Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262004/Gau-987311.inp" -scrdir="/scratch/webmo-1704971/262004/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 987312. 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 4 ----------------- 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 0. 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) 180.0 estimate D2E/DX2 ! ! D19 D(5,4,15,16) 0.0 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 -0.034724 0.000000 5.027241 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 5.027361 3.602313 3.194199 1.900672 2.372097 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 3.767311 4.548104 4.330800 5.294838 5.613191 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 4.766098 5.947134 4.585316 2.186570 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 5.420875 0.000000 18 H 5.515750 1.781405 0.000000 19 H 5.515750 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 0.929591 3.400449 0.000000 2 8 0 -0.204081 2.536919 0.000000 3 6 0 0.000000 1.188546 0.000000 4 6 0 -1.190579 0.429549 0.000000 5 6 0 -1.125578 -0.946817 0.000000 6 6 0 0.120330 -1.588496 0.000000 7 6 0 1.291565 -0.835298 0.000000 8 6 0 1.236656 0.555707 0.000000 9 1 0 2.150623 1.133067 0.000000 10 1 0 2.253416 -1.335382 0.000000 11 6 0 0.207170 -3.059099 0.000000 12 8 0 1.235818 -3.698609 0.000000 13 1 0 -0.775776 -3.576250 0.000000 14 1 0 -2.035525 -1.533309 0.000000 15 8 0 -2.397597 1.056648 0.000000 16 1 0 -3.090652 0.381839 0.000000 17 1 0 0.533574 4.413075 0.000000 18 1 0 1.538147 3.245024 0.894367 19 1 0 1.538147 3.245024 -0.894367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3154830 0.6876638 0.5320016 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 579.7912648104 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 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) = -535.482333585 A.U. after 14 cycles NFock= 14 Conv=0.71D-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 -- -19.17370 -19.17075 -19.11753 -10.25831 -10.25764 Alpha occ. eigenvalues -- -10.25269 -10.23814 -10.19610 -10.19317 -10.19004 Alpha occ. eigenvalues -- -10.18865 -1.09482 -1.07487 -1.04741 -0.87715 Alpha occ. eigenvalues -- -0.78814 -0.76947 -0.72452 -0.65279 -0.64983 Alpha occ. eigenvalues -- -0.59163 -0.55452 -0.53712 -0.52561 -0.48976 Alpha occ. eigenvalues -- -0.48616 -0.46900 -0.45146 -0.43795 -0.43629 Alpha occ. eigenvalues -- -0.42033 -0.40366 -0.39167 -0.38525 -0.36685 Alpha occ. eigenvalues -- -0.35201 -0.33607 -0.26778 -0.26250 -0.23269 Alpha virt. eigenvalues -- -0.06807 -0.02650 -0.01341 -0.00304 0.01455 Alpha virt. eigenvalues -- 0.02446 0.02665 0.02928 0.04046 0.04808 Alpha virt. eigenvalues -- 0.05430 0.05944 0.06219 0.07664 0.08123 Alpha virt. eigenvalues -- 0.09219 0.09718 0.10125 0.11644 0.11662 Alpha virt. eigenvalues -- 0.12682 0.13101 0.13572 0.14149 0.14448 Alpha virt. eigenvalues -- 0.14708 0.15733 0.16256 0.16619 0.17075 Alpha virt. eigenvalues -- 0.17231 0.18219 0.19083 0.19895 0.20171 Alpha virt. eigenvalues -- 0.20620 0.20909 0.21608 0.21870 0.22381 Alpha virt. eigenvalues -- 0.23146 0.24377 0.25359 0.25807 0.26508 Alpha virt. eigenvalues -- 0.27084 0.28155 0.28239 0.28827 0.29022 Alpha virt. eigenvalues -- 0.30172 0.31155 0.31979 0.32594 0.32859 Alpha virt. eigenvalues -- 0.33130 0.33941 0.34827 0.36869 0.38466 Alpha virt. eigenvalues -- 0.39647 0.40402 0.41207 0.41512 0.45792 Alpha virt. eigenvalues -- 0.46490 0.47990 0.48286 0.49228 0.50534 Alpha virt. eigenvalues -- 0.51172 0.51426 0.52659 0.52664 0.53800 Alpha virt. eigenvalues -- 0.54659 0.55771 0.56108 0.57169 0.58450 Alpha virt. eigenvalues -- 0.59096 0.59523 0.59797 0.61437 0.63849 Alpha virt. eigenvalues -- 0.64417 0.64685 0.65199 0.67059 0.68389 Alpha virt. eigenvalues -- 0.69012 0.70019 0.70059 0.71918 0.73501 Alpha virt. eigenvalues -- 0.75249 0.75413 0.77328 0.77959 0.78223 Alpha virt. eigenvalues -- 0.79614 0.80288 0.81468 0.82398 0.84099 Alpha virt. eigenvalues -- 0.84786 0.86133 0.87871 0.88779 0.92103 Alpha virt. eigenvalues -- 0.93970 0.95438 0.96405 0.96896 0.98842 Alpha virt. eigenvalues -- 1.00134 1.00422 1.05498 1.06306 1.07479 Alpha virt. eigenvalues -- 1.08388 1.08414 1.09284 1.11490 1.14640 Alpha virt. eigenvalues -- 1.14656 1.15284 1.16234 1.17240 1.17470 Alpha virt. eigenvalues -- 1.20297 1.20876 1.23390 1.24031 1.24206 Alpha virt. eigenvalues -- 1.27490 1.28773 1.32495 1.33148 1.34242 Alpha virt. eigenvalues -- 1.35400 1.36451 1.38683 1.39793 1.41619 Alpha virt. eigenvalues -- 1.42442 1.44139 1.47490 1.51034 1.55933 Alpha virt. eigenvalues -- 1.56034 1.56499 1.58036 1.62839 1.65340 Alpha virt. eigenvalues -- 1.66386 1.67096 1.69859 1.70901 1.73177 Alpha virt. eigenvalues -- 1.74178 1.76888 1.78563 1.78620 1.82481 Alpha virt. eigenvalues -- 1.83334 1.85397 1.88872 1.90486 1.92434 Alpha virt. eigenvalues -- 1.97219 1.99559 2.00345 2.07767 2.09512 Alpha virt. eigenvalues -- 2.10321 2.11043 2.15056 2.17202 2.20302 Alpha virt. eigenvalues -- 2.22940 2.24804 2.27856 2.32534 2.35260 Alpha virt. eigenvalues -- 2.36806 2.38196 2.39320 2.49702 2.52059 Alpha virt. eigenvalues -- 2.55374 2.57912 2.60380 2.61208 2.63401 Alpha virt. eigenvalues -- 2.63989 2.66425 2.70402 2.72133 2.72778 Alpha virt. eigenvalues -- 2.75155 2.77696 2.80912 2.84049 2.86426 Alpha virt. eigenvalues -- 2.87930 2.89385 2.90484 2.91837 2.97603 Alpha virt. eigenvalues -- 3.02053 3.06882 3.07800 3.08502 3.09760 Alpha virt. eigenvalues -- 3.10846 3.15287 3.16959 3.17412 3.23549 Alpha virt. eigenvalues -- 3.25853 3.26389 3.30367 3.31135 3.31701 Alpha virt. eigenvalues -- 3.33394 3.34276 3.34827 3.38628 3.39582 Alpha virt. eigenvalues -- 3.42093 3.43997 3.46005 3.46885 3.48255 Alpha virt. eigenvalues -- 3.51419 3.55480 3.55707 3.57110 3.59609 Alpha virt. eigenvalues -- 3.60199 3.60668 3.61662 3.62277 3.64075 Alpha virt. eigenvalues -- 3.68503 3.69844 3.73457 3.75830 3.77300 Alpha virt. eigenvalues -- 3.84671 3.85780 3.91236 3.94970 3.95714 Alpha virt. eigenvalues -- 3.98753 3.99879 4.00510 4.08474 4.11310 Alpha virt. eigenvalues -- 4.13323 4.16023 4.19259 4.25549 4.45110 Alpha virt. eigenvalues -- 4.47907 4.67216 4.77064 4.87753 4.98574 Alpha virt. eigenvalues -- 5.04364 5.04650 5.24390 5.26681 5.42486 Alpha virt. eigenvalues -- 5.65956 5.84798 6.00574 6.05396 6.79647 Alpha virt. eigenvalues -- 6.83270 6.86695 6.91045 6.98982 7.01823 Alpha virt. eigenvalues -- 7.01939 7.03667 7.07739 7.22228 7.25664 Alpha virt. eigenvalues -- 7.28722 7.34170 7.47312 7.53364 23.71173 Alpha virt. eigenvalues -- 23.96470 23.99320 24.02487 24.08219 24.13414 Alpha virt. eigenvalues -- 24.17520 24.21752 49.98035 50.00416 50.05208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863397 0.183114 -0.074442 0.168196 0.030492 -0.017951 2 O 0.183114 8.410686 0.428261 -0.689193 0.047680 -0.037642 3 C -0.074442 0.428261 10.673149 -3.600892 -0.244695 -1.813097 4 C 0.168196 -0.689193 -3.600892 13.787705 -0.776093 0.265942 5 C 0.030492 0.047680 -0.244695 -0.776093 8.780545 -0.417998 6 C -0.017951 -0.037642 -1.813097 0.265942 -0.417998 7.332758 7 C -0.082855 0.066354 -0.327977 -0.944162 -0.965411 0.729910 8 C -0.170326 0.149311 0.781066 -2.364876 -0.595229 -0.081344 9 H -0.002932 -0.009489 -0.165017 -0.023660 -0.014724 0.061706 10 H 0.000964 -0.000360 0.021101 -0.039014 0.075355 0.002565 11 C -0.003614 -0.004663 -0.006761 -0.110357 -0.017734 -0.450025 12 O 0.000229 -0.000015 -0.018147 0.030459 0.013383 0.097184 13 H 0.000048 -0.000051 0.016291 0.099418 0.155967 -0.244513 14 H 0.000260 -0.000866 -0.010015 -0.072390 0.436383 -0.013387 15 O 0.002283 0.042700 -0.339419 0.302422 0.094891 0.011318 16 H 0.000338 -0.006561 0.236477 -0.099091 -0.077952 -0.071480 17 H 0.408694 -0.058150 0.015419 0.033631 0.001681 0.000437 18 H 0.409374 -0.030139 -0.033861 -0.010372 -0.001295 0.000066 19 H 0.409374 -0.030139 -0.033861 -0.010372 -0.001295 0.000066 7 8 9 10 11 12 1 C -0.082855 -0.170326 -0.002932 0.000964 -0.003614 0.000229 2 O 0.066354 0.149311 -0.009489 -0.000360 -0.004663 -0.000015 3 C -0.327977 0.781066 -0.165017 0.021101 -0.006761 -0.018147 4 C -0.944162 -2.364876 -0.023660 -0.039014 -0.110357 0.030459 5 C -0.965411 -0.595229 -0.014724 0.075355 -0.017734 0.013383 6 C 0.729910 -0.081344 0.061706 0.002565 -0.450025 0.097184 7 C 11.135298 -3.432130 -0.037533 0.378895 0.341630 -0.308696 8 C -3.432130 11.161511 0.525501 -0.074489 -0.113437 0.141488 9 H -0.037533 0.525501 0.570632 -0.004879 0.004860 0.000104 10 H 0.378895 -0.074489 -0.004879 0.537989 -0.024753 0.007120 11 C 0.341630 -0.113437 0.004860 -0.024753 5.484135 0.370671 12 O -0.308696 0.141488 0.000104 0.007120 0.370671 8.145827 13 H -0.123210 0.014511 0.000034 0.000394 0.403191 -0.069876 14 H 0.002383 -0.011808 0.000103 -0.000412 -0.002422 0.000063 15 O 0.001899 0.010658 -0.000113 0.000218 -0.001817 -0.000080 16 H -0.006437 0.014157 0.000060 -0.000009 0.000377 -0.000012 17 H -0.006242 -0.027729 0.000154 -0.000001 0.000041 0.000000 18 H 0.020601 0.018204 -0.000789 0.000039 -0.000030 0.000001 19 H 0.020601 0.018204 -0.000789 0.000039 -0.000030 0.000001 13 14 15 16 17 18 1 C 0.000048 0.000260 0.002283 0.000338 0.408694 0.409374 2 O -0.000051 -0.000866 0.042700 -0.006561 -0.058150 -0.030139 3 C 0.016291 -0.010015 -0.339419 0.236477 0.015419 -0.033861 4 C 0.099418 -0.072390 0.302422 -0.099091 0.033631 -0.010372 5 C 0.155967 0.436383 0.094891 -0.077952 0.001681 -0.001295 6 C -0.244513 -0.013387 0.011318 -0.071480 0.000437 0.000066 7 C -0.123210 0.002383 0.001899 -0.006437 -0.006242 0.020601 8 C 0.014511 -0.011808 0.010658 0.014157 -0.027729 0.018204 9 H 0.000034 0.000103 -0.000113 0.000060 0.000154 -0.000789 10 H 0.000394 -0.000412 0.000218 -0.000009 -0.000001 0.000039 11 C 0.403191 -0.002422 -0.001817 0.000377 0.000041 -0.000030 12 O -0.069876 0.000063 -0.000080 -0.000012 0.000000 0.000001 13 H 0.664766 0.010297 -0.000324 0.000213 0.000000 0.000000 14 H 0.010297 0.586516 -0.014909 0.014444 -0.000001 -0.000003 15 O -0.000324 -0.014909 8.119846 0.214173 -0.000365 0.000220 16 H 0.000213 0.014444 0.214173 0.505280 -0.000027 -0.000004 17 H 0.000000 -0.000001 -0.000365 -0.000027 0.541939 -0.027298 18 H 0.000000 -0.000003 0.000220 -0.000004 -0.027298 0.566420 19 H 0.000000 -0.000003 0.000220 -0.000004 -0.027298 -0.050126 19 1 C 0.409374 2 O -0.030139 3 C -0.033861 4 C -0.010372 5 C -0.001295 6 C 0.000066 7 C 0.020601 8 C 0.018204 9 H -0.000789 10 H 0.000039 11 C -0.000030 12 O 0.000001 13 H 0.000000 14 H -0.000003 15 O 0.000220 16 H -0.000004 17 H -0.027298 18 H -0.050126 19 H 0.566420 Mulliken charges: 1 1 C -0.124643 2 O -0.460838 3 C 0.496422 4 C 0.052699 5 C -0.523952 6 C 0.645486 7 C -0.462918 8 C 0.036755 9 H 0.096772 10 H 0.119238 11 C 0.130740 12 O -0.409703 13 H 0.072842 14 H 0.075763 15 O -0.443821 16 H 0.276058 17 H 0.145115 18 H 0.138992 19 H 0.138992 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298456 2 O -0.460838 3 C 0.496422 4 C 0.052699 5 C -0.448188 6 C 0.645486 7 C -0.343680 8 C 0.133528 11 C 0.203582 12 O -0.409703 15 O -0.167764 Electronic spatial extent (au): = 2003.7241 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2544 Y= 3.0066 Z= -0.0000 Tot= 3.