Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262002/Gau-174274.inp" -scrdir="/scratch/webmo-1704971/262002/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 174275. 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 17-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C8H8O3 vanillin 2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 7 A9 8 D8 0 O 11 B11 6 A10 7 D9 0 H 11 B12 6 A11 7 D10 0 H 5 B13 6 A12 7 D11 0 O 4 B14 5 A13 6 D12 0 H 15 B15 4 A14 5 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.4251 B2 1.36373 B3 1.41193 B4 1.3779 B5 1.40144 B6 1.39251 B7 1.38917 B8 1.08105 B9 1.08409 B10 1.47316 B11 1.21123 B12 1.11069 B13 1.08258 B14 1.3602 B15 0.96731 B16 1.08731 B17 1.09288 B18 1.09288 A1 118.69028 A2 113.91098 A3 119.81372 A4 119.95363 A5 120.00595 A6 120.38201 A7 120.61866 A8 119.78494 A9 119.36487 A10 125.24867 A11 114.37051 A12 119.94708 A13 120.15775 A14 108.31038 A15 105.93749 A16 110.90329 A17 110.90329 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 0. D10 -180. D11 180. D12 180. D13 180. D14 180. D15 -61.16506 D16 61.16506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4251 estimate D2E/DX2 ! ! R2 R(1,17) 1.0873 estimate D2E/DX2 ! ! R3 R(1,18) 1.0929 estimate D2E/DX2 ! ! R4 R(1,19) 1.0929 estimate D2E/DX2 ! ! R5 R(2,3) 1.3637 estimate D2E/DX2 ! ! R6 R(3,4) 1.4119 estimate D2E/DX2 ! ! R7 R(3,8) 1.3892 estimate D2E/DX2 ! ! R8 R(4,5) 1.3779 estimate D2E/DX2 ! ! R9 R(4,15) 1.3602 estimate D2E/DX2 ! ! R10 R(5,6) 1.4014 estimate D2E/DX2 ! ! R11 R(5,14) 1.0826 estimate D2E/DX2 ! ! R12 R(6,7) 1.3925 estimate D2E/DX2 ! ! R13 R(6,11) 1.4732 estimate D2E/DX2 ! ! R14 R(7,8) 1.3921 estimate D2E/DX2 ! ! R15 R(7,10) 1.0841 estimate D2E/DX2 ! ! R16 R(8,9) 1.0811 estimate D2E/DX2 ! ! R17 R(11,12) 1.2112 estimate D2E/DX2 ! ! R18 R(11,13) 1.1107 estimate D2E/DX2 ! ! R19 R(15,16) 0.9673 estimate D2E/DX2 ! ! A1 A(2,1,17) 105.9375 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.9033 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.9033 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.5881 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.5881 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.8413 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.6903 estimate D2E/DX2 ! ! A8 A(2,3,4) 113.911 estimate D2E/DX2 ! ! A9 A(2,3,8) 125.707 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.382 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.8137 estimate D2E/DX2 ! ! A12 A(3,4,15) 120.0285 estimate D2E/DX2 ! ! A13 A(5,4,15) 120.1577 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.9536 estimate D2E/DX2 ! ! A15 A(4,5,14) 120.0993 estimate D2E/DX2 ! ! A16 A(6,5,14) 119.9471 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.006 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.6292 estimate D2E/DX2 ! ! A19 A(7,6,11) 119.3649 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.4838 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.7849 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.7313 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.3609 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.6187 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0204 estimate D2E/DX2 ! ! A26 A(6,11,12) 125.2487 estimate D2E/DX2 ! ! A27 A(6,11,13) 114.3705 estimate D2E/DX2 ! ! A28 A(12,11,13) 120.3808 estimate D2E/DX2 ! ! A29 A(4,15,16) 108.3104 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -61.1651 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 61.1651 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,15) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,15) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,14) 180.0 estimate D2E/DX2 ! ! D16 D(15,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(15,4,5,14) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,15,16) 0.0 estimate D2E/DX2 ! ! D19 D(5,4,15,16) 180.0 estimate D2E/DX2 ! ! D20 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D22 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(14,5,6,11) 0.0 estimate D2E/DX2 ! ! D24 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D25 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D26 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D27 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(5,6,11,13) 0.0 estimate D2E/DX2 ! ! D30 D(7,6,11,12) 0.0 estimate D2E/DX2 ! ! D31 D(7,6,11,13) 180.0 estimate D2E/DX2 ! ! D32 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D35 D(10,7,8,9) 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= 93 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 8 0 0.000000 0.000000 1.425095 3 6 0 1.196301 0.000000 2.079787 4 6 0 1.078662 0.000000 3.486811 5 6 0 2.212958 0.000000 4.269105 6 6 0 3.478370 0.000000 3.666799 7 6 0 3.588899 0.000000 2.278678 8 6 0 2.449075 0.000000 1.479485 9 1 0 2.543595 0.000000 0.402571 10 1 0 4.569549 0.000000 1.816543 11 6 0 4.700864 0.000000 4.488822 12 8 0 5.832903 0.000000 4.058035 13 1 0 4.516650 0.000000 5.584127 14 1 0 2.128138 0.000000 5.348355 15 8 0 -0.151585 0.000000 4.067013 16 1 0 -0.818169 0.000000 3.366043 17 1 0 -1.045515 0.000000 -0.298563 18 1 0 0.492393 0.894367 -0.389931 19 1 0 0.492393 -0.894367 -0.389931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425095 0.000000 3 C 2.399302 1.363730 0.000000 4 C 3.649844 2.326840 1.411933 0.000000 5 C 4.808580 3.603551 2.413857 1.377901 0.000000 6 C 5.054154 4.138151 2.779648 2.406448 1.401442 7 C 4.251185 3.689011 2.400851 2.785835 2.419714 8 C 2.861267 2.449679 1.389174 2.430512 2.799595 9 H 2.575255 2.741429 2.151338 3.414465 3.880646 10 H 4.917378 4.586285 3.383503 3.869895 3.401262 11 C 6.499819 5.611109 4.252694 3.758240 2.497589 12 O 7.105660 6.399619 5.040986 4.788434 3.626093 13 H 7.182103 6.139843 4.827537 4.027219 2.652598 14 H 5.756203 4.463288 3.398803 2.136995 1.082578 15 O 4.069837 2.646264 2.401222 1.360200 2.373163 16 H 3.464051 2.106343 2.390093 1.900672 3.162791 17 H 1.087310 2.015961 3.268377 4.340643 5.610815 18 H 1.092881 2.082465 2.719354 4.021534 5.046470 19 H 1.092881 2.082465 2.719354 4.021534 5.046470 6 7 8 9 10 6 C 0.000000 7 C 1.392515 0.000000 8 C 2.417393 1.392088 0.000000 9 H 3.395437 2.147659 1.081055 0.000000 10 H 2.148050 1.084086 2.147095 2.470588 0.000000 11 C 1.473164 2.474106 3.758545 4.620742 2.675503 12 O 2.386816 2.863854 4.254316 4.917516 2.573004 13 H 2.180407 3.433179 4.595971 5.544500 3.767956 14 H 2.156561 3.399521 3.882159 4.963204 4.293505 15 O 3.651951 4.146006 3.668615 4.548861 5.230079 16 H 4.307052 4.539230 3.772795 4.481476 5.606108 17 H 6.015782 5.302827 3.920921 3.656953 6.000218 18 H 5.115956 4.184461 2.850126 2.373896 4.721400 19 H 5.115956 4.184461 2.850126 2.373896 4.721400 11 12 13 14 15 11 C 0.000000 12 O 1.211235 0.000000 13 H 1.110689 2.015312 0.000000 14 H 2.712511 3.923036 2.400120 0.000000 15 O 4.870748 5.984495 4.908569 2.615143 0.000000 16 H 5.632082 6.686973 5.777559 3.551096 0.967312 17 H 7.479300 8.142025 8.095908 6.477635 4.456161 18 H 6.504871 7.007520 7.258368 6.033530 4.591182 19 H 6.504871 7.007520 7.258368 6.033530 4.591182 16 17 18 19 16 H 0.000000 17 H 3.671651 0.000000 18 H 4.077353 1.781405 0.000000 19 H 4.077353 1.781405 1.788734 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),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 0.949593 3.371610 0.000000 2 8 0 -0.191856 2.518388 0.000000 3 6 0 0.000000 1.168221 0.000000 4 6 0 -1.197407 0.420043 0.000000 5 6 0 -1.144880 -0.956856 0.000000 6 6 0 0.095164 -1.609797 0.000000 7 6 0 1.273175 -0.867242 0.000000 8 6 0 1.230872 0.524203 0.000000 9 1 0 2.150032 1.093258 0.000000 10 1 0 2.230455 -1.376020 0.000000 11 6 0 0.168676 -3.081126 0.000000 12 8 0 1.191487 -3.729931 0.000000 13 1 0 -0.818915 -3.589351 0.000000 14 1 0 -2.060103 -1.535080 0.000000 15 8 0 -2.398693 1.058052 0.000000 16 1 0 -2.236333 2.011641 0.000000 17 1 0 0.562768 4.387784 0.000000 18 1 0 1.556716 3.210678 0.894367 19 1 0 1.556716 3.210678 -0.894367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3733446 0.6831747 0.5322772 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.7493638901 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= 345 RedAO= T EigKep= 1.55D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 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') (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') (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) = -535.490131659 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0038 ********************************************************************** 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') (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') (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 -- -19.19010 -19.16665 -19.11656 -10.25878 -10.25675 Alpha occ. eigenvalues -- -10.25084 -10.25032 -10.19448 -10.19153 -10.18883 Alpha occ. eigenvalues -- -10.18770 -1.10824 -1.07296 -1.04626 -0.87678 Alpha occ. eigenvalues -- -0.78966 -0.76982 -0.73456 -0.65446 -0.63396 Alpha occ. eigenvalues -- -0.60468 -0.56412 -0.54738 -0.50190 -0.49812 Alpha occ. eigenvalues -- -0.49279 -0.47016 -0.45878 -0.43659 -0.43575 Alpha occ. eigenvalues -- -0.41781 -0.40596 -0.40265 -0.37954 -0.37114 Alpha occ. eigenvalues -- -0.36339 -0.34008 -0.26731 -0.26124 -0.23478 Alpha virt. eigenvalues -- -0.06729 -0.02418 -0.01130 -0.00438 0.01593 Alpha virt. eigenvalues -- 0.02239 0.03021 0.03478 0.04074 0.04353 Alpha virt. eigenvalues -- 0.05383 0.05960 0.06235 0.07877 0.08062 Alpha virt. eigenvalues -- 0.09119 0.09608 0.10122 0.11605 0.11613 Alpha virt. eigenvalues -- 0.12094 0.13257 0.13584 0.14092 0.14615 Alpha virt. eigenvalues -- 0.14829 0.15541 0.16128 0.16753 0.17109 Alpha virt. eigenvalues -- 0.17804 0.18440 0.18888 0.19692 0.19844 Alpha virt. eigenvalues -- 0.20325 0.20744 0.21608 0.21770 0.22777 Alpha virt. eigenvalues -- 0.23551 0.24379 0.24425 0.24585 0.26571 Alpha virt. eigenvalues -- 0.26845 0.27863 0.28239 0.29022 0.29182 Alpha virt. eigenvalues -- 0.29928 0.30035 0.31110 0.32471 0.32928 Alpha virt. eigenvalues -- 0.33569 0.34274 0.35422 0.36366 0.38425 Alpha virt. eigenvalues -- 0.38921 0.40377 0.40463 0.41106 0.43132 Alpha virt. eigenvalues -- 0.46004 0.47874 0.48521 0.48991 0.50517 Alpha virt. eigenvalues -- 0.51505 0.51576 0.52251 0.52643 0.54142 Alpha virt. eigenvalues -- 0.54198 0.55683 0.55962 0.56539 0.58254 Alpha virt. eigenvalues -- 0.59457 0.59492 0.60889 0.61834 0.63368 Alpha virt. eigenvalues -- 0.64151 0.64722 0.66324 0.66945 0.68523 Alpha virt. eigenvalues -- 0.69350 0.69852 0.70030 0.71835 0.72746 Alpha virt. eigenvalues -- 0.75057 0.75809 0.77453 0.78112 0.78296 Alpha virt. eigenvalues -- 0.79483 0.80771 0.81465 0.83189 0.84472 Alpha virt. eigenvalues -- 0.84784 0.85151 0.87195 0.88414 0.92387 Alpha virt. eigenvalues -- 0.93667 0.94582 0.96158 0.97180 0.98693 Alpha virt. eigenvalues -- 0.99925 1.01187 1.06310 1.06369 1.06855 Alpha virt. eigenvalues -- 1.08041 1.08589 1.09514 1.11144 1.12125 Alpha virt. eigenvalues -- 1.12690 1.14826 1.16889 1.17622 1.17962 Alpha virt. eigenvalues -- 1.20421 1.20681 1.21755 1.23289 1.24523 Alpha virt. eigenvalues -- 1.28535 1.31908 1.32908 1.32947 1.33544 Alpha virt. eigenvalues -- 1.35217 1.35905 1.36445 1.37846 1.41580 Alpha virt. eigenvalues -- 1.41709 1.44909 1.47162 1.50497 1.54528 Alpha virt. eigenvalues -- 1.56064 1.56765 1.58313 1.61558 1.63704 Alpha virt. eigenvalues -- 1.66585 1.67576 1.70786 1.71117 1.72390 Alpha virt. eigenvalues -- 1.74783 1.77647 1.78891 1.79594 1.82248 Alpha virt. eigenvalues -- 1.84381 1.85302 1.87790 1.90065 1.97536 Alpha virt. eigenvalues -- 1.98232 1.99288 2.03636 2.06967 2.07862 Alpha virt. eigenvalues -- 2.10819 2.11716 2.14079 2.17178 2.20329 Alpha virt. eigenvalues -- 2.22939 2.24083 2.29349 2.32385 2.35485 Alpha virt. eigenvalues -- 2.36490 2.36969 2.43339 2.48948 2.51008 Alpha virt. eigenvalues -- 2.55530 2.59997 2.60798 2.61902 2.62932 Alpha virt. eigenvalues -- 2.65603 2.67772 2.70321 2.71617 2.72946 Alpha virt. eigenvalues -- 2.74854 2.76802 2.79728 2.83688 2.86463 Alpha virt. eigenvalues -- 2.88555 2.89299 2.90200 2.91879 2.97714 Alpha virt. eigenvalues -- 3.03531 3.06767 3.07544 3.09435 3.09662 Alpha virt. eigenvalues -- 3.10498 3.15403 3.16167 3.16390 3.21915 Alpha virt. eigenvalues -- 3.25479 3.28166 3.30516 3.30974 3.31186 Alpha virt. eigenvalues -- 3.33326 3.34132 3.34933 3.38532 3.40357 Alpha virt. eigenvalues -- 3.42824 3.44280 3.46838 3.47054 3.49843 Alpha virt. eigenvalues -- 3.51959 3.54409 3.55423 3.57064 3.59352 Alpha virt. eigenvalues -- 3.60176 3.60741 3.62203 3.62304 3.66768 Alpha virt. eigenvalues -- 3.68653 3.69758 3.73515 3.76127 3.77358 Alpha virt. eigenvalues -- 3.84138 3.85949 3.91359 3.95021 3.96198 Alpha virt. eigenvalues -- 3.98606 4.00240 4.01896 4.08449 4.11073 Alpha virt. eigenvalues -- 4.13494 4.14882 4.18832 4.24792 4.44989 Alpha virt. eigenvalues -- 4.48242 4.67344 4.76509 4.88043 4.97942 Alpha virt. eigenvalues -- 5.03725 5.04543 5.24413 5.27369 5.43632 Alpha virt. eigenvalues -- 5.59689 5.85682 6.00941 6.05799 6.79749 Alpha virt. eigenvalues -- 6.83297 6.86807 6.90552 6.97603 7.01566 Alpha virt. eigenvalues -- 7.02012 7.02279 7.06441 7.22332 7.25749 Alpha virt. eigenvalues -- 7.29482 7.34843 7.44481 7.50776 23.71137 Alpha virt. eigenvalues -- 23.96848 23.98422 24.02668 24.08335 24.13942 Alpha virt. eigenvalues -- 24.17676 24.21522 49.97781 50.00569 50.04825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816632 0.220192 -0.049564 0.046146 0.010247 -0.015638 2 O 0.220192 8.579505 0.364098 -0.637952 0.048375 -0.054255 3 C -0.049564 0.364098 8.111662 -1.123765 -0.429546 -1.364721 4 C 0.046146 -0.637952 -1.123765 10.040421 -1.108938 0.318150 5 C 0.010247 0.048375 -0.429546 -1.108938 9.097376 -0.442513 6 C -0.015638 -0.054255 -1.364721 0.318150 -0.442513 6.995947 7 C -0.066125 0.048702 -0.199839 -0.398689 -0.898061 0.572111 8 C -0.074815 0.104266 0.499968 -1.296679 -0.465922 -0.044946 9 H -0.003715 -0.010335 -0.174762 -0.036662 -0.020802 0.061561 10 H 0.001088 -0.000438 0.030460 -0.034523 0.074410 0.000534 11 C -0.004561 -0.006777 -0.011015 -0.202902 0.036430 -0.435933 12 O 0.000254 -0.000015 -0.016019 0.032714 0.008254 0.093309 13 H 0.000055 -0.000027 0.015045 0.090173 0.132682 -0.217352 14 H 0.000194 -0.000880 0.027932 0.018799 0.390452 -0.093555 15 O 0.002453 -0.004892 0.075660 0.272902 -0.174466 -0.092480 16 H 0.000931 0.032919 -0.155501 0.082250 0.069745 0.018805 17 H 0.402432 -0.046852 0.009652 0.010503 0.001528 0.000017 18 H 0.418111 -0.040135 -0.016046 -0.000532 0.000535 0.000230 19 H 0.418111 -0.040135 -0.016046 -0.000532 0.000535 0.000230 7 8 9 10 11 12 1 C -0.066125 -0.074815 -0.003715 0.001088 -0.004561 0.000254 2 O 0.048702 0.104266 -0.010335 -0.000438 -0.006777 -0.000015 3 C -0.199839 0.499968 -0.174762 0.030460 -0.011015 -0.016019 4 C -0.398689 -1.296679 -0.036662 -0.034523 -0.202902 0.032714 5 C -0.898061 -0.465922 -0.020802 0.074410 0.036430 0.008254 6 C 0.572111 -0.044946 0.061561 0.000534 -0.435933 0.093309 7 C 10.423487 -3.311516 -0.022620 0.371245 0.350907 -0.291534 8 C -3.311516 10.101527 0.538410 -0.078326 -0.139687 0.142259 9 H -0.022620 0.538410 0.577523 -0.005165 0.004577 0.000122 10 H 0.371245 -0.078326 -0.005165 0.538440 -0.023661 0.006717 11 C 0.350907 -0.139687 0.004577 -0.023661 5.556374 0.353267 12 O -0.291534 0.142259 0.000122 0.006717 0.353267 8.149044 13 H -0.103103 0.014499 0.000036 0.000405 0.393191 -0.068836 14 H 0.000112 0.000136 0.000112 -0.000384 -0.007537 