.66654 R8 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90434 R9 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R10 2.64174 0.00001 0.00000 0.00001 0.00001 2.64176 R11 2.62027 -0.00001 0.00000 -0.00002 -0.00002 2.62025 R12 2.05145 -0.00000 0.00000 -0.00001 -0.00001 2.05145 R13 2.62983 0.00000 0.00000 0.00001 0.00001 2.62985 R14 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R15 2.62659 0.00001 0.00000 0.00001 0.00001 2.62660 R16 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 R17 2.62899 0.00000 0.00000 0.00001 0.00001 2.62899 R18 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R19 2.03723 0.00000 0.00000 0.00001 0.00001 2.03724 A1 1.89314 0.00001 0.00000 0.00007 0.00007 1.89321 A2 1.89314 0.00001 0.00000 0.00007 0.00007 1.89321 A3 1.99271 -0.00001 0.00000 0.00001 0.00001 1.99272 A4 1.87659 -0.00004 0.00000 -0.00044 -0.00044 1.87616 A5 1.90246 0.00001 0.00000 0.00013 0.00013 1.90259 A6 1.90246 0.00001 0.00000 0.00013 0.00013 1.90259 A7 2.00123 -0.00000 0.00000 -0.00001 -0.00001 2.00123 A8 2.11771 -0.00001 0.00000 0.00001 0.00001 2.11771 A9 2.16425 0.00001 0.00000 -0.00000 -0.00000 2.16425 A10 2.25898 0.00002 0.00000 0.00005 0.00005 2.25903 A11 2.02180 -0.00001 0.00000 -0.00002 -0.00002 2.02178 A12 2.00241 -0.00001 0.00000 -0.00002 -0.00002 2.00238 A13 2.04410 -0.00003 0.00000 -0.00008 -0.00008 2.04402 A14 2.15550 0.00003 0.00000 0.00007 0.00007 2.15557 A15 2.08358 0.00000 0.00000 0.00001 0.00001 2.08359 A16 2.10465 0.00001 0.00000 0.00003 0.00003 2.10468 A17 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A18 2.09003 -0.00000 0.00000 -0.00002 -0.00002 2.09001 A19 2.09808 -0.00000 0.00000 -0.00003 -0.00003 2.09805 A20 2.08525 0.00000 0.00000 0.00001 0.00001 2.08526 A21 2.09986 0.00000 0.00000 0.00001 0.00001 2.09988 A22 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A23 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10079 A24 2.10292 -0.00000 0.00000 -0.00001 -0.00001 2.10292 A25 2.11780 0.00000 0.00000 0.00003 0.00003 2.11782 A26 2.09242 -0.00000 0.00000 -0.00002 -0.00002 2.09240 A27 2.07296 -0.00000 0.00000 -0.00001 -0.00001 2.07296 A28 2.08279 -0.00001 0.00000 -0.00004 -0.00004 2.08275 A29 2.08709 0.00000 0.00000 0.00001 0.00001 2.08710 A30 2.11331 0.00000 0.00000 0.00003 0.00003 2.11333 D1 2.12495 0.00001 0.00000 0.00022 0.00022 2.12517 D2 -1.01665 0.00001 0.00000 0.00022 0.00022 -1.01643 D3 -2.12495 -0.00001 0.00000 -0.00022 -0.00022 -2.12517 D4 1.01665 -0.00001 0.00000 -0.00022 -0.00022 1.01643 D5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D11 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D25 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-2.100149D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5186 -DE/DX = 0.0 ! ! R2 R(1,17) 1.091 -DE/DX = 0.0 ! ! R3 R(1,18) 1.091 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3752 -DE/DX = 0.0 ! ! R6 R(2,16) 1.2171 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0077 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3999 -DE/DX = 0.0 ! ! R10 R(4,9) 1.398 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3866 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0856 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3916 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3899 -DE/DX = 0.0 ! ! R16 R(7,12) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3912 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0837 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0781 -DE/DX = 0.0 ! ! A1 A(2,1,17) 108.4689 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.4689 -DE/DX = 0.0 ! ! A3 A(2,1,19) 114.174 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.5208 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.0031 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.0031 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6622 -DE/DX = 0.0 ! ! A8 A(1,2,16) 121.3356 -DE/DX = 0.0 ! ! A9 A(3,2,16) 124.0021 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.4298 -DE/DX = 0.0 ! ! A11 A(2,3,15) 115.8407 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.7295 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.1185 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.501 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.3805 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5876 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.6628 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.7496 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2108 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.476 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.3131 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.1453 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.366 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.4887 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.3409 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.887 -DE/DX = 0.0 ! ! A27 A(9,8,11) 118.7721 -DE/DX = 0.0 ! ! A28 A(4,9,8) 119.3349 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.5815 -DE/DX = 0.0 ! ! A30 A(8,9,10) 121.0836 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 121.7504 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -58.2496 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -121.7504 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 58.2496 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.137996D+01 0.350750D+01 0.116998D+02 x 0.120018D+01 0.305056D+01 0.101756D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.681057D+00 -0.173107D+01 -0.577424D+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 0.108634D+03 0.160978D+02 0.179113D+02 aniso 0.779688D+02 0.115538D+02 0.128553D+02 xx 0.120100D+03 0.177970D+02 0.198018D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.634215D+02 0.939810D+01 0.104568D+02 zx 0.192142D+02 0.284725D+01 0.316799D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.142379D+03 0.210984D+02 0.234752D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000003 0.00000000 6 2.49596075 -0.00000005 -1.41635907 7 4.60466489 -0.00000007 0.10250478 6 7.18267616 -0.00000010 -0.57890651 6 8.95022436 -0.00000011 1.38938847 6 11.51937321 -0.00000014 0.87431734 6 12.37010581 -0.00000015 -1.61411190 6 10.61323983 -0.00000013 -3.56665087 6 8.02945189 -0.00000011 -3.08126124 1 6.67361152 -0.00000009 -4.60178634 1 11.25057125 -0.00000014 -5.51282396 1 14.37558512 -0.00000017 -2.02183031 1 12.85758884 -0.00000015 2.42396826 1 8.30224079 -0.00000011 3.33581718 1 4.27647059 -0.00000007 1.97835774 8 2.56669846 -0.00000005 -3.71528364 1 -1.07586643 1.66281172 -0.57261358 1 -1.07586646 -1.66281175 -0.57261358 1 0.19401938 -0.00000003 2.05280303 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.137996D+01 0.350750D+01 0.116998D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.137996D+01 0.350750D+01 0.116998D+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 0.108634D+03 0.160978D+02 0.179113D+02 aniso 0.779688D+02 0.115538D+02 0.128553D+02 xx 0.153448D+03 0.227386D+02 0.253001D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.634215D+02 0.939810D+01 0.104568D+02 zx 0.290766D+00 0.430871D-01 0.479409D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.109032D+03 0.161568D+02 0.179769D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H9N1O1\BESSELMAN\04-A ug-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C8H9ON acetanilide Cs\\0,1\C,0.,0.0000000135,0.\C,0.,- 0.0000000032,1.518645763\N,1.2497655806,0.000000011,2.09247602\C,1.609 4462321,0.0000000019,3.4569401576\C,2.9769587601,0.000000021,3.7563802 897\C,3.4108810838,0.0000000137,5.0733229521\C,2.4877923067,-0.0000000 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E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 33 minutes 54.1 seconds. Elapsed time: 0 days 0 hours 34 minutes 1.5 seconds. File lengths (MBytes): RWF= 170 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 12:00:17 2024.