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2549 YY= -72.1336 ZZ= -66.1490 XY= 17.1528 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9243 YY= -6.9544 ZZ= -0.9698 XY= 17.1528 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.4798 YYY= 93.9660 ZZZ= -0.0000 XYY= -15.6925 XXY= 4.5184 XXZ= -0.0000 XZZ= -1.4251 YZZ= 2.5178 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -523.0030 YYYY= -1987.0045 ZZZZ= -77.2496 XXXY= 91.0369 XXXZ= -0.0000 YYYX= 236.7421 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -460.6460 XXZZ= -124.5386 YYZZ= -323.1331 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 19.0432 N-N= 5.797912648104D+02 E-N=-2.411352439736D+03 KE= 5.334494932686D+02 Symmetry A' KE= 5.118547518290D+02 Symmetry A" KE= 2.159474143960D+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 0.001880133 0.000000000 0.002469190 2 8 0.005032816 0.000000000 0.000100085 3 6 -0.019507959 -0.000000000 -0.000156702 4 6 0.005470808 0.000000000 0.008837155 5 6 0.009994103 -0.000000000 -0.008693205 6 6 0.006421442 0.000000000 -0.001871282 7 6 -0.002493643 -0.000000000 -0.005784580 8 6 0.004399419 0.000000000 0.004519350 9 1 -0.000401869 -0.000000000 0.000300139 10 1 -0.000350211 -0.000000000 0.002602869 11 6 -0.002532624 -0.000000000 0.002082683 12 8 0.000333016 -0.000000000 0.000367931 13 1 0.000650196 0.000000000 0.000733595 14 1 -0.000129926 -0.000000000 0.002617864 15 8 -0.007238242 -0.000000000 -0.003151144 16 1 -0.001704958 0.000000000 -0.003813546 17 1 -0.000054456 -0.000000000 0.000445283 18 1 0.000115977 0.000207797 -0.000802843 19 1 0.000115977 -0.000207797 -0.000802843 ------------------------------------------------------------------- Cartesian Forces: Max 0.019507959 RMS 0.004040550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015430265 RMS 0.003079042 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=-2.85158864D-03 EMin= 1.12093150D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02809627 RMS(Int)= 0.00035076 Iteration 2 RMS(Cart)= 0.00056587 RMS(Int)= 0.00000941 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000941 ClnCor: largest displacement from symmetrization is 5.96D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69304 -0.00131 0.00000 -0.00312 -0.00312 2.68992 R2 2.05472 -0.00007 0.00000 -0.00020 -0.00020 2.05452 R3 2.06525 0.00051 0.00000 0.00146 0.00146 2.06671 R4 2.06525 0.00051 0.00000 0.00146 0.00146 2.06671 R5 2.57708 -0.00690 0.00000 -0.01314 -0.01314 2.56394 R6 2.66817 -0.00268 0.00000 -0.00580 -0.00578 2.66238 R7 2.62516 0.00418 0.00000 0.00871 0.00873 2.63388 R8 2.60386 0.00670 0.00000 0.01376 0.01377 2.61762 R9 2.57040 0.00512 0.00000 0.00962 0.00962 2.58003 R10 2.64834 -0.00002 0.00000 0.00001 -0.00000 2.64834 R11 2.04578 0.00262 0.00000 0.00728 0.00728 2.05306 R12 2.63147 -0.00112 0.00000 -0.00265 -0.00267 2.62880 R13 2.78388 0.00049 0.00000 0.00138 0.00138 2.78525 R14 2.63066 -0.00145 0.00000 -0.00339 -0.00340 2.62727 R15 2.04862 -0.00143 0.00000 -0.00399 -0.00399 2.04464 R16 2.04290 -0.00033 0.00000 -0.00092 -0.00092 2.04197 R17 2.28890 0.00018 0.00000 0.00018 0.00018 2.28908 R18 2.09890 0.00062 0.00000 0.00188 0.00188 2.10077 R19 1.82796 -0.00399 0.00000 -0.00736 -0.00736 1.82059 A1 1.84896 -0.00108 0.00000 -0.00732 -0.00732 1.84164 A2 1.93563 0.00098 0.00000 0.00641 0.00640 1.94203 A3 1.93563 0.00098 0.00000 0.00641 0.00640 1.94203 A4 1.91267 -0.00017 0.00000 -0.00175 -0.00174 1.91093 A5 1.91267 -0.00017 0.00000 -0.00175 -0.00174 1.91093 A6 1.91709 -0.00058 0.00000 -0.00228 -0.00230 1.91479 A7 2.07154 -0.00331 0.00000 -0.01310 -0.01310 2.05844 A8 1.98812 0.00596 0.00000 0.02368 0.02367 2.01179 A9 2.19400 -0.00295 0.00000 -0.01152 -0.01153 2.18247 A10 2.10106 -0.00301 0.00000 -0.01216 -0.01214 2.08893 A11 2.09114 -0.00261 0.00000 -0.00987 -0.00985 2.08129 A12 2.09489 -0.01282 0.00000 -0.05093 -0.05094 2.04396 A13 2.09715 0.01543 0.00000 0.06080 0.06079 2.15794 A14 2.09359 0.00436 0.00000 0.01960 0.01959 2.11318 A15 2.09613 -0.00210 0.00000 -0.00933 -0.00932 2.08680 A16 2.09347 -0.00226 0.00000 -0.01027 -0.01027 2.08320 A17 2.09450 -0.00281 0.00000 -0.01223 -0.01226 2.08224 A18 2.10538 -0.00321 0.00000 -0.01212 -0.01211 2.09327 A19 2.08331 0.00602 0.00000 0.02436 0.02437 2.10768 A20 2.10284 -0.00073 0.00000 -0.00531 -0.00533 2.09751 A21 2.09064 -0.00189 0.00000 -0.01122 -0.01121 2.07944 A22 2.08971 0.00262 0.00000 0.01653 0.01654 2.10624 A23 2.08324 0.00480 0.00000 0.01998 0.01999 2.10323 A24 2.10519 -0.00278 0.00000 -0.01234 -0.01234 2.09285 A25 2.09475 -0.00202 0.00000 -0.00765 -0.00765 2.08710 A26 2.18600 0.00017 0.00000 0.00077 0.00077 2.18677 A27 1.99614 0.00071 0.00000 0.00453 0.00453 2.00067 A28 2.10104 -0.00089 0.00000 -0.00530 -0.00530 2.09574 A29 1.89037 0.00225 0.00000 0.01383 0.01383 1.90420 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06753 -0.00031 0.00000 -0.00300 -0.00302 -1.07056 D3 1.06753 0.00031 0.00000 0.00300 0.00302 1.07056 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.015430 0.000450 NO RMS Force 0.003079 0.000300 NO Maximum Displacement 0.143598 0.001800 NO RMS Displacement 0.028093 0.001200 NO Predicted change in Energy=-1.441519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019459 0.000000 0.012873 2 8 0 -0.011830 0.000000 1.435975 3 6 0 1.172536 0.000000 2.097881 4 6 0 1.075920 0.000000 3.503437 5 6 0 2.235240 0.000000 4.261540 6 6 0 3.497598 0.000000 3.652862 7 6 0 3.584004 0.000000 2.264447 8 6 0 2.427875 0.000000 1.492258 9 1 0 2.506209 0.000000 0.414536 10 1 0 4.559914 0.000000 1.797250 11 6 0 4.714854 0.000000 4.483914 12 8 0 5.850326 0.000000 4.061982 13 1 0 4.527693 0.000000 5.579728 14 1 0 2.166711 0.000000 5.345809 15 8 0 -0.179176 0.000000 4.040795 16 1 0 -0.110713 0.000000 5.001775 17 1 0 -1.021465 0.000000 -0.300962 18 1 0 0.516886 0.894277 -0.373027 19 1 0 0.516886 -0.894277 -0.373027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423446 0.000000 3 C 2.382613 1.356776 0.000000 4 C 3.646937 2.336150 1.408873 0.000000 5 C 4.791749 3.610144 2.410552 1.385187 0.000000 6 C 5.034578 4.150984 2.797120 2.426284 1.401441 7 C 4.216108 3.690038 2.417213 2.797424 2.409885 8 C 2.826491 2.440354 1.393791 2.423349 2.775974 9 H 2.518980 2.717325 2.147634 3.403974 3.856536 10 H 4.878497 4.585996 3.400692 3.879341 3.387748 11 C 6.483591 5.624186 4.270969 3.768711 2.489566 12 O 7.098894 6.423455 5.073402 4.806966 3.620590 13 H 7.163383 6.146377 4.835322 4.028117 2.644421 14 H 5.748992 4.475806 3.396678 2.141066 1.086432 15 O 4.032817 2.610190 2.366863 1.365291 2.424486 16 H 4.990600 3.567171 3.174796 1.911312 2.459968 17 H 1.087205 2.009058 3.250860 4.344246 5.605582 18 H 1.093656 2.086087 2.708319 4.017365 5.023115 19 H 1.093656 2.086087 2.708319 4.017365 5.023115 6 7 8 9 10 6 C 0.000000 7 C 1.391102 0.000000 8 C 2.410916 1.390291 0.000000 9 H 3.386681 2.140984 1.080566 0.000000 10 H 2.138180 1.081977 2.153743 2.475804 0.000000 11 C 1.473893 2.490956 3.765671 4.630114 2.691128 12 O 2.388034 2.892637 4.279795 4.948432 2.606563 13 H 2.184927 3.446975 4.595285 5.546675 3.782615 14 H 2.153446 3.391683 3.862391 4.942946 4.280151 15 O 3.697183 4.161362 3.645786 4.512322 5.243326 16 H 3.852203 4.598249 4.331413 5.281197 5.664250 17 H 6.004553 5.271780 3.887620 3.599503 5.962741 18 H 5.088434 4.142851 2.816185 2.318921 4.675030 19 H 5.088434 4.142851 2.816185 2.318921 4.675030 11 12 13 14 15 11 C 0.000000 12 O 1.211331 0.000000 13 H 1.111682 2.013184 0.000000 14 H 2.689962 3.900926 2.372542 0.000000 15 O 4.914051 6.029539 4.952064 2.684446 0.000000 16 H 4.853275 6.034666 4.674274 2.303263 0.963416 17 H 7.469967 8.139827 8.085522 6.484635 4.422703 18 H 6.481709 6.993898 7.233367 6.018865 4.556979 19 H 6.481709 6.993898 7.233367 6.018865 4.556979 16 17 18 19 16 H 0.000000 17 H 5.380380 0.000000 18 H 5.484716 1.780856 0.000000 19 H 5.484716 1.780856 1.788554 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 1.011218 3.353924 0.000000 2 8 0 -0.159303 2.543937 0.000000 3 6 0 0.000000 1.196545 0.000000 4 6 0 -1.194661 0.449748 0.000000 5 6 0 -1.127942 -0.933832 0.000000 6 6 0 0.105815 -1.598572 -0.000000 7 6 0 1.280606 -0.853569 -0.000000 8 6 0 1.227164 0.535695 -0.000000 9 1 0 2.145677 1.104866 -0.000000 10 1 0 2.231682 -1.369443 -0.000000 11 6 0 0.147481 -3.071876 -0.000000 12 8 0 1.155569 -3.743502 -0.000000 13 1 0 -0.849557 -3.563558 -0.000000 14 1 0 -2.046000 -1.514784 0.000000 15 8 0 -2.366415 1.150471 0.000000 16 1 0 -3.104247 0.530976 0.000000 17 1 0 0.654311 4.380877 0.000000 18 1 0 1.615621 3.177715 0.894277 19 1 0 1.615621 3.177715 -0.894277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3321071 0.6842339 0.5308120 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 579.6893379594 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= 1.51D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262004/Gau-987312.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999936 -0.000000 0.000000 0.011302 Ang= 1.30 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) = -535.483752334 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.001117340 -0.000000000 0.000099780 2 8 0.004014670 -0.000000000 -0.000164848 3 6 -0.005661618 -0.000000000 -0.001213141 4 6 0.003103062 0.000000000 0.002851545 5 6 -0.001440982 0.000000000 -0.000678177 6 6 0.001034096 -0.000000000 -0.000048768 7 6 -0.001970297 -0.000000000 -0.002762431 8 6 0.003102456 0.000000000 0.001007389 9 1 0.000274812 -0.000000000 0.000040911 10 1 0.000244182 0.000000000 0.000064129 11 6 -0.001469332 0.000000000 0.001091533 12 8 0.000002785 -0.000000000 -0.000403767 13 1 -0.000195966 -0.000000000 -0.000193575 14 1 -0.000315863 -0.000000000 0.000388312 15 8 0.000904055 0.000000000 -0.000472356 16 1 -0.000288723 -0.000000000 0.000635392 17 1 -0.000078626 -0.000000000 -0.000303979 18 1 -0.000070685 -0.000068939 0.000031025 19 1 -0.000070685 0.000068939 0.000031025 ------------------------------------------------------------------- Cartesian Forces: Max 0.005661618 RMS 0.001325053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003093331 RMS 0.000761615 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= -1.42D-03 DEPred=-1.44D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D-01 3.1517D-01 Trust test= 9.84D-01 RLast= 1.05D-01 DXMaxT set to 3.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01121 0.01121 0.01360 0.01819 0.02056 Eigenvalues --- 0.02113 0.02160 0.02172 0.02184 0.02191 Eigenvalues --- 0.02214 0.02218 0.02222 0.02267 0.10050 Eigenvalues --- 0.10681 0.15697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16095 0.20874 Eigenvalues --- 0.22041 0.22857 0.23626 0.24648 0.25000 Eigenvalues --- 0.25000 0.28118 0.32537 0.34482 0.34489 Eigenvalues --- 0.35127 0.35428 0.35576 0.35646 0.35867 Eigenvalues --- 0.41536 0.41738 0.42674 0.45462 0.46351 Eigenvalues --- 0.46912 0.50710 0.51506 0.53299 0.54643 Eigenvalues --- 0.99374 RFO step: Lambda=-1.43967203D-04 EMin= 1.12093150D-02 Quartic linear search produced a step of 0.00441. Iteration 1 RMS(Cart)= 0.00755836 RMS(Int)= 0.00002104 Iteration 2 RMS(Cart)= 0.00003723 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 ClnCor: largest displacement from symmetrization is 2.72D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68992 0.00011 -0.00001 0.00013 0.00012 2.69004 R2 2.05452 0.00016 -0.00000 0.00046 0.00046 2.05497 R3 2.06671 -0.00010 0.00001 -0.00022 -0.00021 2.06649 R4 2.06671 -0.00010 0.00001 -0.00022 -0.00021 2.06649 R5 2.56394 -0.00219 -0.00006 -0.00481 -0.00487 2.55906 R6 2.66238 0.00184 -0.00003 0.00404 0.00401 2.66639 R7 2.63388 0.00188 0.00004 0.00455 0.00459 2.63847 R8 2.61762 -0.00280 0.00006 -0.00514 -0.00508 2.61254 R9 2.58003 -0.00050 0.00004 -0.00051 -0.00047 2.57956 R10 2.64834 -0.00044 -0.00000 -0.00114 -0.00114 2.64720 R11 2.05306 0.00041 0.00003 0.00148 0.00151 2.05457 R12 2.62880 0.00123 -0.00001 0.00245 0.00244 2.63124 R13 2.78525 -0.00109 0.00001 -0.00304 -0.00304 2.78222 R14 2.62727 -0.00204 -0.00001 -0.00441 -0.00442 2.62284 R15 2.04464 0.00019 -0.00002 0.00036 0.00034 2.04498 R16 2.04197 -0.00002 -0.00000 -0.00010 -0.00011 2.04187 R17 2.28908 0.00014 0.00000 0.00015 0.00015 2.28924 R18 2.10077 -0.00016 0.00001 -0.00040 -0.00039 2.10038 R19 1.82059 0.00061 -0.00003 0.00080 0.00077 1.82136 A1 1.84164 0.00042 -0.00003 0.00239 0.00236 1.84400 A2 1.94203 -0.00006 0.00003 -0.00015 -0.00012 1.94191 A3 1.94203 -0.00006 0.00003 -0.00015 -0.00012 1.94191 A4 1.91093 -0.00014 -0.00001 -0.00082 -0.00083 1.91010 A5 1.91093 -0.00014 -0.00001 -0.00082 -0.00083 1.91010 A6 1.91479 -0.00001 -0.00001 -0.00041 -0.00042 1.91437 A7 2.05844 0.00309 -0.00006 0.01182 0.01176 2.07020 A8 2.01179 0.00105 0.00010 0.00506 0.00517 2.01696 A9 2.18247 0.00010 -0.00005 -0.00036 -0.00042 2.18205 A10 2.08893 -0.00115 -0.00005 -0.00470 -0.00475 2.08417 A11 2.08129 0.00083 -0.00004 0.00283 0.00278 2.08408 A12 2.04396 -0.00021 -0.00022 -0.00318 -0.00341 2.04055 A13 2.15794 -0.00062 0.00027 0.00035 0.00062 2.15856 A14 2.11318 -0.00014 0.00009 -0.00034 -0.00025 2.11293 A15 2.08680 -0.00023 -0.00004 -0.00168 -0.00172 2.08508 A16 2.08320 0.00037 -0.00005 0.00202 0.00198 2.08518 A17 2.08224 0.00048 -0.00005 0.00093 0.00087 2.08311 A18 2.09327 -0.00192 -0.00005 -0.00806 -0.00811 2.08516 A19 2.10768 0.00144 0.00011 0.00713 0.00724 2.11492 A20 2.09751 -0.00019 -0.00002 -0.00103 -0.00105 2.09645 A21 2.07944 -0.00007 -0.00005 -0.00118 -0.00122 2.07821 A22 2.10624 0.00026 0.00007 0.00220 0.00228 2.10852 A23 2.10323 0.00017 0.00009 0.00231 0.00240 2.10563 A24 2.09285 0.00020 -0.00005 0.00051 0.00046 2.09331 A25 2.08710 -0.00037 -0.00003 -0.00282 -0.00286 2.08424 A26 2.18677 -0.00042 0.00000 -0.00187 -0.00186 2.18491 A27 2.00067 -0.00003 0.00002 -0.00033 -0.00031 2.00036 A28 2.09574 0.00045 -0.00002 0.00220 0.00217 2.09791 A29 1.90420 0.00061 0.00006 0.00445 0.00451 1.90871 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07056 0.00005 -0.00001 0.00037 0.00035 -1.07020 D3 1.07056 -0.00005 0.00001 -0.00037 -0.00035 1.07020 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.003093 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.024025 0.001800 NO RMS Displacement 0.007550 0.001200 NO Predicted change in Energy=-7.202639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011432 -0.000000 0.009959 2 8 0 -0.005907 -0.000000 1.433361 3 6 0 1.174912 -0.000000 2.096322 4 6 0 1.082669 -0.000000 3.504298 5 6 0 2.240059 -0.000000 4.260437 6 6 0 3.501460 0.000000 3.651168 7 6 0 3.588214 0.000000 2.261481 8 6 0 2.433371 0.000000 1.491584 9 1 0 2.513854 0.000000 0.414076 10 1 0 4.564949 0.000000 1.795590 11 6 0 4.711186 0.000000 4.490327 12 8 0 5.849065 0.000000 4.074695 13 1 0 4.515585 0.000000 5.584455 14 1 0 2.170070 -0.000000 5.345416 15 8 0 -0.172306 -0.000000 4.041313 16 1 0 -0.108335 -0.000000 5.003011 17 1 0 -1.032030 -0.000000 -0.296189 18 1 0 0.505339 0.894052 -0.380631 19 1 0 0.505339 -0.894052 -0.380631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423508 0.000000 3 C 2.388848 1.354198 0.000000 4 C 3.654854 2.339611 1.410995 0.000000 5 C 4.799307 3.610640 2.412039 1.382497 0.000000 6 C 5.043680 4.149734 2.798280 2.423246 1.400836 7 C 4.226432 3.688291 2.418947 2.796847 2.411089 8 C 2.839191 2.439973 1.396218 2.423925 2.775593 9 H 2.534843 2.718114 2.150050 3.405549 3.856094 10 H 4.891114 4.585187 3.403350 3.878912 3.388302 11 C 6.493181 5.621033 4.270421 3.760105 2.481798 12 O 7.113371 6.423188 5.075595 4.800405 3.613783 13 H 7.166757 6.138035 4.829821 4.013971 2.632688 14 H 5.755591 4.476500 3.398081 2.138260 1.087234 15 O 4.035540 2.613255 2.366007 1.365045 2.422296 16 H 4.994489 3.571119 3.177353 1.914323 2.463000 17 H 1.087446 2.011037 3.254950 4.349213 5.609760 18 H 1.093542 2.085970 2.717159 4.028066 5.034689 19 H 1.093542 2.085970 2.717159 4.028066 5.034689 6 7 8 9 10 6 C 0.000000 7 C 1.392392 0.000000 8 C 2.409277 1.387950 0.000000 9 H 3.384395 2.137090 1.080510 0.000000 10 H 2.138733 1.082158 2.153148 2.472968 0.000000 11 C 1.472286 2.495761 3.765754 4.630777 2.698703 12 O 2.385503 2.898136 4.282456 4.952147 2.615965 13 H 2.183128 3.449953 4.592081 5.544344 3.789187 14 H 2.154780 3.394376 3.862816 4.943309 4.282139 15 O 3.694424 4.160447 3.645637 4.513569 5.242601 16 H 3.854621 4.602224 4.334788 5.285282 5.668081 17 H 6.011169 5.280940 3.899376 3.616320 5.975091 18 H 5.102105 4.157427 2.832283 2.337738 4.692089 19 H 5.102105 4.157427 2.832283 2.337738 4.692089 11 12 13 14 15 11 C 0.000000 12 O 1.211412 0.000000 13 H 1.111475 2.014335 0.000000 14 H 2.681128 3.892266 2.357664 0.000000 15 O 4.904091 6.021464 4.935343 2.680935 0.000000 16 H 4.846713 6.029294 4.660334 2.303990 0.963823 17 H 7.476314 8.151938 8.084430 6.486999 4.421883 18 H 6.497285 7.014604 7.243180 6.029782 4.562031 19 H 6.497285 7.014604 7.243180 6.029782 4.562031 16 17 18 19 16 H 0.000000 17 H 5.379102 0.000000 18 H 5.491769 1.780439 0.000000 19 H 5.491769 1.780439 1.788104 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 1.002494 3.365886 0.000000 2 8 0 -0.158673 2.542438 0.000000 3 6 0 -0.000000 1.197568 0.000000 4 6 0 -1.192764 0.443763 0.000000 5 6 0 -1.123221 -0.936983 -0.000000 6 6 0 0.111589 -1.598486 -0.000000 7 6 0 1.286334 -0.851004 -0.000000 8 6 0 1.229414 0.535778 0.000000 9 1 0 2.148042 1.104658 0.000000 10 1 0 2.237724 -1.366683 -0.000000 11 6 0 0.144795 -3.070398 -0.000000 12 8 0 1.150354 -3.745948 -0.000000 13 1 0 -0.855002 -3.555972 -0.000000 14 1 0 -2.041715 -1.518745 -0.000000 15 8 0 -2.365368 1.142582 0.000000 16 1 0 -3.105361 0.525033 0.000000 17 1 0 0.636118 4.389754 0.000000 18 1 0 1.608920 3.196318 0.894052 19 1 0 1.608920 3.196318 -0.894052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3354194 0.6834639 0.5305187 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 579.6124974486 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= 1.51D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262004/Gau-987312.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000520 Ang= -0.06 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) = -535.483829955 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.000075161 -0.000000000 0.000233503 2 8 0.001495984 -0.000000000 0.000456150 3 6 -0.001905105 0.000000000 -0.000933922 4 6 0.000311485 0.000000000 0.000091840 5 6 -0.000728265 0.000000000 0.000152051 6 6 0.000544541 -0.000000000 0.000229094 7 6 -0.000501685 -0.000000000 -0.000345992 8 6 0.000612609 0.000000000 0.000258538 9 1 -0.000125505 -0.000000000 -0.000237135 10 1 0.000080001 0.000000000 -0.000009943 11 6 -0.000545347 -0.000000000 -0.000080537 12 8 0.000431807 0.000000000 0.000015642 13 1 -0.000039813 0.000000000 -0.000094399 14 1 -0.000038023 -0.000000000 -0.000161551 15 8 0.000139451 -0.000000000 0.000049890 16 1 0.000069283 -0.000000000 0.000130619 17 1 0.000017420 -0.000000000 0.000128989 18 1 0.000053000 0.000003732 0.000058583 19 1 0.000053000 -0.000003732 0.000058583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905105 RMS 0.000408457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001936511 RMS 0.000266166 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= -7.76D-05 DEPred=-7.20D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.3004D-01 6.8259D-02 Trust test= 1.08D+00 RLast= 2.28D-02 DXMaxT set to 3.15D-01 ITU= 1 1 0 Eigenvalues --- 0.01121 0.01121 0.01360 0.01819 0.02056 Eigenvalues --- 0.02112 0.02160 0.02172 0.02185 0.02191 Eigenvalues --- 0.02214 0.02218 0.02222 0.02267 0.10046 Eigenvalues --- 0.10669 0.15387 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16052 0.16282 0.19396 Eigenvalues --- 0.22211 0.22707 0.23654 0.24661 0.25000 Eigenvalues --- 0.26166 0.28927 0.32531 0.34482 0.34491 Eigenvalues --- 0.35113 0.35149 0.35521 0.35705 0.35994 Eigenvalues --- 0.40468 0.42181 0.42875 0.43765 0.45481 Eigenvalues --- 0.46466 0.48704 0.52935 0.53705 0.55242 Eigenvalues --- 0.99467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.62910979D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14074 -0.14074 Iteration 1 RMS(Cart)= 0.00266458 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.28D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69004 -0.00048 0.00002 -0.00127 -0.00125 2.68879 R2 2.05497 -0.00005 0.00006 -0.00018 -0.00012 2.05486 R3 2.06649 0.00001 -0.00003 0.00004 0.00001 2.06651 R4 2.06649 0.00001 -0.00003 0.00004 0.00001 2.06651 R5 2.55906 -0.00194 -0.00069 -0.00398 -0.00466 2.55440 R6 2.66639 0.00011 0.00056 0.00007 0.00064 2.66703 R7 2.63847 0.00022 0.00065 0.00043 0.00108 2.63955 R8 2.61254 -0.00051 -0.00072 -0.00083 -0.00154 2.61100 R9 2.57956 -0.00012 -0.00007 -0.00014 -0.00021 2.57935 R10 2.64720 0.00030 -0.00016 0.00076 0.00060 2.64780 R11 2.05457 -0.00016 0.00021 -0.00047 -0.00026 2.05432 R12 2.63124 0.00021 0.00034 0.00040 0.00074 2.63198 R13 2.78222 -0.00022 -0.00043 -0.00055 -0.00098 2.78124 R14 2.62284 -0.00032 -0.00062 -0.00060 -0.00123 2.62162 R15 2.04498 0.00008 0.00005 0.00019 0.00023 2.04522 R16 2.04187 0.00023 -0.00001 0.00068 0.00067 2.04254 R17 2.28924 0.00040 0.00002 0.00043 0.00045 2.28969 R18 2.10038 -0.00009 -0.00006 -0.00025 -0.00031 2.10007 R19 1.82136 0.00013 0.00011 0.00018 0.00029 1.82165 A1 1.84400 -0.00013 0.00033 -0.00098 -0.00065 1.84335 A2 1.94191 -0.00006 -0.00002 -0.00040 -0.00042 1.94149 A3 1.94191 -0.00006 -0.00002 -0.00040 -0.00042 1.94149 A4 1.91010 0.00011 -0.00012 0.00083 0.00072 1.91082 A5 1.91010 0.00011 -0.00012 0.00083 0.00072 1.91082 A6 1.91437 0.00004 -0.00006 0.00013 0.00007 1.91445 A7 2.07020 -0.00050 0.00165 -0.00269 -0.00103 2.06917 A8 2.01696 0.00029 0.00073 0.00131 0.00204 2.01900 A9 2.18205 -0.00025 -0.00006 -0.00115 -0.00121 2.18084 A10 2.08417 -0.00004 -0.00067 -0.00016 -0.00083 2.08334 A11 2.08408 0.00007 0.00039 0.00005 0.00044 2.08452 A12 2.04055 0.00034 -0.00048 0.00116 0.00068 2.04123 A13 2.15856 -0.00041 0.00009 -0.00121 -0.00112 2.15744 A14 2.11293 0.00004 -0.00004 0.00033 0.00029 2.11322 A15 2.08508 -0.00007 -0.00024 -0.00043 -0.00068 2.08440 A16 2.08518 0.00003 0.00028 0.00011 0.00039 2.08556 A17 2.08311 -0.00009 0.00012 -0.00050 -0.00038 2.08273 A18 2.08516 -0.00014 -0.00114 -0.00046 -0.00161 2.08355 A19 2.11492 0.00023 0.00102 0.00096 0.00198 2.11690 A20 2.09645 0.00002 -0.00015 0.00013 -0.00002 2.09643 A21 2.07821 -0.00003 -0.00017 -0.00031 -0.00048 2.07773 A22 2.10852 0.00002 0.00032 0.00018 0.00050 2.10902 A23 2.10563 0.00001 0.00034 0.00016 0.00049 2.10613 A24 2.09331 -0.00015 0.00006 -0.00114 -0.00108 2.09223 A25 2.08424 0.00014 -0.00040 0.00099 0.00058 2.08483 A26 2.18491 0.00029 -0.00026 0.00149 0.00123 2.18614 A27 2.00036 -0.00020 -0.00004 -0.00106 -0.00110 1.99926 A28 2.09791 -0.00009 0.00031 -0.00043 -0.00013 2.09778 A29 1.90871 -0.00011 0.00063 -0.00077 -0.00014 1.90857 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07020 0.00002 0.00005 0.00020 0.00025 -1.06995 D3 1.07020 -0.00002 -0.00005 -0.00020 -0.00025 1.06995 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.001937 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.007549 0.001800 NO RMS Displacement 0.002665 0.001200 NO Predicted change in Energy=-8.145952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014416 -0.000000 0.011002 2 8 0 -0.005418 -0.000000 1.433708 3 6 0 1.172770 -0.000000 2.096317 4 6 0 1.082354 -0.000000 3.504749 5 6 0 2.239717 -0.000000 4.259435 6 6 0 3.501052 0.000000 3.649298 7 6 0 3.586504 0.000000 2.259138 8 6 0 2.431450 0.000000 1.490728 9 1 0 2.510278 0.000000 0.412743 10 1 0 4.563130 0.000000 1.792731 11 6 0 4.709492 0.000000 4.489404 12 8 0 5.848533 0.000000 4.076261 13 1 0 4.511590 0.000000 5.582952 14 1 0 2.169946 -0.000000 5.344293 15 8 0 -0.171446 -0.000000 4.044221 16 1 0 -0.105414 -0.000000 