0.000396 15 O -0.015440 0.003068 -0.000110 0.000216 -0.003495 -0.000065 16 H -0.008518 -0.021478 -0.000101 -0.000004 0.000710 0.000003 17 H -0.001277 -0.006304 0.000176 -0.000001 0.000013 0.000000 18 H 0.010794 0.000809 -0.000690 0.000039 0.000066 0.000001 19 H 0.010794 0.000809 -0.000690 0.000039 0.000066 0.000001 13 14 15 16 17 18 1 C 0.000055 0.000194 0.002453 0.000931 0.402432 0.418111 2 O -0.000027 -0.000880 -0.004892 0.032919 -0.046852 -0.040135 3 C 0.015045 0.027932 0.075660 -0.155501 0.009652 -0.016046 4 C 0.090173 0.018799 0.272902 0.082250 0.010503 -0.000532 5 C 0.132682 0.390452 -0.174466 0.069745 0.001528 0.000535 6 C -0.217352 -0.093555 -0.092480 0.018805 0.000017 0.000230 7 C -0.103103 0.000112 -0.015440 -0.008518 -0.001277 0.010794 8 C 0.014499 0.000136 0.003068 -0.021478 -0.006304 0.000809 9 H 0.000036 0.000112 -0.000110 -0.000101 0.000176 -0.000690 10 H 0.000405 -0.000384 0.000216 -0.000004 -0.000001 0.000039 11 C 0.393191 -0.007537 -0.003495 0.000710 0.000013 0.000066 12 O -0.068836 0.000396 -0.000065 0.000003 0.000000 0.000001 13 H 0.655231 0.008861 0.000050 0.000004 0.000000 0.000000 14 H 0.008861 0.553881 -0.001026 0.000141 -0.000001 -0.000002 15 O 0.000050 -0.001026 8.136900 0.270317 0.000032 0.000137 16 H 0.000004 0.000141 0.270317 0.401641 0.000237 -0.000006 17 H 0.000000 -0.000001 0.000032 0.000237 0.537775 -0.026082 18 H 0.000000 -0.000002 0.000137 -0.000006 -0.026082 0.555149 19 H 0.000000 -0.000002 0.000137 -0.000006 -0.026082 -0.046287 19 1 C 0.418111 2 O -0.040135 3 C -0.016046 4 C -0.000532 5 C 0.000535 6 C 0.000230 7 C 0.010794 8 C 0.000809 9 H -0.000690 10 H 0.000039 11 C 0.000066 12 O 0.000001 13 H 0.000000 14 H -0.000002 15 O 0.000137 16 H -0.000006 17 H -0.026082 18 H -0.046287 19 H 0.555149 Mulliken charges: 1 1 C -0.122429 2 O -0.555364 3 C 0.422347 4 C -0.070882 5 C -0.330321 6 C 0.700499 7 C -0.471432 8 C 0.033921 9 H 0.093136 10 H 0.118909 11 C 0.139967 12 O -0.409871 13 H 0.079085 14 H 0.102371 15 O -0.469899 16 H 0.307912 17 H 0.144233 18 H 0.143910 19 H 0.143910 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.309623 2 O -0.555364 3 C 0.422347 4 C -0.070882 5 C -0.227950 6 C 0.700499 7 C -0.352522 8 C 0.127056 11 C 0.219051 12 O -0.409871 15 O -0.161987 Electronic spatial extent (au): = 2001.8097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1561 Y= 5.3348 Z= -0.0000 Tot= 5.3371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0016 YY= -65.0203 ZZ= -66.1024 XY= 11.7714 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3731 YY= 0.3544 ZZ= -0.7276 XY= 11.7714 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1162 YYY= 110.0748 ZZZ= -0.0000 XYY= -31.5748 XXY= 16.7537 XXZ= 0.0000 XZZ= -1.0980 YZZ= 2.8924 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -643.0036 YYYY= -1974.8910 ZZZZ= -77.0970 XXXY= 69.1137 XXXZ= 0.0000 YYYX= 205.2863 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -413.7901 XXZZ= -121.8976 YYZZ= -324.6500 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.3920 N-N= 5.807493638901D+02 E-N=-2.413127898357D+03 KE= 5.334554646085D+02 Symmetry A' KE= 5.118513860935D+02 Symmetry A" KE= 2.160407851490D+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 0.000125755 -0.000000000 -0.000137866 2 8 -0.000772711 0.000000000 0.000153660 3 6 -0.001368166 -0.000000000 0.003120222 4 6 -0.002145750 -0.000000000 -0.003243007 5 6 0.005580210 -0.000000000 -0.000208992 6 6 0.002440443 0.000000000 -0.004241194 7 6 -0.001909769 -0.000000000 -0.006172697 8 6 0.002702425 0.000000000 0.002509503 9 1 0.000186056 0.000000000 0.000000308 10 1 -0.000458983 -0.000000000 0.002330979 11 6 -0.001954448 -0.000000000 0.003766460 12 8 -0.000062004 -0.000000000 -0.000087724 13 1 0.000588686 -0.000000000 0.000290767 14 1 -0.002035903 -0.000000000 0.000919224 15 8 -0.000989412 0.000000000 0.001076504 16 1 0.000120228 -0.000000000 -0.000102161 17 1 -0.000000066 -0.000000000 0.000057559 18 1 -0.000023296 -0.000042990 -0.000015772 19 1 -0.000023296 0.000042990 -0.000015772 ------------------------------------------------------------------- Cartesian Forces: Max 0.006172697 RMS 0.001722652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005097248 RMS 0.001109100 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01121 0.01121 0.01360 0.01822 0.02054 Eigenvalues --- 0.02114 0.02157 0.02172 0.02177 0.02191 Eigenvalues --- 0.02214 0.02218 0.02222 0.02266 0.10114 Eigenvalues --- 0.10663 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22377 0.23489 0.24604 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.32527 0.34482 0.34482 Eigenvalues --- 0.35125 0.35364 0.35505 0.35685 0.35867 Eigenvalues --- 0.41403 0.41702 0.42665 0.45306 0.46327 Eigenvalues --- 0.47156 0.48821 0.52201 0.52907 0.53930 Eigenvalues --- 0.99375 RFO step: Lambda=-4.01565657D-04 EMin= 1.12093150D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01082606 RMS(Int)= 0.00006402 Iteration 2 RMS(Cart)= 0.00011015 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 ClnCor: largest displacement from symmetrization is 1.99D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69304 0.00011 0.00000 0.00027 0.00027 2.69331 R2 2.05472 -0.00002 0.00000 -0.00005 -0.00005 2.05467 R3 2.06525 -0.00004 0.00000 -0.00011 -0.00011 2.06513 R4 2.06525 -0.00004 0.00000 -0.00011 -0.00011 2.06513 R5 2.57708 0.00059 0.00000 0.00112 0.00112 2.57820 R6 2.66817 -0.00284 0.00000 -0.00655 -0.00655 2.66161 R7 2.62516 0.00252 0.00000 0.00527 0.00527 2.63043 R8 2.60386 0.00162 0.00000 0.00325 0.00325 2.60711 R9 2.57040 0.00120 0.00000 0.00227 0.00227 2.57267 R10 2.64834 -0.00045 0.00000 -0.00096 -0.00096 2.64738 R11 2.04578 0.00108 0.00000 0.00301 0.00301 2.04879 R12 2.63147 0.00090 0.00000 0.00197 0.00197 2.63344 R13 2.78388 0.00103 0.00000 0.00291 0.00291 2.78679 R14 2.63066 -0.00177 0.00000 -0.00374 -0.00374 2.62693 R15 2.04862 -0.00141 0.00000 -0.00396 -0.00396 2.04466 R16 2.04290 0.00002 0.00000 0.00004 0.00004 2.04294 R17 2.28890 -0.00003 0.00000 -0.00003 -0.00003 2.28887 R18 2.09890 0.00019 0.00000 0.00058 0.00058 2.09948 R19 1.82796 -0.00001 0.00000 -0.00002 -0.00002 1.82794 A1 1.84896 -0.00011 0.00000 -0.00071 -0.00071 1.84825 A2 1.93563 0.00006 0.00000 0.00038 0.00038 1.93601 A3 1.93563 0.00006 0.00000 0.00038 0.00038 1.93601 A4 1.91267 0.00001 0.00000 -0.00001 -0.00001 1.91266 A5 1.91267 0.00001 0.00000 -0.00001 -0.00001 1.91266 A6 1.91709 -0.00002 0.00000 -0.00005 -0.00005 1.91704 A7 2.07154 -0.00004 0.00000 -0.00017 -0.00017 2.07136 A8 1.98812 -0.00038 0.00000 -0.00136 -0.00136 1.98676 A9 2.19400 0.00052 0.00000 0.00224 0.00224 2.19624 A10 2.10106 -0.00014 0.00000 -0.00089 -0.00088 2.10018 A11 2.09114 -0.00102 0.00000 -0.00435 -0.00435 2.08679 A12 2.09489 0.00102 0.00000 0.00422 0.00421 2.09911 A13 2.09715 -0.00000 0.00000 0.00014 0.00014 2.09729 A14 2.09359 0.00126 0.00000 0.00558 0.00558 2.09916 A15 2.09613 -0.00263 0.00000 -0.01528 -0.01528 2.08085 A16 2.09347 0.00137 0.00000 0.00970 0.00970 2.10317 A17 2.09450 -0.00036 0.00000 -0.00137 -0.00138 2.09312 A18 2.10538 -0.00474 0.00000 -0.01896 -0.01896 2.08642 A19 2.08331 0.00510 0.00000 0.02033 0.02034 2.10365 A20 2.10284 -0.00103 0.00000 -0.00465 -0.00466 2.09818 A21 2.09064 -0.00144 0.00000 -0.00989 -0.00989 2.08075 A22 2.08971 0.00248 0.00000 0.01455 0.01455 2.10425 A23 2.08324 0.00129 0.00000 0.00569 0.00569 2.08893 A24 2.10519 -0.00046 0.00000 -0.00166 -0.00166 2.10353 A25 2.09475 -0.00084 0.00000 -0.00403 -0.00403 2.09072 A26 2.18600 -0.00060 0.00000 -0.00271 -0.00271 2.18329 A27 1.99614 0.00096 0.00000 0.00547 0.00547 2.00161 A28 2.10104 -0.00036 0.00000 -0.00276 -0.00276 2.09829 A29 1.89037 -0.00029 0.00000 -0.00180 -0.00180 1.88857 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06753 -0.00002 0.00000 -0.00023 -0.00023 -1.06776 D3 1.06753 0.00002 0.00000 0.00023 0.00023 1.06776 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005097 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.054083 0.001800 NO RMS Displacement 0.010827 0.001200 NO Predicted change in Energy=-2.011356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006332 0.000000 0.001828 2 8 0 -0.001812 0.000000 1.427060 3 6 0 1.197195 0.000000 2.078031 4 6 0 1.082632 0.000000 3.481829 5 6 0 2.223285 0.000000 4.257887 6 6 0 3.487779 0.000000 3.654838 7 6 0 3.595421 0.000000 2.265444 8 6 0 2.451822 0.000000 1.475139 9 1 0 2.543366 0.000000 0.397943 10 1 0 4.577720 0.000000 1.811806 11 6 0 4.696374 0.000000 4.499852 12 8 0 5.834935 0.000000 4.086654 13 1 0 4.498173 0.000000 5.593027 14 1 0 2.128682 0.000000 5.337924 15 8 0 -0.145077 0.000000 4.070167 16 1 0 -0.814734 0.000000 3.372143 17 1 0 -1.052975 0.000000 -0.292666 18 1 0 0.484514 0.894301 -0.390030 19 1 0 0.484514 -0.894301 -0.390030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425239 0.000000 3 C 2.399811 1.364324 0.000000 4 C 3.646403 2.323380 1.408466 0.000000 5 C 4.804709 3.600644 2.409281 1.379621 0.000000 6 C 5.055026 4.140077 2.780844 2.411361 1.400933 7 C 4.254008 3.693640 2.405538 2.791720 2.419212 8 C 2.865862 2.454105 1.391965 2.429298 2.792118 9 H 2.580284 2.745361 2.152874 3.412344 3.873192 10 H 4.928443 4.595665 3.390991 3.873579 3.395096 11 C 6.507508 5.613822 4.255522 3.754397 2.484898 12 O 7.127847 6.414129 5.054028 4.790636 3.615707 13 H 7.179977 6.132304 4.821997 4.015355 2.637749 14 H 5.747365 4.453522 3.390364 2.130565 1.084172 15 O 4.070704 2.646987 2.402145 1.361401 2.375790 16 H 3.465911 2.108125 2.392193 1.900534 3.164507 17 H 1.087285 2.015540 3.268558 4.336777 5.607264 18 H 1.092820 2.082811 2.720113 4.018559 5.042444 19 H 1.092820 2.082811 2.720113 4.018559 5.042444 6 7 8 9 10 6 C 0.000000 7 C 1.393557 0.000000 8 C 2.413358 1.390109 0.000000 9 H 3.391058 2.143451 1.081078 0.000000 10 H 2.141200 1.081988 2.152391 2.477419 0.000000 11 C 1.474704 2.490919 3.766551 4.632613 2.690664 12 O 2.386547 2.886560 4.273812 4.943786 2.599139 13 H 2.185744 3.447864 4.598322 5.550691 3.782057 14 H 2.163313 3.404623 3.876278 4.957355 4.293168 15 O 3.656520 4.153114 3.671247 4.551148 5.234979 16 H 4.311790 4.546895 3.777435 4.485833 5.613663 17 H 6.016746 5.305800 3.925396 3.662050 6.011117 18 H 5.116672 4.186773 2.854633 2.378980 4.733096 19 H 5.116672 4.186773 2.854633 2.378980 4.733096 11 12 13 14 15 11 C 0.000000 12 O 1.211220 0.000000 13 H 1.110997 2.013974 0.000000 14 H 2.701000 3.911775 2.383184 0.000000 15 O 4.860481 5.980035 4.886602 2.603304 0.000000 16 H 5.625303 6.687946 5.758413 3.539491 0.967304 17 H 7.484868 8.162215 8.090527 6.467339 4.456297 18 H 6.515404 7.033313 7.259905 6.025987 4.592332 19 H 6.515404 7.033313 7.259905 6.025987 4.592332 16 17 18 19 16 H 0.000000 17 H 3.672544 0.000000 18 H 4.079432 1.781327 0.000000 19 H 4.079432 1.781327 1.788602 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),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 0.939836 3.378776 -0.000000 2 8 0 -0.198022 2.520531 -0.000000 3 6 0 -0.000000 1.170654 -0.000000 4 6 0 -1.192113 0.420560 0.000000 5 6 0 -1.129186 -0.957625 0.000000 6 6 0 0.111658 -1.607947 0.000000 7 6 0 1.288094 -0.860953 -0.000000 8 6 0 1.234802 0.528135 -0.000000 9 1 0 2.151741 1.100806 -0.000000 10 1 0 2.240153 -1.375036 -0.000000 11 6 0 0.160143 -3.081854 0.000000 12 8 0 1.173541 -3.745238 -0.000000 13 1 0 -0.833540 -3.578753 0.000000 14 1 0 -2.050233 -1.529552 0.000000 15 8 0 -2.399127 1.050266 0.000000 16 1 0 -2.242074 2.004736 0.000000 17 1 0 0.547899 4.392963 -0.000000 18 1 0 1.547759 3.220942 0.894301 19 1 0 1.547759 3.220942 -0.894301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3809936 0.6811242 0.5314134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.5056728192 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= 345 RedAO= T EigKep= 1.56D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262002/Gau-174275.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000203 Ang= -0.02 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') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. 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) = -535.490375015 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0038 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 0.000009272 -0.000000000 -0.000077335 2 8 -0.000018660 -0.000000000 -0.000468880 3 6 -0.000574387 0.000000000 0.001480951 4 6 -0.000813701 0.000000000 -0.001445583 5 6 0.002175791 -0.000000000 0.000593394 6 6 0.000314257 -0.000000000 -0.000231139 7 6 -0.001405534 -0.000000000 -0.001694338 8 6 0.001205042 0.000000000 0.000838603 9 1 -0.000102996 -0.000000000 -0.000141984 10 1 0.000253798 -0.000000000 0.000325091 11 6 -0.000698779 -0.000000000 0.000916681 12 8 0.000241245 -0.000000000 -0.000171423 13 1 -0.000151512 -0.000000000 -0.000303366 14 1 -0.000550450 0.000000000 0.000031703 15 8 0.000090917 -0.000000000 0.000435212 16 1 0.000024888 0.000000000 -0.000071127 17 1 -0.000007872 -0.000000000 -0.000028880 18 1 0.000004341 -0.000001870 0.000006210 19 1 0.000004341 0.000001870 0.000006210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175791 RMS 0.000592077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129989 RMS 0.000323577 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-04 DEPred=-2.01D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 5.0454D-01 1.2548D-01 Trust test= 1.21D+00 RLast= 4.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01121 0.01121 0.01360 0.01823 0.02054 Eigenvalues --- 0.02114 0.02157 0.02172 0.02177 0.02191 Eigenvalues --- 0.02214 0.02218 0.02221 0.02265 0.10111 Eigenvalues --- 0.10666 0.13825 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16309 0.20881 Eigenvalues --- 0.22028 0.22821 0.23555 0.24613 0.25000 Eigenvalues --- 0.25000 0.26488 0.32600 0.34482 0.34482 Eigenvalues --- 0.35125 0.35418 0.35640 0.35831 0.36113 Eigenvalues --- 0.41303 0.41704 0.42681 0.44318 0.46359 Eigenvalues --- 0.46901 0.48628 0.52168 0.53002 0.53931 Eigenvalues --- 0.99413 RFO step: Lambda=-2.02142683D-05 EMin= 1.12093150D-02 Quartic linear search produced a step of 0.27158. Iteration 1 RMS(Cart)= 0.00429857 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 4.77D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69331 0.00010 0.00007 0.00023 0.00030 2.69362 R2 2.05467 0.00002 -0.00001 0.00006 0.00005 2.05472 R3 2.06513 -0.00000 -0.00003 0.00002 -0.00001 2.06512 R4 2.06513 -0.00000 -0.00003 0.00002 -0.00001 2.06512 R5 2.57820 0.00027 0.00031 0.00042 0.00073 2.57893 R6 2.66161 -0.00074 -0.00178 -0.00067 -0.00245 2.65916 R7 2.63043 0.00049 0.00143 0.00010 0.00153 2.63196 R8 2.60711 0.00088 0.00088 0.00161 0.00250 2.60960 R9 2.57267 0.00005 0.00062 -0.00037 0.00024 2.57292 R10 2.64738 -0.00060 -0.00026 -0.00143 -0.00169 2.64569 R11 2.04879 0.00008 0.00082 -0.00038 0.00044 2.04922 R12 2.63344 0.00045 0.00053 0.00075 0.00128 2.63472 R13 2.78679 -0.00025 0.00079 -0.00153 -0.00074 2.78605 R14 2.62693 -0.00104 -0.00102 -0.00205 -0.00307 2.62386 R15 2.04466 0.00009 -0.00108 0.00121 0.00014 2.04480 R16 2.04294 0.00013 0.00001 0.00046 0.00047 2.04341 R17 2.28887 0.00028 -0.00001 0.00037 0.00036 2.28924 R18 2.09948 -0.00027 0.00016 -0.00119 -0.00103 2.09845 R19 1.82794 0.00003 -0.00000 0.00008 0.00008 1.82802 A1 1.84825 0.00005 -0.00019 0.00058 0.00039 1.84863 A2 1.93601 -0.00002 0.00010 -0.00023 -0.00013 1.93588 A3 1.93601 -0.00002 0.00010 -0.00023 -0.00013 1.93588 A4 1.91266 -0.00001 -0.00000 -0.00001 -0.00001 1.91265 A5 1.91266 -0.00001 -0.00000 -0.00001 -0.00001 1.91265 A6 1.91704 -0.00000 -0.00001 -0.00008 -0.00009 1.91695 A7 2.07136 -0.00011 -0.00005 -0.00050 -0.00055 2.07082 A8 1.98676 0.00074 -0.00037 0.00410 0.00373 1.99049 A9 2.19624 -0.00064 0.00061 -0.00370 -0.00309 2.19315 A10 2.10018 -0.00010 -0.00024 -0.00040 -0.00064 2.09954 A11 2.08679 -0.00016 -0.00118 0.00031 -0.00087 2.08592 A12 2.09911 0.00050 0.00114 0.00155 0.00269 2.10180 A13 2.09729 -0.00034 0.00004 -0.00186 -0.00182 2.09546 A14 2.09916 0.00005 0.00151 -0.00070 0.00082 2.09998 A15 2.08085 -0.00059 -0.00415 -0.00134 -0.00549 2.07536 A16 2.10317 0.00053 0.00263 0.00204 0.00467 2.10784 A17 2.09312 -0.00002 -0.00037 0.00020 -0.00017 2.09295 A18 2.08642 -0.00111 -0.00515 -0.00145 -0.00660 2.07982 A19 2.10365 0.00113 0.00552 0.00125 0.00677 2.11041 A20 2.09818 -0.00010 -0.00126 0.00022 -0.00104 2.09714 A21 2.08075 -0.00036 -0.00269 -0.00068 -0.00337 2.07738 A22 2.10425 0.00046 0.00395 0.00046 0.00441 2.10866 A23 2.08893 0.00033 0.00155 0.00036 0.00190 2.09084 A24 2.10353 -0.00028 -0.00045 -0.00137 -0.00182 2.10171 A25 2.09072 -0.00005 -0.00109 0.00101 -0.00008 2.09064 A26 2.18329 0.00002 -0.00074 0.00073 -0.00000 2.18329 A27 2.00161 -0.00023 0.00148 -0.00297 -0.00149 2.00012 A28 2.09829 0.00020 -0.00075 0.00224 0.00149 2.09978 A29 1.88857 -0.00012 -0.00049 -0.00058 -0.00107 1.88750 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06776 0.00001 -0.00006 0.00021 0.00015 -1.06761 D3 1.06776 -0.00001 0.00006 -0.00021 -0.00015 1.06761 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.016445 0.001800 NO RMS Displacement 0.004300 0.001200 NO Predicted change in Energy=-2.165134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004306 -0.000000 0.000896 2 8 0 -0.003084 -0.000000 1.426296 3 6 0 1.195109 -0.000000 2.079568 4 6 0 1.083404 -0.000000 3.482294 5 6 0 2.227343 -0.000000 4.255860 6 6 0 3.489815 0.000000 3.650653 7 6 0 3.594472 0.000000 2.260350 8 6 0 2.449664 0.000000 1.474661 9 1 0 2.537839 0.000000 0.396934 10 1 0 4.577371 0.000000 1.807842 11 6 0 4.694205 0.000000 4.500974 12 8 0 5.834828 0.000000 4.092930 13 1 0 4.489471 0.000000 5.592389 14 1 0 2.129848 -0.000000 5.335871 15 8 0 -0.141668 -0.000000 4.076396 16 1 0 -0.813853 -0.000000 3.380746 17 1 0 -1.050177 -0.000000 -0.296430 18 1 0 0.487601 0.894266 -0.389691 19 1 0 0.487601 -0.894266 -0.389691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425400 0.000000 3 C 2.399890 1.364709 0.000000 4 C 3.647361 2.325422 1.407167 0.000000 5 C 4.804682 3.602949 2.408683 1.380942 0.000000 6 C 5.052683 4.141027 2.781004 2.412293 1.400039 7 C 4.249275 3.692974 2.406164 2.792599 2.418905 8 C 2.862507 2.453224 1.392774 2.428427 2.790071 9 H 2.572809 2.741510 2.152715 3.410986 3.871397 10 H 4.925121 4.596319 3.393160 3.874480 3.393438 11 C 6.505898 5.614104 4.255218 3.751745 2.479009 12 O 7.130233 6.418111 5.057729 4.790501 3.611162 13 H 7.173481 6.126940 4.815884 4.006719 2.627458 14 H 5.746004 4.453557 3.387808 2.128565 1.084403 15 O 4.077814 2.653722 2.402977 1.361529 2.375799 16 H 3.475450 2.115945 2.393531 1.899973 3.164600 17 H 1.087313 2.015983 3.269048 4.339462 5.609410 18 H 1.092814 2.082857 2.719838 4.018329 5.040591 19 H 1.092814 2.082857 2.719838 4.018329 5.040591 6 7 8 9 10 6 C 0.000000 7 C 1.394236 0.000000 8 C 2.411816 1.388486 0.000000 9 H 3.390125 2.142147 1.081328 0.000000 10 H 2.139797 1.082060 2.153636 2.479991 0.000000 11 C 1.474314 2.495958 3.767829 4.636061 2.695665 12 O 2.386356 2.894398 4.279564 4.952830 2.608222 13 H 2.183954 3.450146 4.595270 5.549921 3.785568 14 H 2.165518 3.406457 3.874432 4.955760 4.293874 15 O 3.656355 4.154127 3.672061 4.551725 5.235998 16 H 4.312123 4.548474 3.779378 4.487424 5.615988 17 H 6.015895 5.301876 3.922454 3.654396 6.008100 18 H 5.112473 4.180321 2.850476 2.371069 4.728117 19 H 5.112473 4.180321 2.850476 2.371069 4.728117 11 12 13 14 15 11 C 0.000000 12 O 1.211412 0.000000 13 H 1.110452 2.014538 0.000000 14 H 2.696846 3.907912 2.373526 0.000000 15 O 4.854476 5.976519 4.872955 2.597318 0.000000 16 H 5.620819 6.686715 5.746008 3.533820 0.967347 17 H 7.484184 8.165156 8.084918 6.468027 4.466206 18 H 6.512591 7.034660 7.252584 6.023184 4.598003 19 H 6.512591 7.034660 7.252584 6.023184 4.598003 16 17 18 19 16 H 0.000000 17 H 3.684763 0.000000 18 H 4.087749 1.781340 0.000000 19 H 4.087749 1.781340 1.788533 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),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 0.948611 3.376332 -0.000000 2 8 0 -0.193038 2.522867 -0.000000 3 6 0 0.000000 1.171880 -0.000000 4 6 0 -1.191016 0.422480 -0.000000 5 6 0 -1.126834 -0.956970 -0.000000 6 6 0 0.113250 -1.606818 0.000000 7 6 0 1.290094 -0.859200 0.000000 8 6 0 1.235109 0.528197 0.000000 9 1 0 2.151583 1.102083 0.000000 10 1 0 2.240595 -1.376309 0.000000 11 6 0 0.152071 -3.080620 0.000000 12 8 0 1.161265 -3.750730 0.000000 13 1 0 -0.845084 -3.569278 0.000000 14 1 0 -2.050713 -1.524752 -0.000000 15 8 0 -2.399833 1.048996 -0.000000 16 1 0 -2.244319 2.003760 -0.000000 17 1 0 0.561401 4.392362 -0.000000 18 1 0 1.555839 3.215693 0.894266 19 1 0 1.555839 3.215693 -0.894266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3782637 0.6812271 0.5313398 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.4624072989 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= 345 RedAO= T EigKep= 1.55D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262002/Gau-174275.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000945 Ang= 0.11 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') (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') (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) = -535.490396510 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0038 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 -0.000016692 -0.000000000 0.000017714 2 8 -0.000009041 0.000000000 -0.000002115 3 6 -0.000264626 0.000000000 0.000431568 4 6 -0.000119701 0.000000000 -0.000572390 5 6 0.000316052 0.000000000 0.000112559 6 6 -0.000165361 0.000000000 0.000507860 7 6 -0.000221542 -0.000000000 -0.000216604 8 6 0.000561042 0.000000000 -0.000009172 9 1 -0.000049178 0.000000000 0.000047506 10 1 0.000066012 0.000000000 -0.000055226 11 6 0.000025995 0.000000000 -0.000188863 12 8 0.000077123 0.000000000 0.000040369 13 1 -0.000031760 0.000000000 -0.000029219 14 1 -0.000022615 0.000000000 -0.000076619 15 8 -0.000009610 0.000000000 -0.000071243 16 1 -0.000091620 0.000000000 0.000046402 17 1 -0.000001980 -0.000000000 0.000039219 18 1 -0.000021248 0.000000969 -0.000010874 19 1 -0.000021248 -0.000000969 -0.000010874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572390 RMS 0.000161693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427723 RMS 0.000097700 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.15D-05 DEPred=-2.17D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 5.0454D-01 4.7766D-02 Trust test= 9.93D-01 RLast= 1.59D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01121 0.01121 0.01360 0.01823 0.02054 Eigenvalues --- 0.02114 0.02158 0.02172 0.02177 0.02191 Eigenvalues --- 0.02214 0.02218 0.02220 0.02265 0.10104 Eigenvalues --- 0.10664 0.13111 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16182 0.16366 0.21117 Eigenvalues --- 0.22296 0.22919 0.23612 0.24654 0.25000 Eigenvalues --- 0.25703 0.27223 0.32586 0.34482 0.34482 Eigenvalues --- 0.35126 0.35421 0.35640 0.35886 0.36146 Eigenvalues --- 0.40713 0.41732 0.42581 0.43091 0.46143 Eigenvalues --- 0.46972 0.48536 0.52160 0.53005 0.53932 Eigenvalues --- 0.99374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.42059421D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02860 -0.02860 Iteration 1 RMS(Cart)= 0.00135109 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.86D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69362 -0.00003 0.00001 -0.00007 -0.00006 2.69355 R2 2.05472 -0.00001 0.00000 -0.00003 -0.00002 2.05470 R3 2.06512 -0.00000 -0.00000 -0.00001 -0.00001 2.06511 R4 2.06512 -0.00000 -0.00000 -0.00001 -0.00001 2.06511 R5 2.57893 0.00004 0.00002 0.00010 0.00012 2.57905 R6 2.65916 -0.00043 -0.00007 -0.00105 -0.00112 2.65804 R7 2.63196 0.00032 0.00004 0.00071 0.00075 2.63272 R8 2.60960 0.00027 0.00007 0.00061 0.00068 2.61028 R9 2.57292 0.00008 0.00001 0.00016 0.00017 2.57309 R10 2.64569 -0.00013 -0.00005 -0.00030 -0.00035 2.64534 R11 2.04922 -0.00007 0.00001 -0.00019 -0.00017 2.04905 R12 2.63472 0.00020 0.00004 0.00046 0.00050 2.63523 R13 2.78605 -0.00004 -0.00002 -0.00013 -0.00015 2.78590 R14 2.62386 -0.00019 -0.00009 -0.00046 -0.00055 2.62331 R15 2.04480 0.00008 0.00000 0.00022 0.00022 2.04502 R16 2.04341 -0.00005 0.00001 -0.00013 -0.00012 2.04329 R17 2.28924 0.00006 0.00001 0.00006 0.00008 2.28931 R18 2.09845 -0.00002 -0.00003 -0.00008 -0.00011 2.09834 R19 1.82802 0.00003 0.00000 0.00006 0.00006 1.82808 A1 1.84863 -0.00008 0.00001 -0.00055 -0.00054 1.84810 A2 1.93588 0.00003 -0.00000 0.00024 0.00024 1.93612 A3 1.93588 0.00003 -0.00000 0.00024 0.00024 1.93612 A4 1.91265 -0.00000 -0.00000 -0.00007 -0.00007 1.91258 A5 1.91265 -0.00000 -0.00000 -0.00007 -0.00007 1.91258 A6 1.91695 0.00001 -0.00000 0.00018 0.00017 1.91712 A7 2.07082 0.00029 -0.00002 0.00113 0.00112 2.07193 A8 1.99049 -0.00021 0.00011 -0.00076 -0.00065 1.98984 A9 2.19315 0.00023 -0.00009 0.00089 0.00080 2.19395 A10 2.09954 -0.00002 -0.00002 -0.00014 -0.00015 2.09939 A11 2.08592 0.00006 -0.00002 0.00017 0.00015 2.08607 A12 2.10180 -0.00003 0.00008 -0.00003 0.00005 2.10185 A13 2.09546 -0.00003 -0.00005 -0.00015 -0.00020 2.09526 A14 2.09998 0.00001 0.00002 0.00007 0.00010 2.10008 A15 2.07536 -0.00003 -0.00016 -0.00037 -0.00053 2.07483 A16 2.10784 0.00003 0.00013 0.00030 0.00043 2.10827 A17 2.09295 -0.00007 -0.00000 -0.00028 -0.00028 2.09267 A18 2.07982 0.00018 -0.00019 0.00051 0.00032 2.08014 A19 2.11041 -0.00011 0.00019 -0.00023 -0.00004 2.11038 A20 2.09714 0.00003 -0.00003 0.00011 0.00008 2.09721 A21 2.07738 0.00001 -0.00010 -0.00003 -0.00013 2.07726 A22 2.10866 -0.00004 0.00013 -0.00007 0.00005 2.10872 A23 2.09084 0.00000 0.00005 0.00006 0.00011 2.09095 A24 2.10171 -0.00005 -0.00005 -0.00032 -0.00038 2.10133 A25 2.09064 0.00004 -0.00000 0.00027 0.00026 2.09090 A26 2.18329 0.00012 -0.00000 0.00055 0.00055 2.18384 A27 2.00012 -0.00010 -0.00004 -0.00053 -0.00057 1.99955 A28 2.09978 -0.00002 0.00004 -0.00002 0.00002 2.09980 A29 1.88750 0.00018 -0.00003 0.00109 0.00106 1.88856 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06761 -0.00003 0.00000 -0.00028 -0.00028 -1.06789 D3 1.06761 0.00003 -0.00000 0.00028 0.00028 1.06789 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.004371 0.001800 NO RMS Displacement 0.001351 0.001200 NO Predicted change in Energy=-1.210311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005758 -0.000000 0.000881 2 8 0 -0.002474 -0.000000 1.426243 3 6 0 1.195991 -0.000000 2.079152 4 6 0 1.083883 -0.000000 3.481250 5 6 0 2.227756 -0.000000 4.255556 6 6 0 3.490403 0.000000 3.651146 7 6 0 3.595477 0.000000 2.260609 8 6 0 2.451193 0.000000 1.474670 9 1 0 2.539470 0.000000 0.397015 10 1 0 4.578671 0.000000 1.808459 11 6 0 4.694519 0.000000 4.501719 12 8 0 5.835505 0.000000 4.094575 13 1 0 4.488903 0.000000 5.592908 14 1 0 2.129190 -0.000000 5.335378 15 8 0 -0.141434 -0.000000 4.075057 16 1 0 -0.814185 -0.000000 3.379911 17 1 0 -1.052204 -0.000000 -0.294369 18 1 0 0.485288 0.894315 -0.390657 19 1 0 0.485288 -0.894315 -0.390657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425366 0.000000 3 C 2.400711 1.364774 0.000000 4 C 3.646956 2.324484 1.406572 0.000000 5 C 4.805294 3.602630 2.408583 1.381302 0.000000 6 C 5.054461 4.141302 2.781275 2.412509 1.399853 7 C 4.251502 3.693429 2.406337 2.792502 2.418776 8 C 2.865076 2.454145 1.393173 2.428147 2.789848 9 H 2.575871 2.742406 2.152794 3.410460 3.871112 10 H 4.927913 4.597062 3.393493 3.874503 3.393388 11 C 6.507699 5.614294 4.255412 3.752073 2.479015 12 O 7.132930 6.418878 5.058361 4.791042 3.611339 13 H 7.174451 6.126464 4.815574 4.006652 2.627032 14 H 5.745856 4.452564 3.387309 2.128487 1.084310 15 O 4.076435 2.652457 2.402570 1.361620 2.376055 16 H 3.474392 2.115584 2.394323 1.900771 3.165463 17 H 1.087300 2.015549 3.269248 4.337991 5.608918 18 H 1.092807 2.082987 2.721186 4.018678 5.042151 19 H 1.092807 2.082987 2.721186 4.018678 5.042151 6 7 8 9 10 6 C 0.000000 7 C 1.394501 0.000000 8 C 2.411847 1.388195 0.000000 9 H 3.390227 2.141993 1.081264 0.000000 10 H 2.140051 1.082178 2.153503 2.480023 0.000000 11 C 1.474236 2.496091 3.767697 4.636036 2.695750 12 O 2.386658 2.895023 4.279891 4.953362 2.608823 13 H 2.183448 3.449989 4.594796 5.549558 3.785513 14 H 2.165534 3.406494 3.874113 4.955376 4.294078 15 O 3.656492 4.154121 3.672020 4.551400 5.236110 16 H 4.313124 4.549501 3.780561 4.488282 5.617148 17 H 6.016840 5.303664 3.924703 3.657614 6.010711 18 H 5.115338 4.183573 2.853774 2.374845 4.731986 19 H 5.115338 4.183573 2.853774 2.374845 4.731986 11 12 13 14 15 11 C 0.000000 12 O 1.211452 0.000000 13 H 1.110392 2.014532 0.000000 14 H 2.697387 3.908499 2.373724 0.000000 15 O 4.854738 5.976971 4.872770 2.596948 0.000000 16 H 5.621768 6.687984 5.746312 3.533738 0.967379 17 H 7.485138 8.167213 8.084794 6.466476 4.463338 18 H 6.515579 7.038603 7.254776 6.024092 4.597302 19 H 6.515579 7.038603 7.254776 6.024092 4.597302 16 17 18 19 16 H 0.000000 17 H 3.681982 0.000000 18 H 4.087250 1.781278 0.000000 19 H 4.087250 1.781278 1.788630 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),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 0.945681 3.378323 0.000000 2 8 0 -0.194234 2.522601 0.000000 3 6 0 -0.000000 1.171719 0.000000 4 6 0 -1.190341 0.422364 0.000000 5 6 0 -1.126034 -0.957440 -0.000000 6 6 0 0.113874 -1.607223 -0.000000 7 6 0 1.290744 -0.859152 -0.000000 8 6 0 1.235510 0.527944 -0.000000 9 1 0 2.151671 1.102209 -0.000000 10 1 0 2.241418 -1.376190 -0.000000 11 6 0 0.153139 -3.080936 -0.000000 12 8 0 1.162200 -3.751320 -0.000000 13 1 0 -0.844093 -3.569299 -0.000000 14 1 0 -2.050088 -1.524760 -0.000000 15 8 0 -2.399412 1.048587 0.000000 16 1 0 -2.245167 2.003590 0.000000 17 1 0 0.555904 4.393358 0.000000 18 1 0 1.553243 3.219277 0.894315 19 1 0 1.553243 3.219277 -0.894315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3799219 0.6808959 0.5312211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.4366951826 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= 345 RedAO= T EigKep= 1.55D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262002/Gau-174275.