5.005931 17 1 0 -1.028645 -0.000000 -0.296286 18 1 0 0.509308 0.894080 -0.378291 19 1 0 0.509308 -0.894080 -0.378291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422844 0.000000 3 C 2.385439 1.351731 0.000000 4 C 3.653322 2.339329 1.411331 0.000000 5 C 4.795951 3.609067 2.411941 1.381680 0.000000 6 C 5.039229 4.147791 2.798687 2.423013 1.401154 7 C 4.220655 3.685545 2.419220 2.796840 2.411436 8 C 2.834015 2.437536 1.396787 2.424117 2.775339 9 H 2.527988 2.714977 2.150198 3.405800 3.856196 10 H 4.885218 4.582633 3.403925 3.879022 3.388640 11 C 6.488438 5.618510 4.270278 3.758414 2.480458 12 O 7.110784 6.422758 5.077690 4.800321 3.613461 13 H 7.160391 6.133481 4.827458 4.009812 2.629278 14 H 5.752417 4.474917 3.397603 2.137002 1.087098 15 O 4.037499 2.615787 2.366696 1.364934 2.420749 16 H 4.996366 3.573622 3.177988 1.914247 2.461076 17 H 1.087383 2.009944 3.251273 4.347894 5.606852 18 H 1.093547 2.085105 2.713530 4.025639 5.030130 19 H 1.093547 2.085105 2.713530 4.025639 5.030130 6 7 8 9 10 6 C 0.000000 7 C 1.392784 0.000000 8 C 2.409040 1.387301 0.000000 9 H 3.384808 2.137157 1.080863 0.000000 10 H 2.138891 1.082282 2.152966 2.473573 0.000000 11 C 1.471770 2.497036 3.765838 4.632031 2.700643 12 O 2.385993 2.901501 4.285024 4.956340 2.620452 13 H 2.181790 3.450148 4.590565 5.544034 3.790572 14 H 2.155191 3.394822 3.862428 4.943279 4.282630 15 O 3.693671 4.160374 3.646286 4.514342 5.242654 16 H 3.853186 4.601644 4.335013 5.285757 5.667447 17 H 6.007145 5.275395 3.894314 3.609252 5.969250 18 H 5.096213 4.150247 2.826171 2.330021 4.684676 19 H 5.096213 4.150247 2.826171 2.330021 4.684676 11 12 13 14 15 11 C 0.000000 12 O 1.211652 0.000000 13 H 1.111311 2.014332 0.000000 14 H 2.679576 3.891003 2.353775 0.000000 15 O 4.901198 6.020064 4.929353 2.678116 0.000000 16 H 4.842532 6.026090 4.652921 2.300381 0.963975 17 H 7.471884 8.149524 8.078345 6.484374 4.424341 18 H 6.491178 7.010688 7.235611 6.025369 4.563050 19 H 6.491178 7.010688 7.235611 6.025369 4.563050 16 17 18 19 16 H 0.000000 17 H 5.381994 0.000000 18 H 5.492460 1.780843 0.000000 19 H 5.492460 1.780843 1.788159 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 1.006524 3.361817 -0.000000 2 8 0 -0.156253 2.541797 -0.000000 3 6 0 -0.000000 1.199127 -0.000000 4 6 0 -1.192707 0.444602 -0.000000 5 6 0 -1.123192 -0.935328 0.000000 6 6 0 0.111711 -1.597329 0.000000 7 6 0 1.286717 -0.849527 0.000000 8 6 0 1.229664 0.536600 -0.000000 9 1 0 2.148194 1.106309 -0.000000 10 1 0 2.238016 -1.365633 0.000000 11 6 0 0.142128 -3.068785 0.000000 12 8 0 1.145775 -3.747603 0.000000 13 1 0 -0.858969 -3.551297 0.000000 14 1 0 -2.041960 -1.516404 0.000000 15 8 0 -2.366007 1.142035 -0.000000 16 1 0 -3.105329 0.523448 -0.000000 17 1 0 0.642187 4.386347 -0.000000 18 1 0 1.612333 3.190169 0.894080 19 1 0 1.612333 3.190169 -0.894080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3336928 0.6840802 0.5308008 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 579.7351568008 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= 1.50D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262004/Gau-987312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000402 Ang= 0.05 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) = -535.483837145 A.U. after 11 cycles NFock= 11 Conv=0.12D-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 -0.000188893 -0.000000000 -0.000098181 2 8 0.000158689 0.000000000 0.000180058 3 6 -0.000153880 0.000000000 -0.000062056 4 6 -0.000072589 -0.000000000 -0.000304617 5 6 -0.000066897 0.000000000 0.000123744 6 6 0.000196636 0.000000000 0.000115480 7 6 0.000032586 -0.000000000 0.000230889 8 6 0.000114845 0.000000000 -0.000046733 9 1 -0.000026407 0.000000000 0.000060068 10 1 0.000004408 -0.000000000 -0.000012711 11 6 -0.000098849 -0.000000000 -0.000157196 12 8 0.000119774 -0.000000000 0.000005713 13 1 0.000004554 -0.000000000 0.000016246 14 1 0.000042446 -0.000000000 -0.000065678 15 8 -0.000119075 -0.000000000 0.000079360 16 1 0.000040375 0.000000000 -0.000036964 17 1 0.000026956 -0.000000000 -0.000022755 18 1 -0.000007340 -0.000009098 -0.000002333 19 1 -0.000007340 0.000009098 -0.000002333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304617 RMS 0.000089325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429278 RMS 0.000086048 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= -7.19D-06 DEPred=-8.15D-06 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-03 DXNew= 5.3004D-01 2.2282D-02 Trust test= 8.83D-01 RLast= 7.43D-03 DXMaxT set to 3.15D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01121 0.01121 0.01360 0.01819 0.02056 Eigenvalues --- 0.02112 0.02160 0.02172 0.02184 0.02191 Eigenvalues --- 0.02214 0.02218 0.02222 0.02267 0.10039 Eigenvalues --- 0.10673 0.15244 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16081 0.16203 0.18338 Eigenvalues --- 0.22176 0.22737 0.24013 0.24756 0.24994 Eigenvalues --- 0.26836 0.29596 0.32558 0.34482 0.34484 Eigenvalues --- 0.34869 0.35146 0.35508 0.35718 0.36092 Eigenvalues --- 0.41133 0.42184 0.42437 0.44457 0.45471 Eigenvalues --- 0.46981 0.50877 0.53495 0.53886 0.55335 Eigenvalues --- 0.99141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.80608211D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92369 0.10756 -0.03125 Iteration 1 RMS(Cart)= 0.00132646 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.25D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68879 0.00012 0.00010 0.00006 0.00016 2.68894 R2 2.05486 -0.00002 0.00002 -0.00008 -0.00006 2.05480 R3 2.06651 -0.00001 -0.00001 -0.00001 -0.00002 2.06648 R4 2.06651 -0.00001 -0.00001 -0.00001 -0.00002 2.06648 R5 2.55440 -0.00001 0.00020 -0.00055 -0.00035 2.55405 R6 2.66703 -0.00012 0.00008 -0.00028 -0.00020 2.66683 R7 2.63955 0.00012 0.00006 0.00020 0.00026 2.63981 R8 2.61100 0.00019 -0.00004 0.00029 0.00025 2.61124 R9 2.57935 0.00009 0.00000 0.00013 0.00013 2.57948 R10 2.64780 0.00010 -0.00008 0.00033 0.00025 2.64805 R11 2.05432 -0.00007 0.00007 -0.00026 -0.00019 2.05413 R12 2.63198 -0.00011 0.00002 -0.00018 -0.00016 2.63182 R13 2.78124 -0.00006 -0.00002 -0.00017 -0.00019 2.78105 R14 2.62162 0.00015 -0.00004 0.00024 0.00020 2.62182 R15 2.04522 0.00001 -0.00001 0.00005 0.00004 2.04525 R16 2.04254 -0.00006 -0.00005 -0.00004 -0.00009 2.04244 R17 2.28969 0.00011 -0.00003 0.00016 0.00013 2.28982 R18 2.10007 0.00002 0.00001 0.00001 0.00002 2.10009 R19 1.82165 -0.00003 0.00000 -0.00004 -0.00004 1.82161 A1 1.84335 0.00004 0.00012 0.00005 0.00018 1.84353 A2 1.94149 0.00000 0.00003 -0.00006 -0.00003 1.94146 A3 1.94149 0.00000 0.00003 -0.00006 -0.00003 1.94146 A4 1.91082 -0.00002 -0.00008 0.00006 -0.00002 1.91080 A5 1.91082 -0.00002 -0.00008 0.00006 -0.00002 1.91080 A6 1.91445 -0.00001 -0.00002 -0.00004 -0.00005 1.91439 A7 2.06917 0.00043 0.00045 0.00086 0.00131 2.07047 A8 2.01900 -0.00023 0.00001 -0.00067 -0.00066 2.01834 A9 2.18084 0.00034 0.00008 0.00098 0.00106 2.18190 A10 2.08334 -0.00011 -0.00008 -0.00031 -0.00040 2.08294 A11 2.08452 0.00007 0.00005 0.00019 0.00025 2.08477 A12 2.04123 0.00002 -0.00016 0.00028 0.00012 2.04135 A13 2.15744 -0.00008 0.00011 -0.00047 -0.00037 2.15707 A14 2.11322 0.00004 -0.00003 0.00020 0.00017 2.11338 A15 2.08440 0.00002 -0.00000 0.00010 0.00010 2.08450 A16 2.08556 -0.00006 0.00003 -0.00029 -0.00026 2.08530 A17 2.08273 -0.00011 0.00006 -0.00049 -0.00044 2.08229 A18 2.08355 0.00018 -0.00013 0.00070 0.00056 2.08412 A19 2.11690 -0.00007 0.00008 -0.00020 -0.00012 2.11678 A20 2.09643 0.00008 -0.00003 0.00032 0.00029 2.09672 A21 2.07773 -0.00003 -0.00000 -0.00012 -0.00012 2.07761 A22 2.10902 -0.00005 0.00003 -0.00020 -0.00017 2.10886 A23 2.10613 0.00004 0.00004 0.00010 0.00014 2.10627 A24 2.09223 -0.00004 0.00010 -0.00036 -0.00026 2.09197 A25 2.08483 0.00000 -0.00013 0.00026 0.00012 2.08495 A26 2.18614 0.00007 -0.00015 0.00052 0.00037 2.18651 A27 1.99926 -0.00003 0.00007 -0.00025 -0.00017 1.99909 A28 2.09778 -0.00004 0.00008 -0.00027 -0.00019 2.09759 A29 1.90857 -0.00008 0.00015 -0.00061 -0.00045 1.90811 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06995 0.00000 -0.00001 0.00007 0.00006 -1.06989 D3 1.06995 -0.00000 0.00001 -0.00007 -0.00006 1.06989 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.000429 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.004447 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-9.013591D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012665 -0.000000 0.010698 2 8 0 -0.004779 -0.000000 1.433518 3 6 0 1.173497 -0.000000 2.095593 4 6 0 1.082683 -0.000000 3.503894 5 6 0 2.239753 -0.000000 4.259268 6 6 0 3.501632 0.000000 3.649956 7 6 0 3.587440 0.000000 2.259904 8 6 0 2.432718 0.000000 1.490806 9 1 0 2.511995 0.000000 0.412905 10 1 0 4.564261 0.000000 1.793859 11 6 0 4.709876 0.000000 4.490167 12 8 0 5.849188 0.000000 4.077570 13 1 0 4.511638 0.000000 5.583664 14 1 0 2.169514 -0.000000 5.343993 15 8 0 -0.171271 -0.000000 4.043183 16 1 0 -0.104965 -0.000000 5.004854 17 1 0 -1.030827 -0.000000 -0.295011 18 1 0 0.506954 0.894053 -0.379389 19 1 0 0.506954 -0.894053 -0.379389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422927 0.000000 3 C 2.386277 1.351546 0.000000 4 C 3.653403 2.338596 1.411226 0.000000 5 C 4.796902 3.608710 2.412135 1.381811 0.000000 6 C 5.041536 4.148194 2.799331 2.423355 1.401285 7 C 4.223499 3.686048 2.419529 2.796662 2.411165 8 C 2.836790 2.438170 1.396927 2.423864 2.775179 9 H 2.531487 2.715843 2.150121 3.405458 3.855986 10 H 4.888424 4.583227 3.404163 3.878866 3.388448 11 C 6.490719 5.618814 4.270827 3.758891 2.480891 12 O 7.113680 6.423390 5.078417 4.800903 3.614005 13 H 7.162312 6.133656 4.828025 4.010383 2.629731 14 H 5.752915 4.474301 3.397669 2.137093 1.086996 15 O 4.036678 2.614971 2.366751 1.365004 2.420688 16 H 4.995541 3.572741 3.177777 1.913999 2.460407 17 H 1.087351 2.010121 3.251774 4.347252 5.606974 18 H 1.093536 2.085146 2.714617 4.026248 5.031805 19 H 1.093536 2.085146 2.714617 4.026248 5.031805 6 7 8 9 10 6 C 0.000000 7 C 1.392697 0.000000 8 C 2.409254 1.387406 0.000000 9 H 3.384949 2.137285 1.080813 0.000000 10 H 2.138756 1.082302 2.152979 2.473627 0.000000 11 C 1.471669 2.496785 3.765848 4.631927 2.700237 12 O 2.386184 2.901622 4.285279 4.956473 2.620377 13 H 2.181591 3.449858 4.590577 5.543945 3.790171 14 H 2.155064 3.394424 3.862166 4.942967 4.282320 15 O 3.693893 4.160288 3.646284 4.514293 5.242588 16 H 3.852700 4.600936 4.334555 5.285308 5.666760 17 H 6.008822 5.277877 3.896830 3.612857 5.972302 18 H 5.099318 4.153865 2.829404 2.333934 4.688718 19 H 5.099318 4.153865 2.829404 2.333934 4.688718 11 12 13 14 15 11 C 0.000000 12 O 1.211721 0.000000 13 H 1.111321 2.014289 0.000000 14 H 2.680011 3.891506 2.354354 0.000000 15 O 4.901571 6.020557 4.929779 2.677944 0.000000 16 H 4.842272 6.025927 4.652746 2.299625 0.963954 17 H 7.473527 8.151937 8.079464 6.483868 4.422529 18 H 6.494340 7.014504 7.238426 6.026652 4.562725 19 H 6.494340 7.014504 7.238426 6.026652 4.562725 16 17 18 19 16 H 0.000000 17 H 5.380129 0.000000 18 H 5.492162 1.780793 0.000000 19 H 5.492162 1.780793 1.788106 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 1.003173 3.364378 -0.000000 2 8 0 -0.157701 2.541521 -0.000000 3 6 0 -0.000000 1.199207 -0.000000 4 6 0 -1.192292 0.444225 -0.000000 5 6 0 -1.122515 -0.935823 0.000000 6 6 0 0.112517 -1.597862 0.000000 7 6 0 1.287107 -0.849567 0.000000 8 6 0 1.229809 0.536655 0.000000 9 1 0 2.148126 1.106612 0.000000 10 1 0 2.238598 -1.365360 0.000000 11 6 0 0.143791 -3.069198 0.000000 12 8 0 1.147643 -3.747836 0.000000 13 1 0 -0.857116 -3.552127 0.000000 14 1 0 -2.041033 -1.517103 0.000000 15 8 0 -2.366036 1.141047 -0.000000 16 1 0 -3.104721 0.521730 -0.000000 17 1 0 0.636569 4.388064 -0.000000 18 1 0 1.609392 3.194118 0.894053 19 1 0 1.609392 3.194118 -0.894053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3350559 0.6837170 0.5306524 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 579.6995510728 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= 1.50D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262004/Gau-987312.