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000208 Ang= -0.02 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') (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') (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) = -535.490397676 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0038 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 0.000019974 -0.000000000 0.000044070 2 8 0.000050785 -0.000000000 -0.000041085 3 6 -0.000123467 0.000000000 0.000091575 4 6 -0.000066384 0.000000000 -0.000141429 5 6 0.000053212 -0.000000000 0.000024647 6 6 -0.000118778 0.000000000 0.000250078 7 6 -0.000046349 -0.000000000 -0.000073899 8 6 0.000148582 0.000000000 -0.000058875 9 1 -0.000038989 0.000000000 -0.000026010 10 1 -0.000007121 0.000000000 -0.000026896 11 6 0.000041868 0.000000000 -0.000101751 12 8 -0.000022112 -0.000000000 0.000003269 13 1 -0.000001598 0.000000000 0.000021462 14 1 0.000014399 0.000000000 -0.000007489 15 8 0.000033720 0.000000000 0.000048859 16 1 0.000052645 0.000000000 0.000000696 17 1 -0.000003478 0.000000000 -0.000010317 18 1 0.000006545 0.000001940 0.000001548 19 1 0.000006545 -0.000001940 0.000001548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250078 RMS 0.000057842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122969 RMS 0.000040007 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-06 DEPred=-1.21D-06 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-03 DXNew= 5.0454D-01 8.9072D-03 Trust test= 9.63D-01 RLast= 2.97D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01121 0.01121 0.01360 0.01823 0.02054 Eigenvalues --- 0.02114 0.02158 0.02172 0.02177 0.02191 Eigenvalues --- 0.02214 0.02218 0.02220 0.02264 0.10139 Eigenvalues --- 0.10666 0.13149 0.15800 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16248 0.16642 0.21522 Eigenvalues --- 0.21944 0.22879 0.23604 0.24015 0.24675 Eigenvalues --- 0.25267 0.31625 0.32719 0.34429 0.34482 Eigenvalues --- 0.34630 0.35138 0.35585 0.35695 0.36026 Eigenvalues --- 0.37545 0.41788 0.42268 0.43032 0.46174 Eigenvalues --- 0.47992 0.48767 0.52507 0.53698 0.55305 Eigenvalues --- 0.99513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.00239176D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02755 -0.02454 -0.00301 Iteration 1 RMS(Cart)= 0.00047801 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.07D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69355 -0.00004 -0.00000 -0.00009 -0.00009 2.69346 R2 2.05470 0.00001 -0.00000 0.00001 0.00001 2.05471 R3 2.06511 0.00000 -0.00000 0.00001 0.00001 2.06512 R4 2.06511 0.00000 -0.00000 0.00001 0.00001 2.06512 R5 2.57905 -0.00007 0.00001 -0.00011 -0.00011 2.57894 R6 2.65804 -0.00002 -0.00004 -0.00018 -0.00021 2.65782 R7 2.63272 0.00004 0.00003 0.00019 0.00021 2.63293 R8 2.61028 0.00005 0.00003 0.00016 0.00019 2.61047 R9 2.57309 -0.00006 0.00001 -0.00007 -0.00006 2.57302 R10 2.64534 -0.00008 -0.00001 -0.00020 -0.00021 2.64513 R11 2.04905 -0.00001 -0.00000 -0.00004 -0.00004 2.04901 R12 2.63523 0.00012 0.00002 0.00029 0.00031 2.63553 R13 2.78590 -0.00003 -0.00001 -0.00008 -0.00008 2.78582 R14 2.62331 -0.00007 -0.00002 -0.00019 -0.00022 2.62309 R15 2.04502 0.00000 0.00001 0.00002 0.00003 2.04505 R16 2.04329 0.00002 -0.00000 0.00004 0.00004 2.04333 R17 2.28931 -0.00002 0.00000 -0.00002 -0.00001 2.28930 R18 2.09834 0.00002 -0.00001 0.00006 0.00006 2.09839 R19 1.82808 -0.00004 0.00000 -0.00006 -0.00005 1.82803 A1 1.84810 0.00002 -0.00001 0.00006 0.00005 1.84814 A2 1.93612 -0.00001 0.00001 -0.00002 -0.00002 1.93610 A3 1.93612 -0.00001 0.00001 -0.00002 -0.00002 1.93610 A4 1.91258 0.00000 -0.00000 0.00001 0.00001 1.91259 A5 1.91258 0.00000 -0.00000 0.00001 0.00001 1.91259 A6 1.91712 -0.00000 0.00000 -0.00003 -0.00002 1.91710 A7 2.07193 -0.00012 0.00003 -0.00030 -0.00027 2.07167 A8 1.98984 0.00011 -0.00001 0.00029 0.00028 1.99012 A9 2.19395 -0.00012 0.00001 -0.00032 -0.00030 2.19365 A10 2.09939 0.00001 -0.00001 0.00003 0.00003 2.09941 A11 2.08607 0.00002 0.00000 0.00010 0.00010 2.08618 A12 2.10185 0.00006 0.00001 0.00021 0.00022 2.10207 A13 2.09526 -0.00008 -0.00001 -0.00031 -0.00032 2.09494 A14 2.10008 -0.00003 0.00001 -0.00009 -0.00008 2.10000 A15 2.07483 0.00003 -0.00003 0.00006 0.00003 2.07487 A16 2.10827 0.00000 0.00003 0.00002 0.00005 2.10832 A17 2.09267 0.00000 -0.00001 -0.00004 -0.00005 2.09262 A18 2.08014 0.00011 -0.00001 0.00042 0.00041 2.08055 A19 2.11038 -0.00011 0.00002 -0.00038 -0.00037 2.11001 A20 2.09721 0.00003 -0.00000 0.00013 0.00013 2.09734 A21 2.07726 0.00001 -0.00001 0.00007 0.00006 2.07731 A22 2.10872 -0.00004 0.00001 -0.00020 -0.00019 2.10853 A23 2.09095 -0.00004 0.00001 -0.00014 -0.00013 2.09082 A24 2.10133 -0.00002 -0.00002 -0.00020 -0.00021 2.10112 A25 2.09090 0.00006 0.00001 0.00034 0.00034 2.09125 A26 2.18384 -0.00001 0.00002 0.00003 0.00004 2.18388 A27 1.99955 0.00001 -0.00002 -0.00001 -0.00003 1.99952 A28 2.09980 0.00000 0.00001 -0.00002 -0.00002 2.09978 A29 1.88856 -0.00007 0.00003 -0.00026 -0.00024 1.88832 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.06789 0.00001 -0.00001 0.00003 0.00003 -1.06786 D3 1.06789 -0.00001 0.00001 -0.00003 -0.00003 1.06786 D4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001560 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-2.001186D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4254 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3648 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4066 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3932 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3813 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3616 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3999 -DE/DX = -0.0001 ! ! R11 R(5,14) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3945 -DE/DX = 0.0001 ! ! R13 R(6,11) 1.4742 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3882 -DE/DX = -0.0001 ! ! R15 R(7,10) 1.0822 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0813 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2115 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1104 -DE/DX = 0.0 ! ! R19 R(15,16) 0.9674 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.8882 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.9314 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.9314 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.5829 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.5829 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.8429 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.7131 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 114.0095 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 125.7043 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 120.2861 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.5232 -DE/DX = 0.0 ! ! A12 A(3,4,15) 120.427 -DE/DX = 0.0001 ! ! A13 A(5,4,15) 120.0497 -DE/DX = -0.0001 ! ! A14 A(4,5,6) 120.3255 -DE/DX = 0.0 ! ! A15 A(4,5,14) 118.8793 -DE/DX = 0.0 ! ! A16 A(6,5,14) 120.7952 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.901 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.1833 -DE/DX = 0.0001 ! ! A19 A(7,6,11) 120.9157 -DE/DX = -0.0001 ! ! A20 A(6,7,8) 120.1615 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.018 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.8205 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.8026 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.3976 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.7998 -DE/DX = 0.0001 ! ! A26 A(6,11,12) 125.1248 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.5657 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.3095 -DE/DX = 0.0 ! ! A29 A(4,15,16) 108.2065 -DE/DX = -0.0001 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.1856 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.1856 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) 180.0 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,15,16) 0.0 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) 180.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(14,5,6,11) 0.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,11,12) 180.0 -DE/DX = 0.0 ! ! D29 D(5,6,11,13) 0.0 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D31 D(7,6,11,13) 180.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005758 -0.000000 0.000881 2 8 0 -0.002474 -0.000000 1.426243 3 6 0 1.195991 -0.000000 2.079152 4 6 0 1.083883 -0.000000 3.481250 5 6 0 2.227756 -0.000000 4.255556 6 6 0 3.490403 0.000000 3.651146 7 6 0 3.595477 0.000000 2.260609 8 6 0 2.451193 0.000000 1.474670 9 1 0 2.539470 0.000000 0.397015 10 1 0 4.578671 0.000000 1.808459 11 6 0 4.694519 0.000000 4.501719 12 8 0 5.835505 0.000000 4.094575 13 1 0 4.488903 0.000000 5.592908 14 1 0 2.129190 -0.000000 5.335378 15 8 0 -0.141434 -0.000000 4.075057 16 1 0 -0.814185 -0.000000 3.379911 17 1 0 -1.052204 -0.000000 -0.294369 18 1 0 0.485288 0.894315 -0.390657 19 1 0 0.485288 -0.894315 -0.390657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425366 0.000000 3 C 2.400711 1.364774 0.000000 4 C 3.646956 2.324484 1.406572 0.000000 5 C 4.805294 3.602630 2.408583 1.381302 0.000000 6 C 5.054461 4.141302 2.781275 2.412509 1.399853 7 C 4.251502 3.693429 2.406337 2.792502 2.418776 8 C 2.865076 2.454145 1.393173 2.428147 2.789848 9 H 2.575871 2.742406 2.152794 3.410460 3.871112 10 H 4.927913 4.597062 3.393493 3.874503 3.393388 11 C 6.507699 5.614294 4.255412 3.752073 2.479015 12 O 7.132930 6.418878 5.058361 4.791042 3.611339 13 H 7.174451 6.126464 4.815574 4.006652 2.627032 14 H 5.745856 4.452564 3.387309 2.128487 1.084310 15 O 4.076435 2.652457 2.402570 1.361620 2.376055 16 H 3.474392 2.115584 2.394323 1.900771 3.165463 17 H 1.087300 2.015549 3.269248 4.337991 5.608918 18 H 1.092807 2.082987 2.721186 4.018678 5.042151 19 H 1.092807 2.082987 2.721186 4.018678 5.042151 6 7 8 9 10 6 C 0.000000 7 C 1.394501 0.000000 8 C 2.411847 1.388195 0.000000 9 H 3.390227 2.141993 1.081264 0.000000 10 H 2.140051 1.082178 2.153503 2.480023 0.000000 11 C 1.474236 2.496091 3.767697 4.636036 2.695750 12 O 2.386658 2.895023 4.279891 4.953362 2.608823 13 H 2.183448 3.449989 4.594796 5.549558 3.785513 14 H 2.165534 3.406494 3.874113 4.955376 4.294078 15 O 3.656492 4.154121 3.672020 4.551400 5.236110 16 H 4.313124 4.549501 3.780561 4.488282 5.617148 17 H 6.016840 5.303664 3.924703 3.657614 6.010711 18 H 5.115338 4.183573 2.853774 2.374845 4.731986 19 H 5.115338 4.183573 2.853774 2.374845 4.731986 11 12 13 14 15 11 C 0.000000 12 O 1.211452 0.000000 13 H 1.110392 2.014532 0.000000 14 H 2.697387 3.908499 2.373724 0.000000 15 O 4.854738 5.976971 4.872770 2.596948 0.000000 16 H 5.621768 6.687984 5.746312 3.533738 0.967379 17 H 7.485138 8.167213 8.084794 6.466476 4.463338 18 H 6.515579 7.038603 7.254776 6.024092 4.597302 19 H 6.515579 7.038603 7.254776 6.024092 4.597302 16 17 18 19 16 H 0.000000 17 H 3.681982 0.000000 18 H 4.087250 1.781278 0.000000 19 H 4.087250 1.781278 1.788630 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),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 0.945681 3.378323 -0.000000 2 8 0 -0.194234 2.522601 -0.000000 3 6 0 0.000000 1.171719 -0.000000 4 6 0 -1.190341 0.422364 -0.000000 5 6 0 -1.126034 -0.957440 0.000000 6 6 0 0.113874 -1.607223 0.000000 7 6 0 1.290744 -0.859152 0.000000 8 6 0 1.235510 0.527944 -0.000000 9 1 0 2.151671 1.102209 -0.000000 10 1 0 2.241418 -1.376190 0.000000 11 6 0 0.153139 -3.080936 0.000000 12 8 0 1.162200 -3.751320 0.000000 13 1 0 -0.844093 -3.569299 0.000000 14 1 0 -2.050088 -1.524760 0.000000 15 8 0 -2.399412 1.048587 -0.000000 16 1 0 -2.245167 2.003590 -0.000000 17 1 0 0.555904 4.393358 -0.000000 18 1 0 1.553243 3.219277 0.894315 19 1 0 1.553243 3.219277 -0.894315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3799219 0.6808959 0.5312211 ********************************************************************** 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') (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') (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 -- -19.18987 -19.16705 -19.11662 -10.25872 -10.25692 Alpha occ. eigenvalues -- -10.25044 -10.25015 -10.19512 -10.19166 -10.18931 Alpha occ. eigenvalues -- -10.18823 -1.10762 -1.07271 -1.04611 -0.87712 Alpha occ. eigenvalues -- -0.78972 -0.77019 -0.73422 -0.65506 -0.63405 Alpha occ. eigenvalues -- -0.60410 -0.56396 -0.54713 -0.50161 -0.49855 Alpha occ. eigenvalues -- -0.49337 -0.46953 -0.45821 -0.43655 -0.43538 Alpha occ. eigenvalues -- -0.41941 -0.40586 -0.40256 -0.37988 -0.37091 Alpha occ. eigenvalues -- -0.36349 -0.34042 -0.26730 -0.26130 -0.23526 Alpha virt. eigenvalues -- -0.06716 -0.02458 -0.01133 -0.00451 0.01581 Alpha virt. eigenvalues -- 0.02248 0.03011 0.03464 0.04061 0.04330 Alpha virt. eigenvalues -- 0.05375 0.05987 0.06247 0.07870 0.08066 Alpha virt. eigenvalues -- 0.09103 0.09608 0.10129 0.11589 0.11602 Alpha virt. eigenvalues -- 0.12087 0.13254 0.13551 0.14063 0.14621 Alpha virt. eigenvalues -- 0.14833 0.15504 0.16085 0.16764 0.17076 Alpha virt. eigenvalues -- 0.17830 0.18409 0.18878 0.19710 0.19810 Alpha virt. eigenvalues -- 0.20312 0.20713 0.21559 0.21747 0.22812 Alpha virt. eigenvalues -- 0.23549 0.24354 0.24422 0.24558 0.26579 Alpha virt. eigenvalues -- 0.26865 0.27724 0.28200 0.29100 0.29201 Alpha virt. eigenvalues -- 0.29902 0.30077 0.31101 0.32508 0.32896 Alpha virt. eigenvalues -- 0.33451 0.34190 0.35423 0.36350 0.38336 Alpha virt. eigenvalues -- 0.38987 0.40399 0.40471 0.41063 0.43071 Alpha virt. eigenvalues -- 0.45946 0.47868 0.48545 0.49038 0.50470 Alpha virt. eigenvalues -- 0.51499 0.51502 0.52111 0.52615 0.54148 Alpha virt. eigenvalues -- 0.54214 0.55658 0.55905 0.56521 0.58227 Alpha virt. eigenvalues -- 0.59493 0.59561 0.60866 0.61749 0.63348 Alpha virt. eigenvalues -- 0.64164 0.64750 0.66289 0.66808 0.68402 Alpha virt. eigenvalues -- 0.69371 0.69898 0.70106 0.71831 0.72689 Alpha virt. eigenvalues -- 0.74904 0.75788 0.77408 0.78092 0.78382 Alpha virt. eigenvalues -- 0.79620 0.80843 0.81331 0.83203 0.84600 Alpha virt. eigenvalues -- 0.84652 0.85187 0.87147 0.88392 0.92438 Alpha virt. eigenvalues -- 0.93495 0.94531 0.96105 0.97209 0.98808 Alpha virt. eigenvalues -- 0.99958 1.01061 1.06365 1.06620 1.06650 Alpha virt. eigenvalues -- 1.08095 1.08440 1.09600 1.11182 1.12036 Alpha virt. eigenvalues -- 1.12602 1.14801 1.17019 1.17811 1.17917 Alpha virt. eigenvalues -- 1.20398 1.20563 1.21730 1.23152 1.24526 Alpha virt. eigenvalues -- 1.28363 1.31890 1.32792 1.32984 1.33526 Alpha virt. eigenvalues -- 1.35342 1.35795 1.36326 1.37750 1.41528 Alpha virt. eigenvalues -- 1.41585 1.45234 1.46554 1.50340 1.54515 Alpha virt. eigenvalues -- 1.56150 1.56738 1.58341 1.61939 1.63690 Alpha virt. eigenvalues -- 1.66607 1.67565 1.70705 1.71233 1.72280 Alpha virt. eigenvalues -- 1.74462 1.77741 1.79172 1.79534 1.82433 Alpha virt. eigenvalues -- 1.84224 1.85342 1.87554 1.90063 1.97760 Alpha virt. eigenvalues -- 1.98396 1.99020 2.03308 2.06849 2.07884 Alpha virt. eigenvalues -- 2.10544 2.11740 2.14082 2.16995 2.20222 Alpha virt. eigenvalues -- 2.22904 2.23960 2.29244 2.32537 2.35575 Alpha virt. eigenvalues -- 2.36348 2.36946 2.43252 2.49034 2.50962 Alpha virt. eigenvalues -- 2.55188 2.59591 2.60804 2.61518 2.62957 Alpha virt. eigenvalues -- 2.65738 2.67623 2.70286 2.71648 2.72965 Alpha virt. eigenvalues -- 2.74612 2.76735 2.79668 2.83718 2.86761 Alpha virt. eigenvalues -- 2.88564 2.89287 2.90069 2.91737 2.97533 Alpha virt. eigenvalues -- 3.03434 3.06602 3.07523 3.09483 3.09797 Alpha virt. eigenvalues -- 3.10515 3.15346 3.16299 3.16371 3.21941 Alpha virt. eigenvalues -- 3.25477 3.27681 3.30250 3.31027 3.31101 Alpha virt. eigenvalues -- 3.33341 3.33911 3.35184 3.38520 3.40360 Alpha virt. eigenvalues -- 3.42833 3.44475 3.46958 3.47038 3.49738 Alpha virt. eigenvalues -- 3.51399 3.54463 3.55560 3.56848 3.59099 Alpha virt. eigenvalues -- 3.60172 3.60877 3.62292 3.62504 3.66841 Alpha virt. eigenvalues -- 3.68678 3.69661 3.73398 3.75874 3.77306 Alpha virt. eigenvalues -- 3.84092 3.85911 3.91467 3.95132 3.96222 Alpha virt. eigenvalues -- 3.98597 4.00336 4.02206 4.08299 4.11055 Alpha virt. eigenvalues -- 4.13022 4.14903 4.18758 4.24744 4.45374 Alpha virt. eigenvalues -- 4.48069 4.67299 4.76465 4.88206 4.97966 Alpha virt. eigenvalues -- 5.03697 5.04538 5.23965 5.27588 5.43522 Alpha virt. eigenvalues -- 5.59632 5.85525 6.00712 6.05773 6.79716 Alpha virt. eigenvalues -- 6.83250 6.86719 6.90515 6.97622 7.01552 Alpha virt. eigenvalues -- 7.01962 7.02263 7.06472 7.22291 7.25552 Alpha virt. eigenvalues -- 7.29453 7.34798 7.44502 7.50823 23.70847 Alpha virt. eigenvalues -- 23.96818 23.98248 24.03301 24.08479 24.13637 Alpha virt. eigenvalues -- 24.17726 24.20951 49.97778 50.00485 50.04809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817262 0.218572 -0.053356 0.046549 0.009058 -0.014532 2 O 0.218572 8.579005 0.365074 -0.634964 0.046546 -0.052819 3 C -0.053356 0.365074 8.139073 -1.121650 -0.479590 -1.378066 4 C 0.046549 -0.634964 -1.121650 10.144278 -1.110019 0.292708 5 C 0.009058 0.046546 -0.479590 -1.110019 9.190239 -0.472584 6 C -0.014532 -0.052819 -1.378066 0.292708 -0.472584 7.022984 7 C -0.065975 0.052076 -0.170848 -0.466681 -0.982737 0.574860 8 C -0.070860 0.099532 0.496423 -1.280997 -0.478227 -0.020701 9 H -0.003577 -0.010316 -0.173644 -0.037100 -0.019777 0.060524 10 H 0.001046 -0.000424 0.030069 -0.033710 0.073585 -0.001678 11 C -0.004184 -0.006581 -0.002083 -0.213076 0.084828 -0.426101 12 O 0.000239 -0.000016 -0.016834 0.033598 0.013716 0.110747 13 H 0.000058 -0.000026 0.015319 0.096000 0.142625 -0.224661 14 H 0.000205 -0.000889 0.027999 0.020608 0.391821 -0.097653 15 O 0.002446 -0.004879 0.072210 0.267036 -0.167210 -0.091038 16 H 0.001002 0.032816 -0.155611 0.083963 0.068510 0.018702 17 H 0.402410 -0.046830 0.009525 0.010690 0.001568 0.000037 18 H 0.418365 -0.040063 -0.016694 -0.000636 0.000379 0.000288 19 H 0.418365 -0.040063 -0.016694 -0.000636 0.000379 0.000288 7 8 9 10 11 12 1 C -0.065975 -0.070860 -0.003577 0.001046 -0.004184 0.000239 2 O 0.052076 0.099532 -0.010316 -0.000424 -0.006581 -0.000016 3 C -0.170848 0.496423 -0.173644 0.030069 -0.002083 -0.016834 4 C -0.466681 -1.280997 -0.037100 -0.033710 -0.213076 0.033598 5 C -0.982737 -0.478227 -0.019777 0.073585 0.084828 0.013716 6 C 0.574860 -0.020701 0.060524 -0.001678 -0.426101 0.110747 7 C 10.507627 -3.213245 -0.022778 0.373715 0.303448 -0.301247 8 C -3.213245 9.963732 0.537459 -0.077997 -0.119967 0.128798 9 H -0.022778 0.537459 0.578085 -0.005151 0.004356 0.000118 10 H 0.373715 -0.077997 -0.005151 0.538337 -0.023670 0.007186 11 C 0.303448 -0.119967 0.004356 -0.023670 5.527187 0.354221 12 O -0.301247 0.128798 0.000118 0.007186 0.354221 8.148220 13 H -0.112224 0.015318 0.000035 0.000394 0.393734 -0.068511 14 H -0.001633 0.000987 0.000112 -0.000381 -0.006601 0.000376 15 O -0.013714 0.002001 -0.000105 0.000214 -0.003417 -0.000060 16 H -0.008687 -0.021542 -0.000100 -0.000004 0.000687 0.000003 17 H -0.001206 -0.006483 0.000180 -0.000001 0.000012 0.000000 18 H 0.010310 0.001834 -0.000701 0.000038 0.000063 0.000001 19 H 0.010310 0.001834 -0.000701 0.000038 0.000063 0.000001 13 14 15 16 17 18 1 C 0.000058 0.000205 0.002446 0.001002 0.402410 0.418365 2 O -0.000026 -0.000889 -0.004879 0.032816 -0.046830 -0.040063 3 C 0.015319 0.027999 0.072210 -0.155611 0.009525 -0.016694 4 C 0.096000 0.020608 0.267036 0.083963 0.010690 -0.000636 5 C 0.142625 0.391821 -0.167210 0.068510 0.001568 0.000379 6 C -0.224661 -0.097653 -0.091038 0.018702 0.000037 0.000288 7 C -0.112224 -0.001633 -0.013714 -0.008687 -0.001206 0.010310 8 C 0.015318 0.000987 0.002001 -0.021542 -0.006483 0.001834 9 H 0.000035 0.000112 -0.000105 -0.000100 0.000180 -0.000701 10 H 0.000394 -0.000381 0.000214 -0.000004 -0.000001 0.000038 11 C 0.393734 -0.006601 -0.003417 0.000687 0.000012 0.000063 12 O -0.068511 0.000376 -0.000060 0.000003 0.000000 0.000001 13 H 0.652635 0.008886 0.000051 0.000004 0.000000 0.000000 14 H 0.008886 0.554691 -0.001127 0.000157 -0.000001 -0.000002 15 O 0.000051 -0.001127 8.138657 0.269725 0.000028 0.000135 16 H 0.000004 0.000157 0.269725 0.402403 0.000235 -0.000005 17 H 0.000000 -0.000001 0.000028 0.000235 0.537912 -0.026110 18 H 0.000000 -0.000002 0.000135 -0.000005 -0.026110 0.555371 19 H 0.000000 -0.000002 0.000135 -0.000005 -0.026110 -0.046322 19 1 C 0.418365 2 O -0.040063 3 C -0.016694 4 C -0.000636 5 C 0.000379 6 C 0.000288 7 C 0.010310 8 C 0.001834 9 H -0.000701 10 H 0.000038 11 C 0.000063 12 O 0.000001 13 H 0.000000 14 H -0.000002 15 O 0.000135 16 H -0.000005 17 H -0.026110 18 H -0.046322 19 H 0.555371 Mulliken charges: 1 1 C -0.123091 2 O -0.555751 3 C 0.429378 4 C -0.095960 5 C -0.313111 6 C 0.698698 7 C -0.471372 8 C 0.042101 9 H 0.093081 10 H 0.118395 11 C 0.137079 12 O -0.410556 13 H 0.080361 14 H 0.102446 15 O -0.471087 16 H 0.307745 17 H 0.144145 18 H 0.143749 19 H 0.143749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.308553 2 O -0.555751 3 C 0.429378 4 C -0.095960 5 C -0.210665 6 C 0.698698 7 C -0.352978 8 C 0.135182 11 C 0.217440 12 O -0.410556 15 O -0.163342 Electronic spatial extent (au): = 2005.3572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1659 Y= 5.3677 Z= 0.0000 Tot= 5.3703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.8323 YY= -65.3181 ZZ= -66.1081 XY= 11.6112 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5872 YY= 0.1014 ZZ= -0.6886 XY= 11.6112 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9484 YYY= 111.6983 ZZZ= 0.0000 XYY= -31.4340 XXY= 16.4339 XXZ= 0.0000 XZZ= -1.1848 YZZ= 2.8434 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -639.7423 YYYY= -1990.4548 ZZZZ= -77.1049 XXXY= 65.6600 XXXZ= 0.0000 YYYX= 203.4175 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -412.5993 XXZZ= -121.5676 YYZZ= -325.6942 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.8714 N-N= 5.804366951826D+02 E-N=-2.412492497485D+03 KE= 5.334484209940D+02 Symmetry A' KE= 5.118460647608D+02 Symmetry A" KE= 2.160235623328D+01 B after Tr= -0.009322 -0.000000 0.000980 Rot= 1.000000 0.000000 -0.000407 0.000000 Ang= -0.05 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,7,A9,8,D8,0 O,11,B11,6,A10,7,D9,0 H,11,B12,6,A11,7,D10,0 H,5,B13,6,A12,7,D11,0 O,4,B14,5,A13,6,D12,0 H,15,B15,4,A14,5,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.42536561 B2=1.36477426 B3=1.40657232 B4=1.38130216 B5=1.39985329 B6=1.39450111 B7=1.39317311 B8=1.08126433 B9=1.08217792 B10=1.47423595 B11=1.21145224 B12=1.11039197 B13=1.08431038 B14=1.36161967 B15=0.96737901 B16=1.08730028 B17=1.09280698 B18=1.09280698 A1=118.71305011 A2=114.00953677 A3=119.5232294 A4=120.32551908 A5=119.90103893 A6=120.28611324 A7=120.3976026 A8=119.01795107 A9=120.91565438 A10=125.12484463 A11=114.56565112 A12=120.79522498 A13=120.04972679 A14=108.20651478 A15=105.88817312 A16=110.93140244 A17=110.93140244 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=0. D10=180. D11=180. D12=180. D13=180. D14=180. D15=-61.18557897 D16=61.18557897 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O3\ESSELMAN\17-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H8O3 vanillin 2\\0,1\C,-0.0 05758225,0.,0.0008808939\O,-0.0024739088,0.,1.4262427178\C,1.195990903 3,0.,2.0791522733\C,1.08388291,0.,3.4812498008\C,2.227755768,0.,4.2555 562881\C,3.4904026012,0.,3.6511456554\C,3.5954769837,0.,2.26060881\C,2 .4511929673,0.,1.4746697825\H,2.5394700745,0.,0.3970150607\H,4.5786707 489,0.,1.8084594144\C,4.6945189342,0.,4.5017192853\O,5.8355052061,0.,4 .0945745091\H,4.4889030919,0.,5.5929078365\H,2.1291904346,0.,5.3353775 074\O,-0.1414336899,0.,4.0750573106\H,-0.8141850288,0.,3.3799114405\H, -1.0522043751,0.,-0.2943687542\H,0.4852878193,0.8943148586,-0.39065686 09\H,0.4852878193,-0.8943148586,-0.3906568609\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-535.4903977\RMSD=6.563e-09\RMSF=5.784e-05\Dipole=-1.6 52759,0.,-1.3162187\Quadrupole=-8.0735467,-0.5119251,8.5854718,0.,2.27 48184,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ The archive entry for this job was punched. WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 32 minutes 3.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 2.1 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 16:36:39 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262002/Gau-174275.chk" ----------------- C8H8O3 vanillin 2 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.005758225,0.,0.0008808939 O,0,-0.0024739088,0.,1.4262427178 C,0,1.1959909033,0.,2.0791522733 C,0,1.08388291,0.,3.4812498008 C,0,2.227755768,0.,4.2555562881 C,0,3.4904026012,0.,3.6511456554 C,0,3.5954769837,0.,2.26060881 C,0,2.4511929673,0.,1.4746697825 H,0,2.5394700745,0.,0.3970150607 H,0,4.5786707489,0.,1.8084594144 C,0,4.6945189342,0.,4.5017192853 O,0,5.8355052061,0.,4.0945745091 H,0,4.4889030919,0.,5.5929078365 H,0,2.1291904346,0.,5.3353775074 O,0,-0.1414336899,0.,4.0750573106 H,0,-0.8141850288,0.,3.3799114405 H,0,-1.0522043751,0.,-0.2943687542 H,0,0.4852878193,0.8943148586,-0.3906568609 H,0,0.4852878193,-0.8943148586,-0.3906568609 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4254 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0928 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0928 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3648 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4066 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3932 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.3616 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3999 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3945 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4742 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3882 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0822 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2115 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1104 calculate D2E/DX2 analytically ! ! R19 R(15,16) 0.9674 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 105.8882 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.9314 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.9314 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.5829 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.5829 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.8429 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.7131 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 114.0095 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 125.7043 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.2861 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.5232 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 120.427 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 120.0497 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.3255 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 118.8793 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 120.7952 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.901 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 119.1833 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.9157 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.1615 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.018 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 120.8205 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.8026 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 120.3976 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.7998 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 125.1248 calculate D2E/DX2 analytically ! ! A27 A(6,11,13) 114.5657 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 120.3095 calculate D2E/DX2 analytically ! ! A29 A(4,15,16) 108.2065 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -61.1856 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 61.1856 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D16 D(15,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(15,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,15,16) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,15,16) 180.0 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D22 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(14,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D26 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D27 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,11,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(5,6,11,13) 0.0 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,13) 180.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,9) 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 -0.005758 -0.000000 0.000881 2 8 0 -0.002474 -0.000000 1.426243 3 6 0 1.195991 -0.000000 2.079152 4 6 0 1.083883 -0.000000 3.481250 5 6 0 2.227756 -0.000000 4.255556 6 6 0 3.490403 0.000000 3.651146 7 6 0 3.595477 0.000000 2.260609 8 6 0 2.451193 0.000000 1.474670 9 1 0 2.539470 0.000000 0.397015 10 1 0 4.578671 0.000000 1.808459 11 6 0 4.694519 0.000000 4.501719 12 8 0 5.835505 0.000000 4.094575 13 1 0 4.488903 0.000000 5.592908 14 1 0 2.129190 -0.000000 5.335378 15 8 0 -0.141434 -0.000000 4.075057 16 1 0 -0.814185 -0.000000 3.379911 17 1 0 -1.052204 -0.000000 -0.294369 18 1 0 0.485288 0.894315 -0.390657 19 1 0 0.485288 -0.894315 -0.390657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425366 0.000000 3 C 2.400711 1.364774 0.000000 4 C 3.646956 2.324484 1.406572 0.000000 5 C 4.805294 3.602630 2.408583 1.381302 0.000000 6 C 5.054461 4.141302 2.781275 2.412509 1.399853 7 C 4.251502 3.693429 2.406337 2.792502 2.418776 8 C 2.865076 2.454145 1.393173 2.428147 2.789848 9 H 2.575871 2.742406 2.152794 3.410460 3.871112 10 H 4.927913 4.597062 3.393493 3.874503 3.393388 11 C 6.507699 5.614294 4.255412 3.752073 2.479015 12 O 7.132930 6.418878 5.058361 4.791042 3.611339 13 H 7.174451 6.126464 4.815574 4.006652 2.627032 14 H 5.745856 4.452564 3.387309 2.128487 1.084310 15 O 4.076435 2.652457 2.402570 1.361620 2.376055 16 H 3.474392 2.115584 2.394323 1.900771 3.165463 17 H 1.087300 2.015549 3.269248 4.337991 5.608918 18 H 1.092807 2.082987 2.721186 4.018678 5.042151 19 H 1.092807 2.082987 2.721186 4.018678 5.042151 6 7 8 9 10 6 C 0.000000 7 C 1.394501 0.000000 8 C 2.411847 1.388195 0.000000 9 H 3.390227 2.141993 1.081264 0.000000 10 H 2.140051 1.082178 2.153503 2.480023 0.000000 11 C 1.474236 2.496091 3.767697 4.636036 2.695750 12 O 2.386658 2.895023 4.279891 4.953362 2.608823 13 H 2.183448 3.449989 4.594796 5.549558 3.785513 14 H 2.165534 3.406494 3.874113 4.955376 4.294078 15 O 3.656492 4.154121 3.672020 4.551400 5.236110 16 H 4.313124 4.549501 3.780561 4.488282 5.617148 17 H 6.016840 5.303664 3.924703 3.657614 6.010711 18 H 5.115338 4.183573 2.853774 2.374845 4.731986 19 H 5.115338 4.183573 2.853774 2.374845 4.731986 11 12 13 14 15 11 C 0.000000 12 O 1.211452 0.000000 13 H 1.110392 2.014532 0.000000 14 H 2.697387 3.908499 2.373724 0.000000 15 O 4.854738 5.976971 4.872770 2.596948 0.000000 16 H 5.621768 6.687984 5.746312 3.533738 0.967379 17 H 7.485138 8.167213 8.084794 6.466476 4.463338 18 H 6.515579 7.038603 7.254776 6.024092 4.597302 19 H 6.515579 7.038603 7.254776 6.024092 4.597302 16 17 18 19 16 H 0.000000 17 H 3.681982 0.000000 18 H 4.087250 1.781278 0.000000 19 H 4.087250 1.781278 1.788630 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),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 0.945681 3.378323 0.000000 2 8 0 -0.194234 2.522601 0.000000 3 6 0 -0.000000 1.171719 0.000000 4 6 0 -1.190341 0.422364 0.000000 5 6 0 -1.126034 -0.957440 0.000000 6 6 0 0.113874 -1.607223 0.000000 7 6 0 1.290744 -0.859152 0.000000 8 6 0 1.235510 0.527944 0.000000 9 1 0 2.151671 1.102209 0.000000 10 1 0 2.241418 -1.376190 0.000000 11 6 0 0.153139 -3.080936 0.000000 12 8 0 1.162200 -3.751320 0.000000 13 1 0 -0.844093 -3.569299 0.000000 14 1 0 -2.050088 -1.524760 0.000000 15 8 0 -2.399412 1.048587 0.000000 16 1 0 -2.245167 2.003590 0.000000 17 1 0 0.555904 4.393358 0.000000 18 1 0 1.553243 3.219277 0.894315 19 1 0 1.553243 3.219277 -0.894315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3799219 0.6808959 0.5312211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.4366951826 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= 345 RedAO= T EigKep= 1.55D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262002/Gau-174275.