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000296 Ang= -0.03 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) = -535.483838012 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 -0.000000033 -0.000000000 -0.000032795 2 8 0.000011652 -0.000000000 0.000052012 3 6 0.000011731 -0.000000000 -0.000025395 4 6 0.000025515 -0.000000000 -0.000084615 5 6 -0.000000162 0.000000000 0.000031565 6 6 0.000031073 -0.000000000 0.000043827 7 6 0.000006930 0.000000000 0.000064283 8 6 -0.000014289 -0.000000000 -0.000032703 9 1 -0.000018657 -0.000000000 -0.000008685 10 1 -0.000008277 0.000000000 -0.000019890 11 6 -0.000026464 0.000000000 -0.000036090 12 8 -0.000000921 0.000000000 -0.000016304 13 1 0.000006523 0.000000000 0.000015471 14 1 0.000011531 0.000000000 0.000003716 15 8 -0.000060052 -0.000000000 0.000052879 16 1 0.000004611 0.000000000 -0.000009855 17 1 0.000006805 0.000000000 0.000000761 18 1 0.000006243 0.000000380 0.000000909 19 1 0.000006243 -0.000000380 0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084615 RMS 0.000023724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069124 RMS 0.000019685 Search for a local minimum. Step number 5 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 5 DE= -8.67D-07 DEPred=-9.01D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 2.35D-03 DXMaxT set to 3.15D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01121 0.01121 0.01360 0.01819 0.02056 Eigenvalues --- 0.02112 0.02160 0.02172 0.02184 0.02191 Eigenvalues --- 0.02214 0.02218 0.02222 0.02267 0.10002 Eigenvalues --- 0.10672 0.15504 0.15681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.16077 0.16167 0.19823 Eigenvalues --- 0.21981 0.22517 0.23414 0.24113 0.25293 Eigenvalues --- 0.26950 0.31139 0.32553 0.34475 0.34482 Eigenvalues --- 0.35144 0.35273 0.35514 0.35803 0.36742 Eigenvalues --- 0.41195 0.41784 0.42613 0.44415 0.45463 Eigenvalues --- 0.47264 0.51246 0.53241 0.54328 0.55254 Eigenvalues --- 0.99070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.02275108D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03777 -0.03054 -0.02279 0.01556 Iteration 1 RMS(Cart)= 0.00028142 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.22D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68894 0.00003 -0.00001 0.00011 0.00010 2.68904 R2 2.05480 -0.00001 -0.00001 -0.00001 -0.00002 2.05478 R3 2.06648 0.00000 0.00000 0.00000 0.00001 2.06649 R4 2.06648 0.00000 0.00000 0.00000 0.00001 2.06649 R5 2.55405 -0.00004 0.00003 -0.00007 -0.00004 2.55401 R6 2.66683 0.00001 -0.00007 0.00007 0.00001 2.66684 R7 2.63981 -0.00004 -0.00005 -0.00002 -0.00007 2.63974 R8 2.61124 0.00005 0.00008 0.00004 0.00012 2.61136 R9 2.57948 0.00007 0.00001 0.00012 0.00013 2.57962 R10 2.64805 0.00001 0.00003 -0.00000 0.00003 2.64807 R11 2.05413 0.00000 -0.00003 0.00003 -0.00000 2.05412 R12 2.63182 -0.00000 -0.00004 0.00002 -0.00002 2.63179 R13 2.78105 -0.00004 0.00003 -0.00015 -0.00011 2.78094 R14 2.62182 0.00002 0.00007 -0.00002 0.00005 2.62186 R15 2.04525 0.00000 -0.00000 0.00001 0.00000 2.04526 R16 2.04244 0.00001 0.00000 0.00000 0.00001 2.04245 R17 2.28982 0.00000 0.00001 0.00000 0.00001 2.28983 R18 2.10009 0.00001 0.00000 0.00004 0.00005 2.10014 R19 1.82161 -0.00001 -0.00001 -0.00001 -0.00002 1.82159 A1 1.84353 0.00001 -0.00003 0.00011 0.00008 1.84361 A2 1.94146 -0.00000 -0.00000 -0.00003 -0.00003 1.94143 A3 1.94146 -0.00000 -0.00000 -0.00003 -0.00003 1.94143 A4 1.91080 0.00000 0.00002 0.00001 0.00002 1.91082 A5 1.91080 0.00000 0.00002 0.00001 0.00002 1.91082 A6 1.91439 -0.00000 0.00000 -0.00005 -0.00005 1.91434 A7 2.07047 -0.00007 -0.00014 -0.00002 -0.00016 2.07031 A8 2.01834 0.00003 -0.00009 0.00013 0.00004 2.01838 A9 2.18190 -0.00004 0.00004 -0.00011 -0.00007 2.18184 A10 2.08294 0.00001 0.00005 -0.00003 0.00003 2.08297 A11 2.08477 0.00000 -0.00003 0.00007 0.00004 2.08481 A12 2.04135 0.00003 0.00006 0.00005 0.00011 2.04146 A13 2.15707 -0.00003 -0.00003 -0.00012 -0.00015 2.15692 A14 2.11338 -0.00002 0.00001 -0.00007 -0.00006 2.11332 A15 2.08450 0.00002 0.00003 0.00009 0.00012 2.08462 A16 2.08530 -0.00000 -0.00004 -0.00002 -0.00005 2.08525 A17 2.08229 -0.00001 -0.00003 -0.00001 -0.00005 2.08225 A18 2.08412 0.00006 0.00014 0.00012 0.00026 2.08438 A19 2.11678 -0.00005 -0.00010 -0.00011 -0.00021 2.11656 A20 2.09672 0.00003 0.00003 0.00009 0.00012 2.09684 A21 2.07761 0.00001 0.00001 0.00007 0.00008 2.07770 A22 2.10886 -0.00003 -0.00004 -0.00017 -0.00021 2.10865 A23 2.10627 -0.00001 -0.00003 -0.00005 -0.00008 2.10619 A24 2.09197 -0.00001 -0.00002 -0.00005 -0.00008 2.09189 A25 2.08495 0.00003 0.00005 0.00010 0.00016 2.08511 A26 2.18651 -0.00003 0.00005 -0.00018 -0.00013 2.18638 A27 1.99909 0.00002 -0.00001 0.00013 0.00012 1.99921 A28 2.09759 0.00001 -0.00004 0.00005 0.00001 2.09760 A29 1.90811 -0.00001 -0.00009 0.00001 -0.00008 1.90804 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.06989 0.00001 -0.00000 0.00006 0.00006 -1.06984 D3 1.06989 -0.00001 0.00000 -0.00006 -0.00006 1.06984 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 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001230 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-5.107544D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4229 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3515 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4112 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3969 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3818 -DE/DX = 0.0 ! ! R9 R(4,15) 1.365 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.4013 -DE/DX = 0.0 ! ! R11 R(5,14) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3927 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4717 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3874 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0823 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2117 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1113 -DE/DX = 0.0 ! ! R19 R(15,16) 0.964 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.6265 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.2375 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.2375 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.4805 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.4805 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.6865 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6293 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 115.6421 -DE/DX = 0.0 ! ! A9 A(2,3,8) 125.0139 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.3439 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4483 -DE/DX = 0.0 ! ! A12 A(3,4,15) 116.9607 -DE/DX = 0.0 ! ! A13 A(5,4,15) 123.591 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.088 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.433 -DE/DX = 0.0 ! ! A16 A(6,5,14) 119.479 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3065 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.4112 -DE/DX = 0.0001 ! ! A19 A(7,6,11) 121.2823 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.133 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.0384 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.8286 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.6802 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.8608 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.459 -DE/DX = 0.0 ! ! A26 A(6,11,12) 125.2777 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.5392 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.1831 -DE/DX = 0.0 ! ! A29 A(4,15,16) 109.3269 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.3005 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.3005 -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) 180.0 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) 0.0 -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 0.012665 -0.000000 0.010698 2 8 0 -0.004779 -0.000000 1.433518 3 6 0 1.173497 -0.000000 2.095593 4 6 0 1.082683 -0.000000 3.503894 5 6 0 2.239753 -0.000000 4.259268 6 6 0 3.501632 0.000000 3.649956 7 6 0 3.587440 0.000000 2.259904 8 6 0 2.432718 0.000000 1.490806 9 1 0 2.511995 0.000000 0.412905 10 1 0 4.564261 0.000000 1.793859 11 6 0 4.709876 0.000000 4.490167 12 8 0 5.849188 0.000000 4.077570 13 1 0 4.511638 0.000000 5.583664 14 1 0 2.169514 -0.000000 5.343993 15 8 0 -0.171271 -0.000000 4.043183 16 1 0 -0.104965 -0.000000 5.004854 17 1 0 -1.030827 -0.000000 -0.295011 18 1 0 0.506954 0.894053 -0.379389 19 1 0 0.506954 -0.894053 -0.379389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422927 0.000000 3 C 2.386277 1.351546 0.000000 4 C 3.653403 2.338596 1.411226 0.000000 5 C 4.796902 3.608710 2.412135 1.381811 0.000000 6 C 5.041536 4.148194 2.799331 2.423355 1.401285 7 C 4.223499 3.686048 2.419529 2.796662 2.411165 8 C 2.836790 2.438170 1.396927 2.423864 2.775179 9 H 2.531487 2.715843 2.150121 3.405458 3.855986 10 H 4.888424 4.583227 3.404163 3.878866 3.388448 11 C 6.490719 5.618814 4.270827 3.758891 2.480891 12 O 7.113680 6.423390 5.078417 4.800903 3.614005 13 H 7.162312 6.133656 4.828025 4.010383 2.629731 14 H 5.752915 4.474301 3.397669 2.137093 1.086996 15 O 4.036678 2.614971 2.366751 1.365004 2.420688 16 H 4.995541 3.572741 3.177777 1.913999 2.460407 17 H 1.087351 2.010121 3.251774 4.347252 5.606974 18 H 1.093536 2.085146 2.714617 4.026248 5.031805 19 H 1.093536 2.085146 2.714617 4.026248 5.031805 6 7 8 9 10 6 C 0.000000 7 C 1.392697 0.000000 8 C 2.409254 1.387406 0.000000 9 H 3.384949 2.137285 1.080813 0.000000 10 H 2.138756 1.082302 2.152979 2.473627 0.000000 11 C 1.471669 2.496785 3.765848 4.631927 2.700237 12 O 2.386184 2.901622 4.285279 4.956473 2.620377 13 H 2.181591 3.449858 4.590577 5.543945 3.790171 14 H 2.155064 3.394424 3.862166 4.942967 4.282320 15 O 3.693893 4.160288 3.646284 4.514293 5.242588 16 H 3.852700 4.600936 4.334555 5.285308 5.666760 17 H 6.008822 5.277877 3.896830 3.612857 5.972302 18 H 5.099318 4.153865 2.829404 2.333934 4.688718 19 H 5.099318 4.153865 2.829404 2.333934 4.688718 11 12 13 14 15 11 C 0.000000 12 O 1.211721 0.000000 13 H 1.111321 2.014289 0.000000 14 H 2.680011 3.891506 2.354354 0.000000 15 O 4.901571 6.020557 4.929779 2.677944 0.000000 16 H 4.842272 6.025927 4.652746 2.299625 0.963954 17 H 7.473527 8.151937 8.079464 6.483868 4.422529 18 H 6.494340 7.014504 7.238426 6.026652 4.562725 19 H 6.494340 7.014504 7.238426 6.026652 4.562725 16 17 18 19 16 H 0.000000 17 H 5.380129 0.000000 18 H 5.492162 1.780793 0.000000 19 H 5.492162 1.780793 1.788106 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 1.003173 3.364378 0.000000 2 8 0 -0.157701 2.541521 0.000000 3 6 0 -0.000000 1.199207 0.000000 4 6 0 -1.192292 0.444225 0.000000 5 6 0 -1.122515 -0.935823 -0.000000 6 6 0 0.112517 -1.597862 -0.000000 7 6 0 1.287107 -0.849567 -0.000000 8 6 0 1.229809 0.536655 -0.000000 9 1 0 2.148126 1.106612 0.000000 10 1 0 2.238598 -1.365360 -0.000000 11 6 0 0.143791 -3.069198 -0.000000 12 8 0 1.147643 -3.747836 -0.000000 13 1 0 -0.857116 -3.552127 -0.000000 14 1 0 -2.041033 -1.517103 -0.000000 15 8 0 -2.366036 1.141047 0.000000 16 1 0 -3.104721 0.521730 0.000000 17 1 0 0.636569 4.388064 0.000000 18 1 0 1.609392 