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') (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') (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) = -535.490397676 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 345 NOA= 40 NOB= 40 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.23101819D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=2700462361. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 2.14D-14 1.75D-09 XBig12= 2.17D+02 9.40D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.14D-14 1.75D-09 XBig12= 5.88D+01 1.14D+00. 57 vectors produced by pass 2 Test12= 2.14D-14 1.75D-09 XBig12= 6.50D-01 9.99D-02. 57 vectors produced by pass 3 Test12= 2.14D-14 1.75D-09 XBig12= 3.83D-03 1.05D-02. 57 vectors produced by pass 4 Test12= 2.14D-14 1.75D-09 XBig12= 1.11D-05 3.59D-04. 52 vectors produced by pass 5 Test12= 2.14D-14 1.75D-09 XBig12= 1.61D-08 1.20D-05. 20 vectors produced by pass 6 Test12= 2.14D-14 1.75D-09 XBig12= 1.91D-11 7.01D-07. 3 vectors produced by pass 7 Test12= 2.14D-14 1.75D-09 XBig12= 3.07D-14 3.05D-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 111.42 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') (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') (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 -- -19.18987 -19.16705 -19.11662 -10.25872 -10.25692 Alpha occ. eigenvalues -- -10.25044 -10.25015 -10.19512 -10.19166 -10.18932 Alpha occ. eigenvalues -- -10.18823 -1.10762 -1.07271 -1.04611 -0.87712 Alpha occ. eigenvalues -- -0.78972 -0.77019 -0.73422 -0.65506 -0.63405 Alpha occ. eigenvalues -- -0.60410 -0.56396 -0.54713 -0.50161 -0.49855 Alpha occ. eigenvalues -- -0.49337 -0.46953 -0.45821 -0.43655 -0.43538 Alpha occ. eigenvalues -- -0.41941 -0.40586 -0.40256 -0.37988 -0.37091 Alpha occ. eigenvalues -- -0.36349 -0.34042 -0.26730 -0.26130 -0.23526 Alpha virt. eigenvalues -- -0.06716 -0.02458 -0.01133 -0.00451 0.01581 Alpha virt. eigenvalues -- 0.02248 0.03011 0.03464 0.04061 0.04330 Alpha virt. eigenvalues -- 0.05375 0.05987 0.06247 0.07870 0.08066 Alpha virt. eigenvalues -- 0.09103 0.09608 0.10129 0.11589 0.11602 Alpha virt. eigenvalues -- 0.12087 0.13254 0.13551 0.14063 0.14621 Alpha virt. eigenvalues -- 0.14833 0.15504 0.16085 0.16764 0.17076 Alpha virt. eigenvalues -- 0.17830 0.18409 0.18878 0.19710 0.19810 Alpha virt. eigenvalues -- 0.20312 0.20713 0.21559 0.21747 0.22812 Alpha virt. eigenvalues -- 0.23549 0.24354 0.24422 0.24558 0.26579 Alpha virt. eigenvalues -- 0.26865 0.27724 0.28200 0.29100 0.29201 Alpha virt. eigenvalues -- 0.29902 0.30077 0.31101 0.32508 0.32896 Alpha virt. eigenvalues -- 0.33451 0.34190 0.35423 0.36350 0.38336 Alpha virt. eigenvalues -- 0.38987 0.40399 0.40471 0.41063 0.43071 Alpha virt. eigenvalues -- 0.45946 0.47868 0.48545 0.49038 0.50470 Alpha virt. eigenvalues -- 0.51499 0.51502 0.52111 0.52615 0.54148 Alpha virt. eigenvalues -- 0.54214 0.55658 0.55905 0.56521 0.58227 Alpha virt. eigenvalues -- 0.59493 0.59561 0.60866 0.61749 0.63348 Alpha virt. eigenvalues -- 0.64164 0.64750 0.66289 0.66808 0.68402 Alpha virt. eigenvalues -- 0.69371 0.69898 0.70106 0.71831 0.72689 Alpha virt. eigenvalues -- 0.74904 0.75788 0.77408 0.78092 0.78382 Alpha virt. eigenvalues -- 0.79620 0.80843 0.81331 0.83203 0.84600 Alpha virt. eigenvalues -- 0.84652 0.85187 0.87147 0.88392 0.92438 Alpha virt. eigenvalues -- 0.93495 0.94531 0.96105 0.97209 0.98808 Alpha virt. eigenvalues -- 0.99958 1.01061 1.06365 1.06620 1.06650 Alpha virt. eigenvalues -- 1.08095 1.08440 1.09600 1.11182 1.12036 Alpha virt. eigenvalues -- 1.12602 1.14801 1.17019 1.17811 1.17917 Alpha virt. eigenvalues -- 1.20398 1.20563 1.21730 1.23152 1.24526 Alpha virt. eigenvalues -- 1.28363 1.31890 1.32792 1.32984 1.33526 Alpha virt. eigenvalues -- 1.35342 1.35795 1.36326 1.37750 1.41528 Alpha virt. eigenvalues -- 1.41585 1.45234 1.46554 1.50340 1.54515 Alpha virt. eigenvalues -- 1.56150 1.56738 1.58341 1.61939 1.63690 Alpha virt. eigenvalues -- 1.66607 1.67565 1.70705 1.71233 1.72280 Alpha virt. eigenvalues -- 1.74462 1.77741 1.79172 1.79534 1.82433 Alpha virt. eigenvalues -- 1.84224 1.85342 1.87554 1.90063 1.97760 Alpha virt. eigenvalues -- 1.98396 1.99020 2.03308 2.06849 2.07884 Alpha virt. eigenvalues -- 2.10544 2.11740 2.14082 2.16995 2.20222 Alpha virt. eigenvalues -- 2.22904 2.23960 2.29244 2.32537 2.35575 Alpha virt. eigenvalues -- 2.36348 2.36946 2.43252 2.49034 2.50962 Alpha virt. eigenvalues -- 2.55188 2.59591 2.60804 2.61518 2.62957 Alpha virt. eigenvalues -- 2.65738 2.67623 2.70286 2.71648 2.72965 Alpha virt. eigenvalues -- 2.74612 2.76735 2.79668 2.83718 2.86761 Alpha virt. eigenvalues -- 2.88564 2.89287 2.90069 2.91737 2.97533 Alpha virt. eigenvalues -- 3.03434 3.06602 3.07523 3.09483 3.09797 Alpha virt. eigenvalues -- 3.10515 3.15346 3.16299 3.16371 3.21941 Alpha virt. eigenvalues -- 3.25477 3.27681 3.30250 3.31027 3.31101 Alpha virt. eigenvalues -- 3.33341 3.33911 3.35184 3.38520 3.40360 Alpha virt. eigenvalues -- 3.42833 3.44475 3.46958 3.47038 3.49738 Alpha virt. eigenvalues -- 3.51399 3.54463 3.55560 3.56848 3.59099 Alpha virt. eigenvalues -- 3.60172 3.60877 3.62292 3.62504 3.66841 Alpha virt. eigenvalues -- 3.68678 3.69661 3.73398 3.75874 3.77306 Alpha virt. eigenvalues -- 3.84092 3.85911 3.91467 3.95132 3.96222 Alpha virt. eigenvalues -- 3.98597 4.00336 4.02206 4.08298 4.11055 Alpha virt. eigenvalues -- 4.13022 4.14903 4.18758 4.24744 4.45374 Alpha virt. eigenvalues -- 4.48069 4.67299 4.76465 4.88206 4.97966 Alpha virt. eigenvalues -- 5.03697 5.04538 5.23965 5.27588 5.43522 Alpha virt. eigenvalues -- 5.59632 5.85525 6.00712 6.05773 6.79716 Alpha virt. eigenvalues -- 6.83250 6.86719 6.90515 6.97622 7.01552 Alpha virt. eigenvalues -- 7.01962 7.02263 7.06472 7.22291 7.25552 Alpha virt. eigenvalues -- 7.29453 7.34798 7.44502 7.50823 23.70847 Alpha virt. eigenvalues -- 23.96818 23.98248 24.03301 24.08479 24.13637 Alpha virt. eigenvalues -- 24.17726 24.20951 49.97778 50.00485 50.04809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817262 0.218572 -0.053356 0.046549 0.009058 -0.014532 2 O 0.218572 8.579005 0.365074 -0.634964 0.046546 -0.052819 3 C -0.053356 0.365074 8.139073 -1.121650 -0.479590 -1.378066 4 C 0.046549 -0.634964 -1.121650 10.144279 -1.110020 0.292708 5 C 0.009058 0.046546 -0.479590 -1.110020 9.190240 -0.472584 6 C -0.014532 -0.052819 -1.378066 0.292708 -0.472584 7.022985 7 C -0.065975 0.052076 -0.170848 -0.466681 -0.982737 0.574860 8 C -0.070860 0.099532 0.496423 -1.280997 -0.478226 -0.020701 9 H -0.003577 -0.010316 -0.173644 -0.037100 -0.019777 0.060524 10 H 0.001046 -0.000424 0.030069 -0.033710 0.073585 -0.001678 11 C -0.004184 -0.006581 -0.002083 -0.213076 0.084828 -0.426101 12 O 0.000239 -0.000016 -0.016834 0.033598 0.013716 0.110747 13 H 0.000058 -0.000026 0.015319 0.096000 0.142625 -0.224661 14 H 0.000205 -0.000889 0.027999 0.020608 0.391821 -0.097653 15 O 0.002446 -0.004879 0.072210 0.267036 -0.167210 -0.091038 16 H 0.001002 0.032816 -0.155611 0.083963 0.068510 0.018702 17 H 0.402410 -0.046830 0.009525 0.010690 0.001568 0.000037 18 H 0.418365 -0.040063 -0.016694 -0.000636 0.000379 0.000288 19 H 0.418365 -0.040063 -0.016694 -0.000636 0.000379 0.000288 7 8 9 10 11 12 1 C -0.065975 -0.070860 -0.003577 0.001046 -0.004184 0.000239 2 O 0.052076 0.099532 -0.010316 -0.000424 -0.006581 -0.000016 3 C -0.170848 0.496423 -0.173644 0.030069 -0.002083 -0.016834 4 C -0.466681 -1.280997 -0.037100 -0.033710 -0.213076 0.033598 5 C -0.982737 -0.478226 -0.019777 0.073585 0.084828 0.013716 6 C 0.574860 -0.020701 0.060524 -0.001678 -0.426101 0.110747 7 C 10.507628 -3.213245 -0.022778 0.373715 0.303448 -0.301247 8 C -3.213245 9.963732 0.537459 -0.077997 -0.119967 0.128798 9 H -0.022778 0.537459 0.578085 -0.005151 0.004356 0.000118 10 H 0.373715 -0.077997 -0.005151 0.538337 -0.023670 0.007186 11 C 0.303448 -0.119967 0.004356 -0.023670 5.527188 0.354221 12 O -0.301247 0.128798 0.000118 0.007186 0.354221 8.148219 13 H -0.112224 0.015318 0.000035 0.000394 0.393734 -0.068511 14 H -0.001633 0.000987 0.000112 -0.000381 -0.006601 0.000376 15 O -0.013714 0.002001 -0.000105 0.000214 -0.003417 -0.000060 16 H -0.008687 -0.021542 -0.000100 -0.000004 0.000687 0.000003 17 H -0.001206 -0.006483 0.000180 -0.000001 0.000012 0.000000 18 H 0.010310 0.001834 -0.000701 0.000038 0.000063 0.000001 19 H 0.010310 0.001834 -0.000701 0.000038 0.000063 0.000001 13 14 15 16 17 18 1 C 0.000058 0.000205 0.002446 0.001002 0.402410 0.418365 2 O -0.000026 -0.000889 -0.004879 0.032816 -0.046830 -0.040063 3 C 0.015319 0.027999 0.072210 -0.155611 0.009525 -0.016694 4 C 0.096000 0.020608 0.267036 0.083963 0.010690 -0.000636 5 C 0.142625 0.391821 -0.167210 0.068510 0.001568 0.000379 6 C -0.224661 -0.097653 -0.091038 0.018702 0.000037 0.000288 7 C -0.112224 -0.001633 -0.013714 -0.008687 -0.001206 0.010310 8 C 0.015318 0.000987 0.002001 -0.021542 -0.006483 0.001834 9 H 0.000035 0.000112 -0.000105 -0.000100 0.000180 -0.000701 10 H 0.000394 -0.000381 0.000214 -0.000004 -0.000001 0.000038 11 C 0.393734 -0.006601 -0.003417 0.000687 0.000012 0.000063 12 O -0.068511 0.000376 -0.000060 0.000003 0.000000 0.000001 13 H 0.652635 0.008886 0.000051 0.000004 0.000000 0.000000 14 H 0.008886 0.554690 -0.001127 0.000157 -0.000001 -0.000002 15 O 0.000051 -0.001127 8.138657 0.269725 0.000028 0.000135 16 H 0.000004 0.000157 0.269725 0.402403 0.000235 -0.000005 17 H 0.000000 -0.000001 0.000028 0.000235 0.537912 -0.026110 18 H 0.000000 -0.000002 0.000135 -0.000005 -0.026110 0.555371 19 H 0.000000 -0.000002 0.000135 -0.000005 -0.026110 -0.046322 19 1 C 0.418365 2 O -0.040063 3 C -0.016694 4 C -0.000636 5 C 0.000379 6 C 0.000288 7 C 0.010310 8 C 0.001834 9 H -0.000701 10 H 0.000038 11 C 0.000063 12 O 0.000001 13 H 0.000000 14 H -0.000002 15 O 0.000135 16 H -0.000005 17 H -0.026110 18 H -0.046322 19 H 0.555371 Mulliken charges: 1 1 C -0.123091 2 O -0.555751 3 C 0.429378 4 C -0.095960 5 C -0.313111 6 C 0.698697 7 C -0.471372 8 C 0.042101 9 H 0.093081 10 H 0.118395 11 C 0.137079 12 O -0.410555 13 H 0.080361 14 H 0.102446 15 O -0.471087 16 H 0.307745 17 H 0.144145 18 H 0.143749 19 H 0.143749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.308553 2 O -0.555751 3 C 0.429378 4 C -0.095960 5 C -0.210665 6 C 0.698697 7 C -0.352978 8 C 0.135182 11 C 0.217440 12 O -0.410555 15 O -0.163342 APT charges: 1 1 C 0.529024 2 O -0.963587 3 C 0.589493 4 C 0.372317 5 C 0.025406 6 C -0.390487 7 C 0.013074 8 C -0.148884 9 H 0.051553 10 H 0.073483 11 C 1.050232 12 O -0.784970 13 H -0.066015 14 H 0.064901 15 O -0.698820 16 H 0.322106 17 H 0.006604 18 H -0.022716 19 H -0.022716 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.490197 2 O -0.963587 3 C 0.589493 4 C 0.372317 5 C 0.090307 6 C -0.390487 7 C 0.086557 8 C -0.097331 11 C 0.984217 12 O -0.784970 15 O -0.376714 Electronic spatial extent (au): = 2005.3572 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1659 Y= 5.3677 Z= -0.0000 Tot= 5.3703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.8323 YY= -65.3181 ZZ= -66.1081 XY= 11.6112 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5872 YY= 0.1014 ZZ= -0.6886 XY= 11.6112 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9484 YYY= 111.6982 ZZZ= -0.0000 XYY= -31.4339 XXY= 16.4338 XXZ= -0.0000 XZZ= -1.1848 YZZ= 2.8434 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -639.7423 YYYY= -1990.4545 ZZZZ= -77.1049 XXXY= 65.6599 XXXZ= -0.0000 YYYX= 203.4173 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -412.5992 XXZZ= -121.5676 YYZZ= -325.6942 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 18.8714 N-N= 5.804366951826D+02 E-N=-2.412492496496D+03 KE= 5.334484201652D+02 Symmetry A' KE= 5.118460645480D+02 Symmetry A" KE= 2.160235561716D+01 Exact polarizability: 112.713 -3.621 160.243 -0.000 0.000 61.290 Approx polarizability: 191.182 -14.909 238.392 -0.000 0.000 95.647 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 --- -6.1527 -0.0007 -0.0002 0.0003 2.3852 3.5551 Low frequencies --- 70.5419 104.3072 158.6672 Diagonal vibrational polarizability: 10.3071281 29.7321685 50.9763506 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 -- 70.5394 104.3066 158.6671 Red. masses -- 3.5849 5.4928 3.2149 Frc consts -- 0.0105 0.0352 0.0477 IR Inten -- 0.9262 9.4368 0.8508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.29 -0.00 0.00 -0.12 0.00 -0.00 -0.01 2 8 0.00 0.00 -0.09 0.00 -0.00 0.28 0.00 -0.00 0.22 3 6 -0.00 0.00 -0.12 0.00 0.00 0.06 -0.00 -0.00 0.02 4 6 -0.00 0.00 -0.04 0.00 0.00 -0.03 -0.00 0.00 -0.05 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.20 -0.00 0.00 0.06 6 6 -0.00 0.00 -0.05 0.00 -0.00 -0.21 -0.00 -0.00 0.05 7 6 -0.00 0.00 -0.17 -0.00 -0.00 -0.15 -0.00 -0.00 -0.11 8 6 -0.00 0.00 -0.21 -0.00 -0.00 -0.04 -0.00 -0.00 -0.09 9 1 -0.00 0.00 -0.30 -0.00 -0.00 0.00 -0.00 -0.00 -0.14 10 1 -0.00 0.00 -0.22 -0.00 0.00 -0.15 -0.00 -0.00 -0.18 11 6 0.00 0.00 0.09 0.00 -0.00 -0.11 0.00 0.00 0.20 12 8 0.00 0.00 0.16 0.00 -0.00 0.34 0.00 0.00 -0.09 13 1 0.00 -0.00 0.14 0.00 -0.00 -0.43 0.00 -0.00 0.61 14 1 -0.00 -0.00 0.10 -0.00 0.00 -0.27 -0.00 0.00 0.12 15 8 -0.00 -0.00 0.04 0.00 0.00 0.07 -0.00 0.00 -0.20 16 1 -0.00 -0.00 0.06 0.00 0.00 0.15 -0.00 0.00 -0.18 17 1 0.00 -0.00 0.46 -0.00 0.00 -0.03 0.00 -0.00 0.27 18 1 -0.16 -0.21 0.36 0.29 0.04 -0.31 0.28 -0.13 -0.22 19 1 0.16 0.21 0.36 -0.29 -0.04 -0.31 -0.28 0.13 -0.22 4 5 6 A' A" A' Frequencies -- 170.1719 228.3516 240.2198 Red. masses -- 5.4240 1.1461 4.1982 Frc consts -- 0.0925 0.0352 0.1427 IR Inten -- 7.3661 0.2651 0.6189 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.21 -0.00 -0.00 -0.00 -0.00 -0.21 0.14 0.00 2 8 0.07 -0.01 -0.00 -0.00 0.00 -0.05 -0.02 -0.09 -0.00 3 6 -0.07 -0.03 -0.00 -0.00 0.00 -0.03 0.09 -0.08 -0.00 4 6 -0.10 0.01 0.00 0.00 0.00 0.00 0.04 -0.00 -0.00 5 6 -0.14 -0.00 -0.00 0.00 0.00 0.01 -0.10 -0.01 0.00 6 6 -0.14 -0.01 -0.00 0.00 0.00 0.04 -0.11 -0.06 0.00 7 6 -0.13 -0.04 0.00 0.00 0.00 0.07 -0.07 -0.13 0.00 8 6 -0.09 -0.05 0.00 -0.00 0.00 0.01 0.05 -0.12 -0.00 9 1 -0.08 -0.08 0.00 -0.00 0.00 -0.03 0.09 -0.16 -0.00 10 1 -0.16 -0.08 0.00 0.00 0.00 0.09 -0.12 -0.21 0.00 11 6 0.09 0.01 -0.00 -0.00 0.00 -0.05 0.00 -0.06 -0.00 12 8 0.27 0.26 0.00 -0.00 -0.00 0.01 0.11 0.09 0.00 13 1 0.21 -0.23 -0.00 -0.00 0.00 -0.20 0.07 -0.19 -0.00 14 1 -0.15 0.02 -0.00 0.00 -0.00 -0.01 -0.13 0.05 0.00 15 8 -0.09 0.06 0.00 -0.00 -0.00 0.01 0.17 0.23 0.00 16 1 -0.06 0.06 0.00 -0.00 -0.00 -0.01 0.39 0.19 -0.00 17 1 0.42 -0.14 0.00 0.00 0.00 0.58 -0.43 0.05 0.00 18 1 0.20 -0.33 -0.00 0.28 -0.40 -0.26 -0.17 0.27 0.00 19 1 0.20 -0.33 0.00 -0.28 0.40 -0.26 -0.17 0.27 -0.00 7 8 9 A" A' A" Frequencies -- 257.1504 347.9979 353.5789 Red. masses -- 3.1768 4.4648 4.4106 Frc consts -- 0.1238 0.3186 0.3249 IR Inten -- 6.1736 2.7698 2.6251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.08 0.31 -0.00 -0.00 -0.00 -0.02 2 8 0.00 0.00 0.01 0.17 0.13 -0.00 -0.00 -0.00 -0.18 3 6 0.00 -0.00 0.08 0.03 0.09 0.00 -0.00 -0.00 0.22 4 6 -0.00 -0.00 0.13 0.02 0.04 0.00 -0.00 0.00 0.16 5 6 -0.00 -0.00 0.26 -0.03 0.01 0.00 0.00 0.00 0.04 6 6 -0.00 0.00 0.09 -0.10 -0.10 -0.00 0.00 0.00 -0.26 7 6 -0.00 -0.00 -0.09 -0.11 -0.09 -0.00 0.00 0.00 -0.22 8 6 0.00 -0.00 -0.06 -0.04 -0.08 0.00 -0.00 0.00 0.27 9 1 0.00 -0.00 -0.21 0.01 -0.15 0.00 -0.00 0.00 0.39 10 1 -0.00 -0.00 -0.29 -0.11 -0.10 -0.00 0.00 0.00 -0.37 11 6 0.00 0.00 -0.20 -0.01 -0.12 0.00 0.00 -0.00 0.06 12 8 0.00 0.00 0.07 0.07 -0.02 0.00 -0.00 -0.00 0.02 13 1 0.00 -0.00 -0.72 0.04 -0.23 0.00 -0.00 0.00 0.48 14 1 -0.00 0.00 0.30 -0.10 0.13 -0.00 0.00 -0.00 0.07 15 8 -0.00 -0.00 -0.18 -0.11 -0.19 -0.00 0.00 0.00 -0.06 16 1 -0.00 -0.00 -0.20 -0.34 -0.16 -0.00 0.00 0.00 -0.05 17 1 0.00 -0.00 -0.10 -0.11 0.24 0.00 -0.00 -0.00 0.26 18 1 -0.06 0.07 0.06 0.11 0.43 0.00 0.04 -0.21 -0.09 19 1 0.06 -0.07 0.06 0.11 0.43 -0.00 -0.04 0.21 -0.09 10 11 12 A' A" A" Frequencies -- 384.7427 415.8315 465.3619 Red. masses -- 8.5812 1.0910 3.0101 Frc consts -- 0.7484 0.1112 0.3841 IR Inten -- 3.1064 102.7106 0.4715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 0.08 -0.17 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 3 6 0.13 -0.13 0.00 0.00 0.00 -0.04 -0.00 -0.00 0.22 4 6 0.08 -0.05 0.00 0.00 0.00 -0.01 -0.00 0.00 0.23 5 6 0.01 0.02 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.18 6 6 -0.04 0.13 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.07 7 6 0.09 -0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.07 8 6 0.18 -0.10 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.16 9 1 0.16 -0.08 0.00 0.00 -0.00 0.05 -0.00 0.00 -0.57 10 1 -0.01 -0.25 -0.00 -0.00 -0.00 0.02 0.00 -0.00 0.04 11 6 -0.21 0.29 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 12 8 -0.14 0.43 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 13 1 -0.20 0.25 0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 14 1 0.02 0.01 -0.00 -0.00 0.00 0.10 0.00 -0.00 -0.64 15 8 -0.02 -0.29 -0.00 0.00 -0.00 -0.06 -0.00 0.00 -0.07 16 1 -0.27 -0.26 -0.00 -0.00 -0.00 0.99 0.00 0.00 0.27 17 1 -0.25 -0.08 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 18 1 -0.04 0.10 0.00 0.01 0.00 -0.01 -0.04 -0.02 0.01 19 1 -0.04 0.10 -0.00 -0.01 -0.00 -0.01 0.04 0.02 0.01 13 14 15 A' A' A" Frequencies -- 505.3048 594.0033 596.7104 Red. masses -- 6.1116 4.9530 3.8774 Frc consts -- 0.9194 1.0297 0.8134 IR Inten -- 12.3730 8.1645 2.7300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.00 -0.11 -0.12 0.00 -0.00 -0.00 -0.01 2 8 -0.23 0.18 -0.00 -0.13 0.03 0.00 -0.00 0.00 -0.05 3 6 0.07 0.17 0.00 0.08 0.07 -0.00 0.00 0.00 0.14 4 6 0.26 -0.02 0.00 0.03 0.25 0.00 0.00 0.00 -0.23 5 6 -0.02 -0.01 -0.00 0.15 0.27 0.00 0.00 0.00 -0.11 6 6 -0.13 -0.08 -0.00 0.02 -0.03 -0.00 0.00 -0.00 0.33 7 6 -0.19 0.03 0.00 0.11 -0.19 0.00 0.00 -0.00 -0.20 8 6 0.03 0.08 -0.00 0.10 -0.15 -0.00 0.00 -0.00 0.13 9 1 0.16 -0.14 -0.00 0.15 -0.23 0.00 0.00 -0.00 -0.06 10 1 -0.19 0.02 0.00 0.09 -0.24 0.00 0.00 -0.00 -0.75 11 6 -0.09 -0.08 0.00 -0.01 -0.09 -0.00 -0.00 -0.00 0.03 12 8 0.00 0.06 0.00 0.05 -0.01 0.00 0.00 -0.00 -0.01 13 1 -0.04 -0.18 0.00 0.02 -0.16 0.00 0.00 -0.00 -0.33 14 1 -0.16 0.24 -0.00 0.08 0.38 0.00 0.00 0.00 -0.19 15 8 0.28 -0.18 -0.00 -0.17 0.03 -0.00 -0.00 0.00 0.06 16 1 0.11 -0.16 -0.00 -0.44 0.07 -0.00 -0.00 0.00 0.18 17 1 0.36 0.04 0.00 0.08 -0.05 -0.00 0.00 -0.00 0.02 18 1 -0.07 -0.34 -0.01 -0.13 -0.23 -0.01 -0.01 -0.02 -0.01 19 1 -0.07 -0.34 0.01 -0.13 -0.23 0.01 0.01 0.02 -0.01 16 17 18 A' A" A' Frequencies -- 639.7362 732.1323 767.7859 Red. masses -- 6.0890 3.9395 4.5866 Frc consts -- 1.4682 1.2441 1.5930 IR Inten -- 26.4058 0.3797 10.4020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 -0.00 0.00 0.00 -0.01 0.07 0.10 -0.00 2 8 0.08 -0.16 0.00 -0.00 0.00 -0.04 -0.17 0.19 0.00 3 6 0.17 -0.02 0.00 -0.00 -0.00 0.33 0.07 -0.02 -0.00 4 6 0.04 0.07 -0.00 -0.00 -0.00 -0.30 -0.08 -0.10 0.00 5 6 -0.23 0.11 -0.00 0.00 -0.00 0.09 -0.18 -0.16 -0.00 6 6 -0.16 0.14 -0.00 0.00 -0.00 -0.16 -0.02 0.08 0.00 7 6 -0.17 0.17 0.00 0.00 -0.00 0.16 0.10 -0.14 0.00 8 6 0.25 0.17 0.00 0.00 0.00 -0.10 0.22 -0.09 0.00 9 1 0.30 0.07 -0.00 0.00 0.00 -0.59 0.29 -0.18 -0.00 10 1 -0.30 -0.07 -0.00 0.00 -0.00 0.07 -0.05 -0.43 -0.00 11 6 0.17 0.04 -0.00 -0.00 -0.00 -0.02 0.11 0.15 0.00 12 8 0.04 -0.21 0.00 -0.00 0.00 0.01 -0.02 -0.05 0.00 13 1 0.15 0.08 -0.00 -0.00 -0.00 0.10 0.06 0.24 -0.00 14 1 -0.33 0.28 0.00 0.00 -0.00 0.60 -0.08 -0.33 -0.00 15 8 -0.07 -0.08 -0.00 -0.00 0.00 0.04 -0.08 0.03 -0.00 16 1 -0.32 -0.05 -0.00 0.00 0.00 0.06 0.06 0.02 0.00 17 1 -0.20 -0.14 0.00 0.00 0.00 -0.01 0.38 0.22 0.00 18 1 -0.05 -0.01 -0.00 -0.02 -0.02 0.00 0.02 -0.12 -0.01 19 1 -0.05 -0.01 0.00 0.02 0.02 0.00 0.02 -0.12 0.01 19 20 21 A' A" A" Frequencies -- 797.4295 819.5067 893.7822 Red. masses -- 6.0330 1.4286 1.4263 Frc consts -- 2.2603 0.5653 0.6713 IR Inten -- 61.5976 35.3725 17.0523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 -0.01 -0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.08 0.01 0.00 0.00 0.00 0.10 -0.00 0.00 -0.00 4 6 0.05 0.06 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.08 5 6 0.01 0.14 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.17 6 6 -0.02 0.13 -0.00 0.00 -0.00 0.04 0.00 -0.00 0.03 7 6 -0.09 -0.14 -0.00 0.00 0.00 -0.08 0.00 -0.00 -0.02 8 6 -0.30 -0.24 -0.00 0.00 0.00 -0.13 0.00 0.00 0.02 9 1 -0.29 -0.25 0.00 0.00 -0.00 0.78 0.00 0.00 -0.06 10 1 -0.12 -0.18 0.00 0.00 -0.00 0.58 0.00 -0.00 0.10 11 6 0.25 0.32 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.04 12 8 -0.02 -0.13 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 13 1 0.14 0.54 -0.00 -0.00 -0.00 -0.13 0.00 0.00 -0.20 14 1 -0.03 0.22 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.95 15 8 0.17 -0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 16 1 0.02 -0.07 0.00 0.00 0.00 0.03 -0.00 0.00 -0.04 17 1 -0.05 -0.01 -0.00 0.00 0.00 0.03 0.00 0.00 -0.00 18 1 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 19 1 -0.01 0.02 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 22 23 24 A" A' A" Frequencies -- 952.0878 967.3908 1025.2885 Red. masses -- 1.3249 3.5388 1.8105 Frc consts -- 0.7076 1.9512 1.1213 IR Inten -- 0.0469 21.8329 1.2802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.03 -0.00 0.00 0.00 -0.00 2 8 -0.00 -0.00 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.01 -0.08 -0.08 0.00 -0.00 -0.00 0.01 4 6 -0.00 0.00 -0.02 -0.04 0.04 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.03 -0.22 0.11 -0.00 0.00 0.00 -0.03 6 6 -0.00 0.00 0.00 -0.06 0.11 0.00 -0.00 -0.00 0.11 7 6 0.00 -0.00 -0.13 0.29 -0.04 0.00 -0.00 0.00 -0.04 8 6 -0.00 0.00 0.10 -0.04 0.02 -0.00 0.00 0.00 0.01 9 1 -0.00 0.00 -0.57 -0.33 0.50 0.00 0.00 -0.00 -0.06 10 1 0.00 -0.00 0.77 0.29 -0.05 -0.00 -0.00 -0.00 0.22 11 6 -0.00 -0.00 0.03 -0.05 -0.12 -0.00 0.00 0.00 -0.23 12 8 0.00 -0.00 -0.01 0.03 -0.02 0.00 0.00 -0.00 0.06 13 1 0.00 -0.00 -0.16 0.02 -0.27 0.00 -0.00 0.00 0.92 14 1 -0.00 0.00 -0.12 -0.36 0.34 0.00 0.00 0.00 0.16 15 8 0.00 -0.00 0.00 0.12 -0.08 -0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.02 -0.06 0.00 -0.00 0.00 0.00 17 1 -0.00 -0.00 -0.01 0.03 0.02 0.00 0.00 -0.00 -0.00 18 1 -0.01 -0.00 0.00 0.04 0.05 0.00 -0.00 -0.00 0.00 19 1 0.01 0.00 0.00 0.04 0.05 -0.00 0.00 0.00 0.00 25 26 27 A' A' A" Frequencies -- 1046.5029 1131.5425 1171.7243 Red. masses -- 7.4215 1.7597 1.2669 Frc consts -- 4.7888 1.3275 1.0248 IR Inten -- 57.2629 144.7370 0.7178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 -0.26 0.00 0.06 0.04 -0.00 -0.00 0.00 0.14 2 8 0.32 0.22 -0.00 -0.06 -0.07 0.00 0.00 -0.00 -0.06 3 6 0.05 0.25 -0.00 0.05 0.03 0.00 0.00 -0.00 -0.00 4 6 0.05 0.02 0.00 0.09 0.01 -0.00 -0.00 0.00 0.00 5 6 -0.20 -0.20 0.00 -0.09 -0.05 -0.00 -0.00 0.00 0.00 6 6 0.02 -0.03 0.00 0.03 -0.12 -0.00 -0.00 0.00 0.00 7 6 0.16 -0.07 -0.00 0.04 0.04 0.00 -0.00 0.00 -0.00 8 6 -0.08 -0.02 0.00 -0.04 -0.05 -0.00 -0.00 -0.00 0.00 9 1 -0.06 -0.05 -0.00 0.09 -0.26 0.00 0.00 -0.00 -0.02 10 1 0.28 0.13 0.00 0.37 0.64 -0.00 0.00 0.00 0.00 11 6 0.01 0.03 -0.00 0.02 0.05 0.00 -0.00 -0.00 -0.00 12 8 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 13 1 -0.00 0.05 0.00 -0.03 0.15 -0.00 0.00 -0.00 0.00 14 1 -0.19 -0.24 -0.00 -0.35 0.37 0.00 0.00 -0.00 -0.01 15 8 -0.01 0.02 0.00 -0.05 0.03 -0.00 0.00 -0.00 0.00 16 1 -0.23 0.05 -0.00 -0.18 0.05 0.00 0.00 -0.00 -0.01 17 1 -0.22 -0.21 -0.00 0.01 0.02 0.00 0.00 0.00 -0.29 18 1 -0.22 -0.13 -0.03 0.02 -0.00 0.01 0.55 0.34 -0.17 19 1 -0.22 -0.13 0.03 0.02 -0.00 -0.01 -0.55 -0.34 -0.17 28 29 30 A' A' A' Frequencies -- 1177.3082 1197.1204 1229.6476 Red. masses -- 1.6012 1.4655 1.4564 Frc consts -- 1.3076 1.2374 1.2975 IR Inten -- 30.6792 13.0367 33.5284 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.10 0.07 -0.00 0.02 -0.08 0.00 2 8 -0.01 0.00 -0.00 0.07 0.01 0.00 0.00 0.08 -0.00 3 6 -0.02 0.04 -0.00 0.02 -0.07 0.00 -0.06 -0.02 -0.00 4 6 0.05 -0.06 0.00 -0.05 -0.06 -0.00 -0.09 -0.05 0.00 5 6 0.03 -0.01 0.00 0.02 0.06 -0.00 0.02 0.06 -0.00 6 6 0.02 -0.13 0.00 0.02 -0.02 -0.00 0.01 0.01 0.00 7 6 0.01 -0.09 -0.00 -0.02 0.01 0.00 0.00 0.02 0.00 8 6 0.01 0.10 0.00 0.00 0.00 -0.00 0.06 -0.02 0.00 9 1 -0.21 0.47 -0.00 -0.02 0.03 0.00 0.29 -0.39 -0.00 10 1 -0.19 -0.46 0.00 0.04 0.12 -0.00 0.09 0.19 0.00 11 6 0.03 0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 8 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.03 0.19 0.00 -0.02 0.05 -0.00 -0.00 0.00 0.00 14 1 -0.29 0.49 -0.00 -0.15 0.34 0.00 -0.14 0.32 -0.00 15 8 -0.05 0.02 0.00 -0.02 -0.02 -0.00 -0.00 -0.03 -0.00 16 1 0.13 -0.00 -0.00 0.40 -0.07 0.00 0.51 -0.10 -0.00 17 1 -0.15 -0.10 -0.00 0.52 0.31 0.00 -0.35 -0.22 -0.00 18 1 0.02 0.10 0.03 -0.09 -0.35 -0.08 0.04 0.24 0.05 19 1 0.02 0.10 -0.03 -0.09 -0.35 0.08 0.04 0.24 -0.05 31 32 33 A' A' A' Frequencies -- 1272.2788 1299.5394 1322.6621 Red. masses -- 3.1400 4.1335 1.6736 Frc consts -- 2.9947 4.1129 1.7250 IR Inten -- 122.3129 430.4046 32.5018 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.00 -0.02 -0.07 0.00 0.02 -0.03 0.00 2 8 -0.02 -0.14 0.00 -0.03 0.12 -0.00 -0.02 0.01 -0.00 3 6 0.09 0.25 0.00 0.12 -0.18 -0.00 0.13 0.01 0.00 4 6 0.07 -0.11 -0.00 0.28 -0.07 0.00 -0.06 0.01 -0.00 5 6 -0.05 0.03 0.00 0.06 -0.06 -0.00 -0.04 0.09 -0.00 6 6 0.05 0.17 -0.00 -0.08 0.18 0.00 -0.04 -0.08 0.00 7 6 0.05 -0.06 -0.00 -0.02 0.10 0.00 -0.04 -0.11 0.00 8 6 -0.13 0.05 0.00 -0.07 -0.15 0.00 0.00 0.04 0.00 9 1 0.13 -0.35 0.00 -0.46 0.44 -0.00 -0.22 0.41 -0.00 10 1 -0.06 -0.27 0.00 -0.00 0.16 0.00 0.27 0.47 0.00 11 6 -0.03 -0.06 0.00 -0.01 -0.04 -0.00 0.02 0.04 -0.00 12 8 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 13 1 0.04 -0.21 -0.00 0.09 -0.24 0.00 0.02 0.04 0.00 14 1 0.02 -0.08 0.00 -0.04 0.13 -0.00 0.29 -0.43 -0.00 15 8 -0.10 -0.01 0.00 -0.17 0.05 -0.00 -0.01 -0.03 -0.00 16 1 0.68 -0.11 0.00 0.32 -0.01 -0.00 0.37 -0.08 -0.00 17 1 -0.11 -0.02 0.00 0.01 -0.05 -0.00 -0.08 -0.06 -0.00 18 1 -0.05 -0.16 0.01 0.04 0.22 0.02 -0.01 0.07 0.03 19 1 -0.05 -0.16 -0.01 0.04 0.22 -0.02 -0.01 0.07 -0.03 34 35 36 A' A' A' Frequencies -- 1368.0041 1423.6590 1478.3529 Red. masses -- 3.8325 1.3520 1.2492 Frc consts -- 4.2258 1.6145 1.6086 IR Inten -- 88.7565 5.3724 15.5618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.00 0.01 0.01 -0.00 -0.08 -0.06 0.00 2 8 -0.03 0.07 -0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.22 -0.10 -0.00 -0.04 0.02 -0.00 -0.03 0.01 0.00 4 6 -0.09 -0.07 0.00 0.03 0.06 -0.00 0.03 -0.02 -0.00 5 6 -0.11 0.06 -0.00 -0.01 -0.02 -0.00 0.00 0.02 0.00 6 6 0.31 0.08 0.00 -0.05 -0.00 -0.00 -0.04 -0.00 0.00 7 6 -0.13 -0.04 0.00 0.02 0.05 0.00 0.03 -0.04 -0.00 8 6 -0.12 0.04 -0.00 0.03 -0.05 0.00 -0.02 0.06 -0.00 9 1 -0.06 -0.08 0.00 -0.05 0.07 -0.00 0.12 -0.15 0.00 10 1 -0.19 -0.13 -0.00 -0.03 -0.05 0.00 0.05 -0.00 -0.00 11 6 -0.06 -0.12 -0.00 -0.04 -0.06 0.00 -0.00 0.00 0.00 12 8 0.04 0.03 0.00 0.08 -0.01 0.00 0.01 -0.01 -0.00 13 1 -0.36 0.47 0.00 -0.49 0.79 -0.00 -0.06 0.11 -0.00 14 1 -0.16 0.13 -0.00 0.05 -0.12 -0.00 0.06 -0.07 0.00 15 8 0.04 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 0.00 16 1 -0.46 0.07 -0.00 0.26 -0.05 0.00 0.02 0.00 -0.00 17 1 0.01 -0.04 -0.00 -0.04 -0.01 0.00 0.52 0.18 -0.00 18 1 0.06 0.18 0.01 -0.03 -0.05 0.02 0.35 0.38 -0.20 19 1 0.06 0.18 -0.01 -0.03 -0.05 -0.02 0.35 0.38 0.20 37 38 39 A' A" A' Frequencies -- 1489.6029 1493.6223 1505.1460 Red. masses -- 2.4359 1.0454 1.0920 Frc consts -- 3.1846 1.3741 1.4575 IR Inten -- 19.4824 10.2472 26.6249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.00 -0.00 -0.00 -0.06 -0.04 0.04 -0.00 2 8 -0.03 -0.03 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.00 3 6 0.06 0.02 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 4 6 -0.06 0.21 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.00 5 6 -0.07 -0.06 -0.00 -0.00 0.00 0.00 -0.02 -0.01 0.00 6 6 0.11 -0.11 0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 7 6 0.01 0.16 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.00 8 6 -0.02 -0.09 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 9 1 -0.11 0.03 0.00 0.00 -0.00 -0.02 -0.04 0.03 -0.00 10 1 -0.27 -0.37 -0.00 0.00 -0.00 0.00 -0.05 -0.05 0.00 11 6 0.02 0.02 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 12 8 -0.04 0.02 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 13 1 0.17 -0.27 -0.00 -0.00 0.00 0.00 0.03 -0.04 0.00 14 1 -0.08 -0.09 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 15 8 -0.00 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 16 1 0.51 -0.12 -0.00 0.00 0.00 0.00 0.10 -0.02 0.00 17 1 0.32 0.09 -0.00 0.00 0.00 0.72 -0.37 -0.12 0.00 18 1 -0.04 0.26 0.08 -0.02 0.48 0.07 0.46 -0.24 -0.37 19 1 -0.04 0.26 -0.08 0.02 -0.48 0.07 0.46 -0.24 0.37 40 41 42 A' A' A' Frequencies -- 1542.2094 1619.8749 1644.9816 Red. masses -- 2.9344 7.2358 5.8210 Frc consts -- 4.1121 11.1867 9.2804 IR Inten -- 118.2987 92.4814 123.4199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.00 0.01 -0.02 0.00 0.02 0.01 0.00 2 8 -0.02 -0.06 -0.00 -0.04 0.01 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.21 -0.00 0.39 0.03 0.00 0.03 -0.15 -0.00 4 6 -0.15 -0.02 0.00 -0.29 -0.08 -0.00 -0.02 0.35 0.00 5 6 0.08 -0.12 0.00 0.22 -0.10 0.00 0.11 -0.32 -0.00 6 6 0.03 0.14 -0.00 -0.34 -0.05 0.00 -0.03 0.18 0.00 7 6 -0.10 -0.03 -0.00 0.21 0.17 -0.00 -0.05 -0.25 0.00 8 6 0.13 -0.16 0.00 -0.21 0.03 -0.00 -0.08 0.25 0.00 9 1 -0.29 0.53 -0.00 -0.05 -0.26 0.00 0.23 -0.24 0.00 10 1 0.09 0.36 0.00 -0.06 -0.35 0.00 0.22 0.24 -0.00 11 6 -0.01 -0.04 -0.00 -0.04 0.07 0.00 0.06 -0.07 -0.00 12 8 0.00 0.00 -0.00 0.06 -0.05 -0.00 -0.04 0.03 0.00 13 1 -0.01 -0.04 0.00 -0.09 0.15 -0.00 -0.04 0.10 0.00 14 1 -0.23 0.39 -0.00 -0.05 0.35 0.00 -0.30 0.32 0.00 15 8 0.05 -0.00 0.00 0.05 0.01 0.00 -0.01 -0.04 -0.00 16 1 -0.09 0.01 0.00 -0.27 0.05 0.00 0.36 -0.07 -0.00 17 1 0.16 0.05 0.00 -0.08 -0.05 -0.00 -0.05 -0.01 -0.00 18 1 0.14 0.12 -0.08 0.03 0.01 -0.01 -0.05 -0.04 0.04 19 1 0.14 0.12 0.08 0.03 0.01 0.01 -0.05 -0.04 -0.04 43 44 45 A' A' A' Frequencies -- 1756.0070 2881.7757 3020.6576 Red. masses -- 9.7657 1.0827 1.0330 Frc consts -- 17.7421 5.2975 5.5532 IR Inten -- 307.2764 121.7409 46.6748 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 -0.05 -0.01 0.00 2 8 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.02 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.03 -0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.01 0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.12 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.07 0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 10 1 -0.00 -0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.55 -0.41 0.00 -0.07 -0.04 -0.00 0.00 0.00 -0.00 12 8 -0.38 0.25 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.50 -0.00 0.88 0.46 0.00 -0.00 -0.00 -0.00 14 1 0.07 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 15 8 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.09 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 0.01 0.00 0.00 -0.00 0.00 0.00 -0.12 0.31 0.00 18 1 -0.00 0.01 0.01 0.00 -0.00 0.00 0.36 -0.10 0.55 19 1 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.36 -0.10 -0.55 46 47 48 A" A' A' Frequencies -- 3084.1631 3140.6633 3173.3090 Red. masses -- 1.1072 1.1013 1.0902 Frc consts -- 6.2049 6.4004 6.4680 IR Inten -- 24.3103 14.3236 2.7794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 0.05 -0.08 0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.05 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 1 -0.00 -0.00 0.00 0.03 0.02 -0.00 0.03 0.02 -0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 8 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 0.01 0.01 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.85 0.52 -0.00 15 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 1 -0.00 0.00 -0.02 -0.35 0.88 0.00 0.00 -0.00 0.00 18 1 0.39 -0.12 0.57 -0.11 0.02 -0.19 -0.00 -0.00 -0.00 19 1 -0.39 0.12 0.57 -0.11 0.02 0.19 -0.00 -0.00 0.00 49 50 51 A' A' A' Frequencies -- 3192.0217 3205.2293 3777.8920 Red. masses -- 1.0875 1.0934 1.0651 Frc consts -- 6.5287 6.6184 8.9563 IR Inten -- 1.0426 5.5229 100.8996 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 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 -0.06 0.03 -0.00 -0.05 0.03 -0.00 -0.00 0.00 0.00 8 6 0.05 0.03 -0.00 -0.06 -0.04 0.00 0.00 -0.00 -0.00 9 1 -0.52 -0.32 -0.00 0.66 0.42 0.00 -0.00 -0.00 0.00 10 1 0.69 -0.37 -0.00 0.54 -0.29 -0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 8 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 0.04 0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 15 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.06 -0.00 16 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.13 0.99 -0.00 17 1 -0.01 0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 18 1 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 0.00 19 1 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 152.