3.194118 0.894053 19 1 0 1.609392 3.194118 -0.894053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3350559 0.6837170 0.5306524 ********************************************************************** 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 -- -19.17595 -19.17112 -19.11697 -10.25802 -10.25700 Alpha occ. eigenvalues -- -10.25282 -10.23922 -10.19688 -10.19186 -10.18974 Alpha occ. eigenvalues -- -10.18831 -1.09828 -1.07538 -1.04653 -0.87651 Alpha occ. eigenvalues -- -0.78832 -0.76923 -0.72633 -0.65300 -0.64987 Alpha occ. eigenvalues -- -0.59110 -0.55615 -0.53649 -0.52547 -0.49176 Alpha occ. eigenvalues -- -0.48612 -0.46557 -0.45188 -0.43695 -0.43529 Alpha occ. eigenvalues -- -0.42158 -0.40318 -0.39236 -0.38522 -0.36708 Alpha occ. eigenvalues -- -0.35190 -0.33730 -0.26706 -0.26215 -0.23290 Alpha virt. eigenvalues -- -0.06770 -0.02508 -0.01328 -0.00314 0.01436 Alpha virt. eigenvalues -- 0.02466 0.02692 0.02926 0.04027 0.04812 Alpha virt. eigenvalues -- 0.05439 0.06020 0.06233 0.07749 0.08131 Alpha virt. eigenvalues -- 0.09250 0.09712 0.10140 0.11602 0.11656 Alpha virt. eigenvalues -- 0.12696 0.13155 0.13745 0.14253 0.14418 Alpha virt. eigenvalues -- 0.14802 0.15737 0.16250 0.16708 0.17065 Alpha virt. eigenvalues -- 0.17239 0.18037 0.19021 0.20007 0.20174 Alpha virt. eigenvalues -- 0.20624 0.20907 0.21610 0.21942 0.22379 Alpha virt. eigenvalues -- 0.23265 0.24246 0.25127 0.25742 0.26578 Alpha virt. eigenvalues -- 0.27156 0.28088 0.28212 0.28942 0.29075 Alpha virt. eigenvalues -- 0.30202 0.31314 0.32012 0.32698 0.32838 Alpha virt. eigenvalues -- 0.33081 0.33996 0.34906 0.37033 0.38474 Alpha virt. eigenvalues -- 0.39709 0.40603 0.41007 0.41620 0.45590 Alpha virt. eigenvalues -- 0.46879 0.47966 0.48481 0.49701 0.50464 Alpha virt. eigenvalues -- 0.50951 0.51398 0.52698 0.52702 0.53750 Alpha virt. eigenvalues -- 0.54635 0.55825 0.56070 0.57174 0.58557 Alpha virt. eigenvalues -- 0.58939 0.59523 0.59647 0.61632 0.63894 Alpha virt. eigenvalues -- 0.64403 0.64657 0.65018 0.67039 0.68440 Alpha virt. eigenvalues -- 0.69150 0.69996 0.70191 0.72031 0.73611 Alpha virt. eigenvalues -- 0.75140 0.75293 0.77499 0.77988 0.78338 Alpha virt. eigenvalues -- 0.79698 0.80319 0.81350 0.82482 0.84403 Alpha virt. eigenvalues -- 0.84775 0.85951 0.88017 0.88452 0.92341 Alpha virt. eigenvalues -- 0.93634 0.95678 0.95747 0.97023 0.98743 Alpha virt. eigenvalues -- 1.00199 1.00433 1.05367 1.06353 1.07393 Alpha virt. eigenvalues -- 1.08195 1.08345 1.09478 1.11404 1.14263 Alpha virt. eigenvalues -- 1.14760 1.15370 1.16347 1.17389 1.17690 Alpha virt. eigenvalues -- 1.20560 1.21048 1.23714 1.24333 1.24420 Alpha virt. eigenvalues -- 1.27343 1.29218 1.32904 1.33475 1.34087 Alpha virt. eigenvalues -- 1.35024 1.36294 1.38621 1.39787 1.42125 Alpha virt. eigenvalues -- 1.42498 1.44486 1.46892 1.50740 1.55829 Alpha virt. eigenvalues -- 1.56148 1.56466 1.57176 1.62927 1.65707 Alpha virt. eigenvalues -- 1.67118 1.67153 1.70552 1.71021 1.73281 Alpha virt. eigenvalues -- 1.74202 1.76606 1.78517 1.78566 1.82388 Alpha virt. eigenvalues -- 1.83964 1.85524 1.89074 1.90420 1.94599 Alpha virt. eigenvalues -- 1.97446 1.99420 2.00463 2.08150 2.08183 Alpha virt. eigenvalues -- 2.10462 2.11391 2.15031 2.17726 2.20085 Alpha virt. eigenvalues -- 2.22954 2.24995 2.27888 2.32736 2.35320 Alpha virt. eigenvalues -- 2.36719 2.37837 2.40026 2.49784 2.52660 Alpha virt. eigenvalues -- 2.54882 2.58030 2.59903 2.61176 2.63561 Alpha virt. eigenvalues -- 2.64736 2.66957 2.70497 2.71491 2.72869 Alpha virt. eigenvalues -- 2.74918 2.78202 2.80990 2.83896 2.86740 Alpha virt. eigenvalues -- 2.88449 2.89353 2.90107 2.91868 2.96930 Alpha virt. eigenvalues -- 3.02128 3.06839 3.07648 3.08327 3.09709 Alpha virt. eigenvalues -- 3.11068 3.15005 3.16960 3.18244 3.24134 Alpha virt. eigenvalues -- 3.25834 3.26652 3.30401 3.31084 3.31431 Alpha virt. eigenvalues -- 3.33509 3.34678 3.35322 3.38877 3.38998 Alpha virt. eigenvalues -- 3.42617 3.43926 3.45943 3.46837 3.49256 Alpha virt. eigenvalues -- 3.52070 3.54723 3.55617 3.56915 3.60224 Alpha virt. eigenvalues -- 3.60303 3.60532 3.61931 3.62511 3.64935 Alpha virt. eigenvalues -- 3.68745 3.70144 3.73617 3.75221 3.77246 Alpha virt. eigenvalues -- 3.83959 3.85863 3.91743 3.94752 3.95618 Alpha virt. eigenvalues -- 3.98501 4.00135 4.01013 4.08753 4.11360 Alpha virt. eigenvalues -- 4.12844 4.15683 4.18606 4.25778 4.45613 Alpha virt. eigenvalues -- 4.47617 4.67509 4.76353 4.88305 4.98348 Alpha virt. eigenvalues -- 5.04505 5.04689 5.23808 5.27015 5.41369 Alpha virt. eigenvalues -- 5.66701 5.86226 6.01869 6.05394 6.79693 Alpha virt. eigenvalues -- 6.82985 6.86665 6.91142 6.98807 7.01978 Alpha virt. eigenvalues -- 7.02435 7.04007 7.07420 7.22238 7.25499 Alpha virt. eigenvalues -- 7.28176 7.34098 7.47709 7.53607 23.71279 Alpha virt. eigenvalues -- 23.96309 23.99189 24.02719 24.08224 24.13684 Alpha virt. eigenvalues -- 24.17785 24.21493 49.98095 50.00310 50.05426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869547 0.187682 -0.075690 0.143553 0.032042 -0.017430 2 O 0.187682 8.417726 0.378923 -0.675629 0.049143 -0.031753 3 C -0.075690 0.378923 10.396015 -3.457927 -0.198880 -1.759436 4 C 0.143553 -0.675629 -3.457927 13.574035 -1.051791 0.320022 5 C 0.032042 0.049143 -0.198880 -1.051791 8.975010 -0.477028 6 C -0.017430 -0.031753 -1.759436 0.320022 -0.477028 7.306679 7 C -0.084342 0.058646 -0.154077 -1.310049 -0.908092 0.691805 8 C -0.151283 0.175421 0.641742 -1.618721 -0.687420 -0.055983 9 H -0.003368 -0.009191 -0.159712 -0.017486 -0.014136 0.058564 10 H 0.000972 -0.000361 0.022316 -0.036719 0.075407 -0.003155 11 C -0.003820 -0.004544 -0.009792 -0.135239 0.049858 -0.454201 12 O 0.000219 -0.000017 -0.020300 0.033782 0.013767 0.117812 13 H 0.000052 -0.000052 0.014416 0.110355 0.160489 -0.251727 14 H 0.000241 -0.000755 -0.011439 -0.087235 0.450571 -0.019187 15 O 0.002059 0.041410 -0.300755 0.284784 0.073699 0.002839 16 H 0.000579 -0.006764 0.221130 -0.106818 -0.053736 -0.066181 17 H 0.409191 -0.060314 0.014961 0.031469 0.001309 0.000634 18 H 0.409187 -0.029197 -0.031677 -0.007927 -0.000534 -0.000432 19 H 0.409187 -0.029197 -0.031677 -0.007927 -0.000534 -0.000432 7 8 9 10 11 12 1 C -0.084342 -0.151283 -0.003368 0.000972 -0.003820 0.000219 2 O 0.058646 0.175421 -0.009191 -0.000361 -0.004544 -0.000017 3 C -0.154077 0.641742 -0.159712 0.022316 -0.009792 -0.020300 4 C -1.310049 -1.618721 -0.017486 -0.036719 -0.135239 0.033782 5 C -0.908092 -0.687420 -0.014136 0.075407 0.049858 0.013767 6 C 0.691805 -0.055983 0.058564 -0.003155 -0.454201 0.117812 7 C 11.450152 -3.513303 -0.030049 0.384664 0.322740 -0.321346 8 C -3.513303 10.669026 0.508314 -0.077869 -0.115828 0.133352 9 H -0.030049 0.508314 0.575662 -0.005125 0.004518 0.000099 10 H 0.384664 -0.077869 -0.005125 0.539040 -0.024971 0.007629 11 C 0.322740 -0.115828 0.004518 -0.024971 5.471756 0.370090 12 O -0.321346 0.133352 0.000099 0.007629 0.370090 8.145415 13 H -0.132351 0.016277 0.000033 0.000375 0.404760 -0.069724 14 H -0.000134 -0.007636 0.000104 -0.000430 0.000654 0.000038 15 O 0.005470 0.015454 -0.000206 0.000217 -0.002211 -0.000077 16 H -0.003956 0.009869 0.000061 -0.000010 -0.000056 -0.000006 17 H -0.006891 -0.023941 0.000237 -0.000001 0.000034 0.000000 18 H 0.021426 0.012497 -0.001175 0.000040 -0.000006 0.000001 19 H 0.021426 0.012497 -0.001175 0.000040 -0.000006 0.000001 13 14 15 16 17 18 1 C 0.000052 0.000241 0.002059 0.000579 0.409191 0.409187 2 O -0.000052 -0.000755 0.041410 -0.006764 -0.060314 -0.029197 3 C 0.014416 -0.011439 -0.300755 0.221130 0.014961 -0.031677 4 C 0.110355 -0.087235 0.284784 -0.106818 0.031469 -0.007927 5 C 0.160489 0.450571 0.073699 -0.053736 0.001309 -0.000534 6 C -0.251727 -0.019187 0.002839 -0.066181 0.000634 -0.000432 7 C -0.132351 -0.000134 0.005470 -0.003956 -0.006891 0.021426 8 C 0.016277 -0.007636 0.015454 0.009869 -0.023941 0.012497 9 H 0.000033 0.000104 -0.000206 0.000061 0.000237 -0.001175 10 H 0.000375 -0.000430 0.000217 -0.000010 -0.000001 0.000040 11 C 0.404760 0.000654 -0.002211 -0.000056 0.000034 -0.000006 12 O -0.069724 0.000038 -0.000077 -0.000006 0.000000 0.000001 13 H 0.662755 0.010828 -0.000273 0.000164 0.000000 0.000000 14 H 0.010828 0.588322 -0.013973 0.012517 -0.000001 -0.000003 15 O -0.000273 -0.013973 8.122070 0.211990 -0.000420 0.000227 16 H 0.000164 0.012517 0.211990 0.507328 -0.000029 -0.000005 17 H 0.000000 -0.000001 -0.000420 -0.000029 0.542693 -0.027145 18 H 0.000000 -0.000003 0.000227 -0.000005 -0.027145 0.564009 19 H 0.000000 -0.000003 0.000227 -0.000005 -0.027145 -0.050183 19 1 C 0.409187 2 O -0.029197 3 C -0.031677 4 C -0.007927 5 C -0.000534 6 C -0.000432 7 C 0.021426 8 C 0.012497 9 H -0.001175 10 H 0.000040 11 C -0.000006 12 O 0.000001 13 H 0.000000 14 H -0.000003 15 O 0.000227 16 H -0.000005 17 H -0.027145 18 H -0.050183 19 H 0.564009 Mulliken charges: 1 1 C -0.128578 2 O -0.461176 3 C 0.521858 4 C 0.015466 5 C -0.489145 6 C 0.638592 7 C -0.491738 8 C 0.057533 9 H 0.094029 10 H 0.117940 11 C 0.126263 12 O -0.410734 13 H 0.073623 14 H 0.077519 15 O -0.442532 16 H 0.273926 17 H 0.145359 18 H 0.140898 19 H 0.140898 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298578 2 O -0.461176 3 C 0.521858 4 C 0.015466 5 C -0.411626 6 C 0.638592 7 C -0.373798 8 C 0.151562 11 C 0.199885 12 O -0.410734 15 O -0.168606 Electronic spatial extent (au): = 2007.6385 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2677 Y= 3.1925 Z= -0.0000 Tot= 3.4350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2359 YY= -73.1053 ZZ= -66.1677 XY= 16.5387 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9337 YY= -7.9357 ZZ= -0.9980 XY= 16.5387 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.0243 YYY= 96.7612 ZZZ= -0.0000 XYY= -14.0127 XXY= 5.8112 XXZ= 0.0000 XZZ= -1.3553 YZZ= 2.6804 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -507.3296 YYYY= -2024.6239 ZZZZ= -77.3436 XXXY= 70.8721 XXXZ= 0.0000 YYYX= 228.9830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -454.0581 XXZZ= -123.3614 YYZZ= -324.9172 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.7864 N-N= 5.796995510728D+02 E-N=-2.411158218702D+03 KE= 5.334451471842D+02 Symmetry A' KE= 5.118606432155D+02 Symmetry A" KE= 2.158450396857D+01 B after Tr= -0.001207 0.000000 -0.003174 Rot= 1.000000 0.000000 0.000150 0.000000 Ang= 0.02 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=1.42292676 B2=1.3515463 B3=1.41122553 B4=1.38181105 B5=1.4012852 B6=1.39269734 B7=1.3969268 B8=1.08081282 B9=1.08230202 B10=1.47166877 B11=1.21172061 B12=1.1113213 B13=1.08699627 B14=1.36500378 B15=0.96395441 B16=1.08735146 B17=1.093536 B18=1.093536 A1=118.62930029 A2=115.64211528 A3=119.44828568 A4=121.08801723 A5=119.30650807 A6=119.3439407 A7=119.86077381 A8=119.03841044 A9=121.28229129 A10=125.27767815 A11=114.53921466 A12=119.47898116 A13=123.59099495 A14=109.32689544 A15=105.62645296 A16=111.23751596 A17=111.23751596 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=0. D14=180. D15=-61.30045526 D16=61.30045526 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O3\ESSELMAN\17-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H8O3 vanillin 4\\0,1\C,0.01 26646198,0.,0.0106981599\O,-0.0047789465,0.,1.4335179923\C,1.173496894 ,0.,2.0955931052\C,1.0826831773,0.,3.5038936319\C,2.2397530972,0.,4.25 92683664\C,3.5016319322,0.,3.6499556212\C,3.5874401111,0.,2.2599042386 \C,2.4327177628,0.,1.4908061278\H,2.5119953422,0.,0.4129047328\H,4.564 2610912,0.,1.7938587169\C,4.7098761947,0.,4.4901667641\O,5.8491877477, 0.,4.0775700897\H,4.5116375208,0.,5.5836641179\H,2.169514484,0.,5.3439 929519\O,-0.1712714837,0.,4.0431830017\H,-0.1049653512,0.,5.0048542555 \H,-1.0308272378,0.,-0.2950107678\H,0.5069543486,0.8940530926,-0.37938 8654\H,0.5069543486,-0.8940530926,-0.379388654\\Version=ES64L-G16RevC. 01\State=1-A'\HF=-535.483838\RMSD=9.051e-09\RMSF=2.372e-05\Dipole=-1.3 091363,0.,-0.335516\Quadrupole=-13.2586778,-0.7419992,14.0006771,0.,-2 .1797525,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ The archive entry for this job was punched. ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 39 minutes 9.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 29.1 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 16:38:00 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-1704971/262004/Gau-987312.chk" ----------------- C8H8O3 vanillin 4 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0126646198,0.,0.0106981599 O,0,-0.0047789465,0.,1.4335179923 C,0,1.173496894,0.,2.0955931052 C,0,1.0826831773,0.,3.5038936319 C,0,2.2397530972,0.,4.2592683664 C,0,3.5016319322,0.,3.6499556212 C,0,3.5874401111,0.,2.2599042386 C,0,2.4327177628,0.,1.4908061278 H,0,2.5119953422,0.,0.4129047328 H,0,4.5642610912,0.,1.7938587169 C,0,4.7098761947,0.,4.4901667641 O,0,5.8491877477,0.,4.0775700897 H,0,4.5116375208,0.,5.5836641179 H,0,2.169514484,0.,5.3439929519 O,0,-0.1712714837,0.,4.0431830017 H,0,-0.1049653512,0.,5.0048542555 H,0,-1.0308272378,0.,-0.2950107678 H,0,0.5069543486,0.8940530926,-0.379388654 H,0,0.5069543486,-0.8940530926,-0.379388654 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4229 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0874 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3515 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4112 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3969 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3818 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.365 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4013 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.087 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3927 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4717 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3874 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0823 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2117 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(15,16) 0.964 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 105.6265 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.2375 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.2375 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.4805 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.4805 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.6865 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.6293 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.6421 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 125.0139 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.3439 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.4483 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 116.9607 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 123.591 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.088 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 119.433 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 119.479 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.3065 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 119.4112 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 121.2823 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.133 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.0384 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 120.8286 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.6802 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 119.8608 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.459 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 125.2777 calculate D2E/DX2 analytically ! ! A27 A(6,11,13) 114.5392 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 120.1831 calculate D2E/DX2 analytically ! ! A29 A(4,15,16) 109.3269 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -61.3005 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 61.3005 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) 180.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,15,16) 0.0 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 0.012665 -0.000000 0.010698 2 8 0 -0.004779 -0.000000 1.433518 3 6 0 1.173497 -0.000000 2.095593 4 6 0 1.082683 -0.000000 3.503894 5 6 0 2.239753 -0.000000 4.259268 6 6 0 3.501632 0.000000 3.649956 7 6 0 3.587440 0.000000 2.259904 8 6 0 2.432718 0.000000 1.490806 9 1 0 2.511995 0.000000 0.412905 10 1 0 4.564261 0.000000 1.793859 11 6 0 4.709876 0.000000 4.490167 12 8 0 5.849188 0.000000 4.077570 13 1 0 4.511638 0.000000 5.583664 14 1 0 2.169514 -0.000000 5.343993 15 8 0 -0.171271 -0.000000 4.043183 16 1 0 -0.104965 -0.000000 5.004854 17 1 0 -1.030827 -0.000000 -0.295011 18 1 0 0.506954 0.894053 -0.379389 19 1 0 0.506954 -0.894053 -0.379389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422927 0.000000 3 C 2.386277 1.351546 0.000000 4 C 3.653403 2.338596 1.411226 0.000000 5 C 4.796902 3.608710 2.412135 1.381811 0.000000 6 C 5.041536 4.148194 2.799331 2.423355 1.401285 7 C 4.223499 3.686048 2.419529 2.796662 2.411165 8 C 2.836790 2.438170 1.396927 2.423864 2.775179 9 H 2.531487 2.715843 2.150121 3.405458 3.855986 10 H 4.888424 4.583227 3.404163 3.878866 3.388448 11 C 6.490719 5.618814 4.270827 3.758891 2.480891 12 O 7.113680 6.423390 5.078417 4.800903 3.614005 13 H 7.162312 6.133656 4.828025 4.010383 2.629731 14 H 5.752915 4.474301 3.397669 2.137093 1.086996 15 O 4.036678 2.614971 2.366751 1.365004 2.420688 16 H 4.995541 3.572741 3.177777 1.913999 2.460407 17 H 1.087351 2.010121 3.251774 4.347252 5.606974 18 H 1.093536 2.085146 2.714617 4.026248 5.031805 19 H 1.093536 2.085146 2.714617 4.026248 5.031805 6 7 8 9 10 6 C 0.000000 7 C 1.392697 0.000000 8 C 2.409254 1.387406 0.000000 9 H 3.384949 2.137285 1.080813 0.000000 10 H 2.138756 1.082302 2.152979 2.473627 0.000000 11 C 1.471669 2.496785 3.765848 4.631927 2.700237 12 O 2.386184 2.901622 4.285279 4.956473 2.620377 13 H 2.181591 3.449858 4.590577 5.543945 3.790171 14 H 2.155064 3.394424 3.862166 4.942967 4.282320 15 O 3.693893 4.160288 3.646284 4.514293 5.242588 16 H 3.852700 4.600936 4.334555 5.285308 5.666760 17 H 6.008822 5.277877 3.896830 3.612857 5.972302 18 H 5.099318 4.153865 2.829404 2.333934 4.688718 19 H 5.099318 4.153865 2.829404 2.333934 4.688718 11 12 13 14 15 11 C 0.000000 12 O 1.211721 0.000000 13 H 1.111321 2.014289 0.000000 14 H 2.680011 3.891506 2.354354 0.000000 15 O 4.901571 6.020557 4.929779 2.677944 0.000000 16 H 4.842272 6.025927 4.652746 2.299625 0.963954 17 H 7.473527 8.151937 8.079464 6.483868 4.422529 18 H 6.494340 7.014504 7.238426 6.026652 4.562725 19 H 6.494340 7.014504 7.238426 6.026652 4.562725 16 17 18 19 16 H 0.000000 17 H 5.380129 0.000000 18 H 5.492162 1.780793 0.000000 19 H 5.492162 1.780793 1.788106 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 1.003173 3.364378 0.000000 2 8 0 -0.157701 2.541521 0.000000 3 6 0 0.000000 1.199207 0.000000 4 6 0 -1.192292 0.444225 -0.000000 5 6 0 -1.122515 -0.935823 -0.000000 6 6 0 0.112517 -1.597862 -0.000000 7 6 0 1.287107 -0.849567 0.000000 8 6 0 1.229809 0.536655 0.000000 9 1 0 2.148126 1.106612 0.000000 10 1 0 2.238598 -1.365360 0.000000 11 6 0 0.143791 -3.069198 -0.000000 12 8 0 1.147643 -3.747836 -0.000000 13 1 0 -0.857116 -3.552127 -0.000000 14 1 0 -2.041033 -1.517103 -0.000000 15 8 0 -2.366036 1.141047 -0.000000 16 1 0 -3.104721 0.521730 -0.000000 17 1 0 0.636569 4.388064 0.000000 18 1 0 1.609392 3.194118 0.894053 19 1 0 1.609392 3.194118 -0.894053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3350559 0.6837170 0.5306524 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 579.6995510728 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= 1.50D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262004/Gau-987312.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) = -535.483838012 A.U. after 1 cycles NFock= 1 Conv=0.18D-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 0.24252004D+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= 2.35D+02 1.09D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.14D-14 1.75D-09 XBig12= 6.90D+01 1.29D+00. 57 vectors produced by pass 2 Test12= 2.14D-14 1.75D-09 XBig12= 7.48D-01 1.21D-01. 57 vectors produced by pass 3 Test12= 2.14D-14 1.75D-09 XBig12= 3.41D-03 1.12D-02. 57 vectors produced by pass 4 Test12= 2.14D-14 1.75D-09 XBig12= 8.78D-06 4.19D-04. 54 vectors produced by pass 5 Test12= 2.14D-14 1.75D-09 XBig12= 1.33D-08 1.11D-05. 22 vectors produced by pass 6 Test12= 2.14D-14 1.75D-09 XBig12= 1.79D-11 7.47D-07. 3 vectors produced by pass 7 Test12= 2.14D-14 1.75D-09 XBig12= 3.07D-14 3.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 364 with 57 vectors. Isotropic polarizability for W= 0.000000 112.97 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 -- -19.17595 -19.17112 -19.11697 -10.25802 -10.25700 Alpha occ. eigenvalues -- -10.25282 -10.23922 -10.19688 -10.19186 -10.18974 Alpha occ. eigenvalues -- -10.18831 -1.09828 -1.07538 -1.04653 -0.87651 Alpha occ. eigenvalues -- -0.78832 -0.76923 -0.72633 -0.65300 -0.64987 Alpha occ. eigenvalues -- -0.59110 -0.55615 -0.53649 -0.52547 -0.49176 Alpha occ. eigenvalues -- -0.48612 -0.46557 -0.45188 -0.43695 -0.43529 Alpha occ. eigenvalues -- -0.42158 -0.40318 -0.39236 -0.38522 -0.36708 Alpha occ. eigenvalues -- -0.35190 -0.33730 -0.26706 -0.26215 -0.23290 Alpha virt. eigenvalues -- -0.06770 -0.02508 -0.01328 -0.00314 0.01436 Alpha virt. eigenvalues -- 0.02466 0.02692 0.02926 0.04027 0.04812 Alpha virt. eigenvalues -- 0.05439 0.06020 0.06233 0.07749 0.08131 Alpha virt. eigenvalues -- 0.09250 0.09712 0.10140 0.11602 0.11656 Alpha virt. eigenvalues -- 0.12696 0.13155 0.13745 0.14253 0.14418 Alpha virt. eigenvalues -- 0.14802 0.15737 0.16250 0.16708 0.17065 Alpha virt. eigenvalues -- 0.17239 0.18037 0.19021 0.20007 0.20174 Alpha virt. eigenvalues -- 0.20624 0.20907 0.21610 0.21942 0.22379 Alpha virt. eigenvalues -- 0.23265 0.24246 0.25127 0.25742 0.26578 Alpha virt. eigenvalues -- 0.27156 0.28088 0.28212 0.28942 0.29075 Alpha virt. eigenvalues -- 0.30202 0.31314 0.32012 0.32698 0.32838 Alpha virt. eigenvalues -- 0.33081 0.33996 0.34906 0.37033 0.38474 Alpha virt. eigenvalues -- 0.39709 0.40603 0.41007 0.41620 0.45590 Alpha virt. eigenvalues -- 0.46879 0.47966 0.48481 0.49701 0.50464 Alpha virt. eigenvalues -- 0.50951 0.51398 0.52698 0.52702 0.53750 Alpha virt. eigenvalues -- 0.54635 0.55825 0.56070 0.57174 0.58557 Alpha virt. eigenvalues -- 0.58939 0.59523 0.59647 0.61632 0.63894 Alpha virt. eigenvalues -- 0.64403 0.64657 0.65018 0.67039 0.68440 Alpha virt. eigenvalues -- 0.69150 0.69996 0.70191 0.72031 0.73611 Alpha virt. eigenvalues -- 0.75140 0.75293 0.77499 0.77988 0.78338 Alpha virt. eigenvalues -- 0.79698 0.80319 0.81350 0.82482 0.84403 Alpha virt. eigenvalues -- 0.84775 0.85951 0.88017 0.88452 0.92341 Alpha virt. eigenvalues -- 0.93634 0.95678 0.95747 0.97023 0.98743 Alpha virt. eigenvalues -- 1.00199 1.00433 1.05367 1.06353 1.07393 Alpha virt. eigenvalues -- 1.08195 1.08345 1.09478 1.11404 1.14263 Alpha virt. eigenvalues -- 1.14760 1.15370 1.16347 1.17389 1.17690 Alpha virt. eigenvalues -- 1.20560 1.21048 1.23714 1.24333 1.24420 Alpha virt. eigenvalues -- 1.27343 1.29218 1.32904 1.33475 1.34087 Alpha virt. eigenvalues -- 1.35024 1.36294 1.38621 1.39787 1.42125 Alpha virt. eigenvalues -- 1.42498 