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 758.319519 2650.539050 3397.344634 X -0.138298 0.990391 0.000000 Y 0.990391 0.138298 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) 0.11422 0.03268 0.02549 Rotational constants (GHZ): 2.37992 0.68090 0.53122 Zero-point vibrational energy 383604.0 (Joules/Mol) 91.68355 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.49 150.07 228.29 244.84 328.55 (Kelvin) 345.62 369.98 500.69 508.72 553.56 598.29 669.55 727.02 854.64 858.53 920.44 1053.38 1104.67 1147.32 1179.09 1285.95 1369.84 1391.86 1475.16 1505.68 1628.04 1685.85 1693.88 1722.39 1769.19 1830.53 1869.75 1903.02 1968.25 2048.33 2127.02 2143.21 2148.99 2165.57 2218.90 2330.64 2366.76 2526.50 4146.23 4346.05 4437.42 4518.71 4565.68 4592.61 4611.61 5435.54 Zero-point correction= 0.146107 (Hartree/Particle) Thermal correction to Energy= 0.156184 Thermal correction to Enthalpy= 0.157128 Thermal correction to Gibbs Free Energy= 0.110586 Sum of electronic and zero-point Energies= -535.344291 Sum of electronic and thermal Energies= -535.334214 Sum of electronic and thermal Enthalpies= -535.333270 Sum of electronic and thermal Free Energies= -535.379811 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.007 37.694 97.955 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.302 Vibrational 96.229 31.732 26.686 Vibration 1 0.598 1.968 4.138 Vibration 2 0.605 1.946 3.372 Vibration 3 0.621 1.893 2.566 Vibration 4 0.625 1.879 2.434 Vibration 5 0.651 1.798 1.892 Vibration 6 0.657 1.779 1.801 Vibration 7 0.667 1.751 1.681 Vibration 8 0.726 1.579 1.175 Vibration 9 0.730 1.568 1.150 Vibration 10 0.754 1.503 1.020 Vibration 11 0.779 1.436 0.906 Vibration 12 0.823 1.327 0.751 Vibration 13 0.861 1.238 0.645 Vibration 14 0.952 1.045 0.460 Vibration 15 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.136098D-50 -50.866149 -117.123636 Total V=0 0.217954D+17 16.338364 37.620473 Vib (Bot) 0.197433D-64 -64.704579 -148.987800 Vib (Bot) 1 0.292358D+01 0.465915 1.072808 Vib (Bot) 2 0.196587D+01 0.293555 0.675935 Vib (Bot) 3 0.127467D+01 0.105397 0.242686 Vib (Bot) 4 0.118418D+01 0.073418 0.169052 Vib (Bot) 5 0.863142D+00 -0.063918 -0.147177 Vib (Bot) 6 0.816173D+00 -0.088218 -0.203129 Vib (Bot) 7 0.756376D+00 -0.121262 -0.279216 Vib (Bot) 8 0.530861D+00 -0.275019 -0.633255 Vib (Bot) 9 0.520589D+00 -0.283505 -0.652794 Vib (Bot) 10 0.468374D+00 -0.329407 -0.758488 Vib (Bot) 11 0.423602D+00 -0.373042 -0.858962 Vib (Bot) 12 0.363870D+00 -0.439053 -1.010957 Vib (Bot) 13 0.323720D+00 -0.489830 -1.127875 Vib (Bot) 14 0.252927D+00 -0.597004 -1.374653 Vib (Bot) 15 0.251084D+00 -0.600181 -1.381968 Vib (V=0) 0.316179D+03 2.499933 5.756309 Vib (V=0) 1 0.346603D+01 0.539832 1.243009 Vib (V=0) 2 0.252846D+01 0.402856 0.927610 Vib (V=0) 3 0.186923D+01 0.271662 0.625524 Vib (V=0) 4 0.178541D+01 0.251739 0.579650 Vib (V=0) 5 0.149750D+01 0.175368 0.403799 Vib (V=0) 6 0.145715D+01 0.163505 0.376483 Vib (V=0) 7 0.140670D+01 0.148201 0.341247 Vib (V=0) 8 0.122926D+01 0.089642 0.206409 Vib (V=0) 9 0.122181D+01 0.087004 0.200335 Vib (V=0) 10 0.118511D+01 0.073758 0.169835 Vib (V=0) 11 0.115532D+01 0.062701 0.144373 Vib (V=0) 12 0.111839D+01 0.048592 0.111887 Vib (V=0) 13 0.109565D+01 0.039670 0.091345 Vib (V=0) 14 0.106033D+01 0.025442 0.058582 Vib (V=0) 15 0.105950D+01 0.025102 0.057800 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736923D+08 7.867422 18.115409 Rotational 0.935424D+06 5.971009 13.748755 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019972 -0.000000000 0.000044052 2 8 0.000050828 -0.000000000 -0.000041041 3 6 -0.000123460 -0.000000000 0.000091592 4 6 -0.000066358 -0.000000000 -0.000141521 5 6 0.000053033 -0.000000000 0.000024646 6 6 -0.000118751 0.000000000 0.000250189 7 6 -0.000046445 -0.000000000 -0.000074103 8 6 0.000148546 0.000000000 -0.000058827 9 1 -0.000038984 -0.000000000 -0.000025982 10 1 -0.000007080 -0.000000000 -0.000026905 11 6 0.000041939 0.000000000 -0.000101734 12 8 -0.000022032 0.000000000 0.000003238 13 1 -0.000001625 0.000000000 0.000021517 14 1 0.000014402 0.000000000 -0.000007449 15 8 0.000033727 0.000000000 0.000048817 16 1 0.000052679 0.000000000 0.000000730 17 1 -0.000003468 -0.000000000 -0.000010318 18 1 0.000006540 0.000001931 0.000001550 19 1 0.000006540 -0.000001931 0.000001550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250189 RMS 0.000057853 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122976 RMS 0.000040013 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 --- 0.00323 0.00639 0.00825 0.01205 0.01498 Eigenvalues --- 0.01711 0.01839 0.02019 0.02180 0.02497 Eigenvalues --- 0.02725 0.02774 0.03148 0.07588 0.08598 Eigenvalues --- 0.08646 0.10990 0.11088 0.12005 0.12936 Eigenvalues --- 0.13973 0.17196 0.17669 0.18335 0.18410 Eigenvalues --- 0.18550 0.19061 0.19265 0.21870 0.22271 Eigenvalues --- 0.22602 0.28396 0.29762 0.30678 0.32896 Eigenvalues --- 0.32921 0.33141 0.34330 0.35500 0.35772 Eigenvalues --- 0.36165 0.36821 0.38833 0.40086 0.44369 Eigenvalues --- 0.45419 0.46610 0.48789 0.51869 0.52379 Eigenvalues --- 0.82161 Angle between quadratic step and forces= 23.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062500 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.30D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69355 -0.00004 0.00000 -0.00011 -0.00011 2.69344 R2 2.05470 0.00001 0.00000 0.00002 0.00002 2.05472 R3 2.06511 0.00000 0.00000 0.00002 0.00002 2.06512 R4 2.06511 0.00000 0.00000 0.00002 0.00002 2.06512 R5 2.57905 -0.00007 0.00000 -0.00012 -0.00012 2.57893 R6 2.65804 -0.00002 0.00000 -0.00024 -0.00024 2.65779 R7 2.63272 0.00004 0.00000 0.00031 0.00031 2.63303 R8 2.61028 0.00005 0.00000 0.00022 0.00022 2.61050 R9 2.57309 -0.00006 0.00000 -0.00003 -0.00003 2.57306 R10 2.64534 -0.00008 0.00000 -0.00033 -0.00033 2.64501 R11 2.04905 -0.00001 0.00000 -0.00003 -0.00003 2.04902 R12 2.63523 0.00012 0.00000 0.00040 0.00040 2.63562 R13 2.78590 -0.00003 0.00000 -0.00010 -0.00010 2.78580 R14 2.62331 -0.00007 0.00000 -0.00028 -0.00028 2.62303 R15 2.04502 0.00000 0.00000 0.00001 0.00001 2.04503 R16 2.04329 0.00002 0.00000 0.00003 0.00003 2.04332 R17 2.28931 -0.00002 0.00000 -0.00002 -0.00002 2.28929 R18 2.09834 0.00002 0.00000 0.00009 0.00009 2.09843 R19 1.82808 -0.00004 0.00000 -0.00006 -0.00006 1.82802 A1 1.84810 0.00002 0.00000 0.00012 0.00012 1.84822 A2 1.93612 -0.00001 0.00000 -0.00001 -0.00001 1.93611 A3 1.93612 -0.00001 0.00000 -0.00001 -0.00001 1.93611 A4 1.91258 0.00000 0.00000 -0.00002 -0.00002 1.91256 A5 1.91258 0.00000 0.00000 -0.00002 -0.00002 1.91256 A6 1.91712 -0.00000 0.00000 -0.00006 -0.00006 1.91706 A7 2.07193 -0.00012 0.00000 -0.00025 -0.00025 2.07169 A8 1.98984 0.00011 0.00000 0.00038 0.00038 1.99022 A9 2.19395 -0.00012 0.00000 -0.00037 -0.00037 2.19359 A10 2.09939 0.00001 0.00000 -0.00001 -0.00001 2.09938 A11 2.08607 0.00002 0.00000 0.00014 0.00014 2.08622 A12 2.10185 0.00006 0.00000 0.00027 0.00027 2.10212 A13 2.09526 -0.00008 0.00000 -0.00041 -0.00041 2.09485 A14 2.10008 -0.00003 0.00000 -0.00009 -0.00009 2.09999 A15 2.07483 0.00003 0.00000 0.00007 0.00007 2.07490 A16 2.10827 0.00000 0.00000 0.00002 0.00002 2.10830 A17 2.09267 0.00000 0.00000 -0.00004 -0.00004 2.09263 A18 2.08014 0.00011 0.00000 0.00066 0.00066 2.08080 A19 2.11038 -0.00011 0.00000 -0.00062 -0.00062 2.10975 A20 2.09721 0.00003 0.00000 0.00014 0.00014 2.09736 A21 2.07726 0.00001 0.00000 0.00005 0.00005 2.07730 A22 2.10872 -0.00004 0.00000 -0.00019 -0.00019 2.10853 A23 2.09095 -0.00004 0.00000 -0.00015 -0.00015 2.09080 A24 2.10133 -0.00002 0.00000 -0.00026 -0.00026 2.10107 A25 2.09090 0.00006 0.00000 0.00041 0.00041 2.09132 A26 2.18384 -0.00001 0.00000 -0.00004 -0.00004 2.18380 A27 1.99955 0.00001 0.00000 0.00007 0.00007 1.99962 A28 2.09980 0.00000 0.00000 -0.00003 -0.00003 2.09977 A29 1.88856 -0.00007 0.00000 -0.00023 -0.00023 1.88833 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06789 0.00001 0.00000 0.00004 0.00004 -1.06785 D3 1.06789 -0.00001 0.00000 -0.00004 -0.00004 1.06785 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002449 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-2.612064D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4253 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3647 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3933 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3616 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3997 -DE/DX = -0.0001 ! ! R11 R(5,14) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3947 -DE/DX = 0.0001 ! ! R13 R(6,11) 1.4742 -DE/DX = 0.0 ! ! R14 R(7,8) 1.388 -DE/DX = -0.0001 ! ! R15 R(7,10) 1.0822 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0813 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2114 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1104 -DE/DX = 0.0 ! ! R19 R(15,16) 0.9673 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.8953 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.9307 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.9307 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.5817 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.5817 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.8397 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6989 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 114.0311 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 125.6832 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 120.2858 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.5313 -DE/DX = 0.0 ! ! A12 A(3,4,15) 120.4423 -DE/DX = 0.0001 ! ! A13 A(5,4,15) 120.0263 -DE/DX = -0.0001 ! ! A14 A(4,5,6) 120.3204 -DE/DX = 0.0 ! ! A15 A(4,5,14) 118.8831 -DE/DX = 0.0 ! ! A16 A(6,5,14) 120.7965 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.8989 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.2211 -DE/DX = 0.0001 ! ! A19 A(7,6,11) 120.88 -DE/DX = -0.0001 ! ! A20 A(6,7,8) 120.1697 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.0206 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.8098 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.7939 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.3825 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.8236 -DE/DX = 0.0001 ! ! A26 A(6,11,12) 125.1225 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.5697 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.3079 -DE/DX = 0.0 ! ! A29 A(4,15,16) 108.1931 -DE/DX = -0.0001 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.1831 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.1831 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) 180.0 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,15,16) 0.0 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) 180.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(14,5,6,11) 0.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,11,12) 180.0 -DE/DX = 0.0 ! ! D29 D(5,6,11,13) 0.0 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D31 D(7,6,11,13) 180.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) 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 0.211283D+01 0.537028D+01 0.179133D+02 x -0.165276D+01 -0.420090D+01 -0.140127D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.131622D+01 -0.334550D+01 -0.111594D+02 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 0.111416D+03 0.165101D+02 0.183700D+02 aniso 0.859470D+02 0.127360D+02 0.141707D+02 xx 0.146690D+03 0.217372D+02 0.241859D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.612905D+02 0.908231D+01 0.101054D+02 zx 0.217626D+02 0.322488D+01 0.358816D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.126267D+03 0.187108D+02 0.208185D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00808095 -0.00000000 0.00747500 8 -2.11123743 0.00000000 -1.67536420 6 -1.66551926 0.00000000 -4.21560672 6 -3.87012933 0.00000000 -5.70048121 6 -3.66813212 0.00000000 -8.30293645 6 -1.28823922 0.00000000 -9.45789532 6 0.89100121 0.00000000 -7.97623312 6 0.70571563 0.00000000 -5.35947586 1 2.40266774 0.00000000 -4.22131873 1 2.71683426 0.00000000 -8.89734114 6 -1.12806229 0.00000000 -12.23918897 8 0.81700195 0.00000000 -13.44653272 1 -2.98315574 0.00000000 -13.21982410 1 -5.38039848 0.00000000 -9.42843562 8 -6.19040188 0.00000000 -4.58822293 1 -5.95479705 0.00000000 -2.77538760 1 -0.80354378 -0.00000000 1.90194853 1 1.14878076 -1.69001015 -0.25747603 1 1.14878076 1.69001015 -0.25747603 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.211283D+01 0.537028D+01 0.179133D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.211283D+01 0.537028D+01 0.179133D+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 0.111416D+03 0.165101D+02 0.183700D+02 aniso 0.859470D+02 0.127360D+02 0.141707D+02 xx 0.112982D+03 0.167422D+02 0.186283D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.612905D+02 0.908231D+01 0.101054D+02 zx -0.508161D+01 -0.753016D+00 -0.837844D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.159974D+03 0.237058D+02 0.263762D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C8H8O3\ESSELMAN\17-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C8H8O3 vanillin 2\\0,1\C,-0.005758225,0.,0.0008808939\O,- 0.0024739088,0.,1.4262427178\C,1.1959909033,0.,2.0791522733\C,1.083882 91,0.,3.4812498008\C,2.227755768,0.,4.2555562881\C,3.4904026012,0.,3.6 511456554\C,3.5954769837,0.,2.26060881\C,2.4511929673,0.,1.4746697825\ 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THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 49 minutes 54.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 8.6 seconds. File lengths (MBytes): RWF= 196 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 16:39:48 2025.