1.44486 1.46892 1.50740 1.55829 Alpha virt. eigenvalues -- 1.56148 1.56466 1.57176 1.62927 1.65707 Alpha virt. eigenvalues -- 1.67118 1.67153 1.70552 1.71021 1.73281 Alpha virt. eigenvalues -- 1.74202 1.76606 1.78517 1.78566 1.82388 Alpha virt. eigenvalues -- 1.83964 1.85524 1.89074 1.90420 1.94599 Alpha virt. eigenvalues -- 1.97446 1.99420 2.00463 2.08150 2.08183 Alpha virt. eigenvalues -- 2.10462 2.11391 2.15031 2.17726 2.20085 Alpha virt. eigenvalues -- 2.22954 2.24995 2.27888 2.32736 2.35320 Alpha virt. eigenvalues -- 2.36719 2.37837 2.40026 2.49784 2.52660 Alpha virt. eigenvalues -- 2.54882 2.58030 2.59903 2.61176 2.63561 Alpha virt. eigenvalues -- 2.64736 2.66957 2.70497 2.71491 2.72869 Alpha virt. eigenvalues -- 2.74918 2.78202 2.80990 2.83896 2.86740 Alpha virt. eigenvalues -- 2.88449 2.89353 2.90107 2.91868 2.96930 Alpha virt. eigenvalues -- 3.02128 3.06839 3.07648 3.08327 3.09709 Alpha virt. eigenvalues -- 3.11068 3.15005 3.16960 3.18244 3.24134 Alpha virt. eigenvalues -- 3.25834 3.26652 3.30401 3.31084 3.31431 Alpha virt. eigenvalues -- 3.33509 3.34678 3.35322 3.38877 3.38998 Alpha virt. eigenvalues -- 3.42617 3.43926 3.45943 3.46837 3.49256 Alpha virt. eigenvalues -- 3.52070 3.54723 3.55617 3.56915 3.60224 Alpha virt. eigenvalues -- 3.60303 3.60532 3.61931 3.62511 3.64935 Alpha virt. eigenvalues -- 3.68745 3.70144 3.73617 3.75221 3.77246 Alpha virt. eigenvalues -- 3.83959 3.85863 3.91743 3.94752 3.95618 Alpha virt. eigenvalues -- 3.98501 4.00135 4.01013 4.08753 4.11360 Alpha virt. eigenvalues -- 4.12844 4.15683 4.18606 4.25778 4.45613 Alpha virt. eigenvalues -- 4.47617 4.67509 4.76353 4.88305 4.98348 Alpha virt. eigenvalues -- 5.04505 5.04689 5.23808 5.27015 5.41369 Alpha virt. eigenvalues -- 5.66701 5.86226 6.01869 6.05394 6.79693 Alpha virt. eigenvalues -- 6.82985 6.86665 6.91142 6.98807 7.01978 Alpha virt. eigenvalues -- 7.02435 7.04007 7.07420 7.22238 7.25499 Alpha virt. eigenvalues -- 7.28176 7.34098 7.47709 7.53607 23.71279 Alpha virt. eigenvalues -- 23.96309 23.99189 24.02719 24.08224 24.13684 Alpha virt. eigenvalues -- 24.17785 24.21493 49.98095 50.00310 50.05426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869547 0.187682 -0.075690 0.143553 0.032042 -0.017430 2 O 0.187682 8.417726 0.378923 -0.675629 0.049143 -0.031753 3 C -0.075690 0.378923 10.396015 -3.457926 -0.198880 -1.759436 4 C 0.143553 -0.675629 -3.457926 13.574035 -1.051791 0.320022 5 C 0.032042 0.049143 -0.198880 -1.051791 8.975010 -0.477028 6 C -0.017430 -0.031753 -1.759436 0.320022 -0.477028 7.306679 7 C -0.084342 0.058646 -0.154077 -1.310049 -0.908092 0.691805 8 C -0.151283 0.175421 0.641742 -1.618721 -0.687420 -0.055983 9 H -0.003368 -0.009191 -0.159712 -0.017486 -0.014136 0.058564 10 H 0.000972 -0.000361 0.022316 -0.036719 0.075407 -0.003155 11 C -0.003820 -0.004544 -0.009792 -0.135239 0.049858 -0.454201 12 O 0.000219 -0.000017 -0.020300 0.033782 0.013767 0.117812 13 H 0.000052 -0.000052 0.014416 0.110355 0.160489 -0.251727 14 H 0.000241 -0.000755 -0.011439 -0.087235 0.450571 -0.019187 15 O 0.002059 0.041410 -0.300755 0.284784 0.073699 0.002839 16 H 0.000579 -0.006764 0.221130 -0.106818 -0.053736 -0.066181 17 H 0.409191 -0.060314 0.014961 0.031469 0.001309 0.000634 18 H 0.409187 -0.029197 -0.031677 -0.007927 -0.000534 -0.000432 19 H 0.409187 -0.029197 -0.031677 -0.007927 -0.000534 -0.000432 7 8 9 10 11 12 1 C -0.084342 -0.151283 -0.003368 0.000972 -0.003820 0.000219 2 O 0.058646 0.175421 -0.009191 -0.000361 -0.004544 -0.000017 3 C -0.154077 0.641742 -0.159712 0.022316 -0.009792 -0.020300 4 C -1.310049 -1.618721 -0.017486 -0.036719 -0.135239 0.033782 5 C -0.908092 -0.687420 -0.014136 0.075407 0.049858 0.013767 6 C 0.691805 -0.055983 0.058564 -0.003155 -0.454201 0.117812 7 C 11.450152 -3.513303 -0.030049 0.384664 0.322740 -0.321346 8 C -3.513303 10.669026 0.508315 -0.077869 -0.115828 0.133352 9 H -0.030049 0.508315 0.575662 -0.005125 0.004518 0.000099 10 H 0.384664 -0.077869 -0.005125 0.539040 -0.024971 0.007629 11 C 0.322740 -0.115828 0.004518 -0.024971 5.471757 0.370090 12 O -0.321346 0.133352 0.000099 0.007629 0.370090 8.145415 13 H -0.132351 0.016277 0.000033 0.000375 0.404760 -0.069724 14 H -0.000134 -0.007636 0.000104 -0.000430 0.000654 0.000038 15 O 0.005470 0.015454 -0.000206 0.000217 -0.002211 -0.000077 16 H -0.003956 0.009869 0.000061 -0.000010 -0.000056 -0.000006 17 H -0.006891 -0.023941 0.000237 -0.000001 0.000034 0.000000 18 H 0.021426 0.012497 -0.001175 0.000040 -0.000006 0.000001 19 H 0.021426 0.012497 -0.001175 0.000040 -0.000006 0.000001 13 14 15 16 17 18 1 C 0.000052 0.000241 0.002059 0.000579 0.409191 0.409187 2 O -0.000052 -0.000755 0.041410 -0.006764 -0.060314 -0.029197 3 C 0.014416 -0.011439 -0.300755 0.221130 0.014961 -0.031677 4 C 0.110355 -0.087235 0.284784 -0.106818 0.031469 -0.007927 5 C 0.160489 0.450571 0.073699 -0.053736 0.001309 -0.000534 6 C -0.251727 -0.019187 0.002839 -0.066181 0.000634 -0.000432 7 C -0.132351 -0.000134 0.005470 -0.003956 -0.006891 0.021426 8 C 0.016277 -0.007636 0.015454 0.009869 -0.023941 0.012497 9 H 0.000033 0.000104 -0.000206 0.000061 0.000237 -0.001175 10 H 0.000375 -0.000430 0.000217 -0.000010 -0.000001 0.000040 11 C 0.404760 0.000654 -0.002211 -0.000056 0.000034 -0.000006 12 O -0.069724 0.000038 -0.000077 -0.000006 0.000000 0.000001 13 H 0.662754 0.010828 -0.000273 0.000164 0.000000 0.000000 14 H 0.010828 0.588322 -0.013973 0.012517 -0.000001 -0.000003 15 O -0.000273 -0.013973 8.122070 0.211990 -0.000420 0.000227 16 H 0.000164 0.012517 0.211990 0.507328 -0.000029 -0.000005 17 H 0.000000 -0.000001 -0.000420 -0.000029 0.542693 -0.027145 18 H 0.000000 -0.000003 0.000227 -0.000005 -0.027145 0.564009 19 H 0.000000 -0.000003 0.000227 -0.000005 -0.027145 -0.050183 19 1 C 0.409187 2 O -0.029197 3 C -0.031677 4 C -0.007927 5 C -0.000534 6 C -0.000432 7 C 0.021426 8 C 0.012497 9 H -0.001175 10 H 0.000040 11 C -0.000006 12 O 0.000001 13 H 0.000000 14 H -0.000003 15 O 0.000227 16 H -0.000005 17 H -0.027145 18 H -0.050183 19 H 0.564009 Mulliken charges: 1 1 C -0.128578 2 O -0.461176 3 C 0.521857 4 C 0.015466 5 C -0.489145 6 C 0.638592 7 C -0.491738 8 C 0.057533 9 H 0.094029 10 H 0.117940 11 C 0.126263 12 O -0.410734 13 H 0.073623 14 H 0.077519 15 O -0.442532 16 H 0.273926 17 H 0.145359 18 H 0.140898 19 H 0.140898 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298578 2 O -0.461176 3 C 0.521857 4 C 0.015466 5 C -0.411626 6 C 0.638592 7 C -0.373798 8 C 0.151562 11 C 0.199885 12 O -0.410734 15 O -0.168606 APT charges: 1 1 C 0.535574 2 O -0.959755 3 C 0.663306 4 C 0.354482 5 C 0.033658 6 C -0.437517 7 C 0.050464 8 C -0.172548 9 H 0.053402 10 H 0.072324 11 C 1.071761 12 O -0.797496 13 H -0.071017 14 H 0.039140 15 O -0.663060 16 H 0.280370 17 H 0.005359 18 H -0.029224 19 H -0.029224 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.482485 2 O -0.959755 3 C 0.663306 4 C 0.354482 5 C 0.072798 6 C -0.437517 7 C 0.122787 8 C -0.119146 11 C 1.000744 12 O -0.797496 15 O -0.382690 Electronic spatial extent (au): = 2007.6385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2677 Y= 3.1925 Z= 0.0000 Tot= 3.4350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2359 YY= -73.1053 ZZ= -66.1677 XY= 16.5387 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9337 YY= -7.9357 ZZ= -0.9980 XY= 16.5387 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.0243 YYY= 96.7612 ZZZ= 0.0000 XYY= -14.0127 XXY= 5.8112 XXZ= 0.0000 XZZ= -1.3553 YZZ= 2.6804 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -507.3296 YYYY= -2024.6239 ZZZZ= -77.3436 XXXY= 70.8721 XXXZ= -0.0000 YYYX= 228.9830 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -454.0581 XXZZ= -123.3614 YYZZ= -324.9172 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 15.7864 N-N= 5.796995510728D+02 E-N=-2.411158220048D+03 KE= 5.334451477345D+02 Symmetry A' KE= 5.118606436905D+02 Symmetry A" KE= 2.158450404391D+01 Exact polarizability: 114.755 -2.026 162.696 0.000 -0.000 61.447 Approx polarizability: 191.544 -14.473 246.987 0.000 -0.000 95.858 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 --- -6.1502 -3.0699 -2.0197 0.0005 0.0007 0.0010 Low frequencies --- 76.1700 109.3335 154.3283 Diagonal vibrational polarizability: 12.0435806 31.2934064 68.9848856 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 -- 76.1694 109.3333 154.3282 Red. masses -- 3.8718 4.8632 3.5222 Frc consts -- 0.0132 0.0343 0.0494 IR Inten -- 0.3518 12.1950 0.1688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.29 -0.00 0.00 -0.16 -0.00 0.00 -0.03 2 8 0.00 0.00 -0.04 -0.00 -0.00 0.26 -0.00 -0.00 0.26 3 6 -0.00 0.00 -0.11 0.00 -0.00 0.08 0.00 0.00 0.04 4 6 -0.00 0.00 -0.05 0.00 -0.00 -0.02 0.00 -0.00 -0.04 5 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.20 0.00 -0.00 0.07 6 6 -0.00 0.00 -0.07 0.00 -0.00 -0.19 0.00 0.00 0.05 7 6 -0.00 0.00 -0.20 0.00 -0.00 -0.10 0.00 0.00 -0.11 8 6 -0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 -0.09 9 1 -0.00 0.00 -0.32 0.00 0.00 0.07 0.00 0.00 -0.14 10 1 -0.00 0.00 -0.26 0.00 -0.00 -0.09 0.00 0.00 -0.20 11 6 0.00 0.00 0.09 -0.00 -0.00 -0.13 -0.00 0.00 0.18 12 8 0.00 0.00 0.19 -0.00 -0.00 0.29 -0.00 -0.00 -0.09 13 1 0.00 -0.00 0.13 -0.00 0.00 -0.46 -0.00 0.00 0.56 14 1 -0.00 -0.00 0.07 0.00 -0.00 -0.29 0.00 -0.00 0.13 15 8 -0.00 -0.00 0.03 0.00 0.00 0.08 0.00 -0.00 -0.21 16 1 -0.00 -0.00 0.09 0.00 0.00 0.05 0.00 -0.00 -0.21 17 1 0.00 -0.00 0.49 -0.00 0.00 -0.14 -0.00 0.00 0.20 18 1 -0.11 -0.22 0.32 0.27 0.09 -0.33 0.30 -0.09 -0.26 19 1 0.11 0.22 0.32 -0.27 -0.09 -0.33 -0.30 0.09 -0.26 4 5 6 A' A" A' Frequencies -- 170.2260 235.4661 243.0642 Red. masses -- 5.5034 1.1433 4.3958 Frc consts -- 0.0940 0.0373 0.1530 IR Inten -- 7.0900 0.0799 5.3190 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.21 -0.00 0.00 -0.00 -0.00 -0.22 0.14 0.00 2 8 0.07 -0.01 0.00 -0.00 0.00 -0.04 -0.03 -0.10 -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 0.05 -0.00 0.00 5 6 -0.15 -0.00 0.00 0.00 0.00 0.01 -0.09 -0.01 0.00 6 6 -0.15 -0.01 0.00 0.00 0.00 0.05 -0.11 -0.06 0.00 7 6 -0.14 -0.04 -0.00 0.00 0.00 0.07 -0.07 -0.13 0.00 8 6 -0.10 -0.06 -0.00 -0.00 0.00 -0.00 0.06 -0.11 -0.00 9 1 -0.08 -0.09 -0.00 -0.00 0.00 -0.05 0.10 -0.16 -0.00 10 1 -0.16 -0.08 -0.00 0.00 0.00 0.09 -0.11 -0.22 0.00 11 6 0.09 0.00 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 0.10 0.08 0.00 13 1 0.21 -0.24 0.00 -0.00 0.00 -0.21 0.07 -0.19 -0.00 14 1 -0.16 0.02 -0.00 0.00 -0.00 -0.01 -0.13 0.06 0.00 15 8 -0.08 0.07 -0.00 -0.00 -0.00 0.00 0.19 0.23 -0.00 16 1 -0.11 0.10 -0.00 -0.00 -0.00 0.09 0.06 0.39 0.00 17 1 0.40 -0.15 0.00 0.00 -0.00 0.57 -0.45 0.06 0.00 18 1 0.19 -0.32 -0.00 0.27 -0.39 -0.27 -0.18 0.28 0.00 19 1 0.19 -0.32 0.00 -0.27 0.39 -0.27 -0.18 0.28 -0.00 7 8 9 A" A" A' Frequencies -- 256.1568 281.0260 348.5834 Red. masses -- 2.4977 1.1862 4.4297 Frc consts -- 0.0966 0.0552 0.3171 IR Inten -- 22.3260 72.7431 2.6106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 0.00 0.01 0.08 0.32 0.00 2 8 0.00 0.00 -0.01 0.00 0.00 0.03 0.17 0.12 0.00 3 6 -0.00 0.00 0.06 -0.00 0.00 -0.01 0.04 0.08 -0.00 4 6 -0.00 0.00 0.11 -0.00 0.00 0.00 0.01 0.04 -0.00 5 6 0.00 0.00 0.23 0.00 0.00 0.02 -0.03 0.01 -0.00 6 6 0.00 0.00 0.07 0.00 0.00 0.04 -0.10 -0.10 0.00 7 6 0.00 0.00 -0.07 -0.00 0.00 0.01 -0.11 -0.09 0.00 8 6 -0.00 0.00 -0.04 -0.00 0.00 -0.03 -0.04 -0.08 -0.00 9 1 -0.00 0.00 -0.17 -0.00 0.00 -0.04 0.01 -0.14 -0.00 10 1 0.00 0.00 -0.25 0.00 0.00 -0.00 -0.11 -0.11 0.00 11 6 -0.00 0.00 -0.18 -0.00 -0.00 -0.04 -0.01 -0.12 -0.00 12 8 -0.00 -0.00 0.07 -0.00 -0.00 0.01 0.07 -0.01 -0.00 13 1 -0.00 0.00 -0.64 -0.00 0.00 -0.16 0.04 -0.23 -0.00 14 1 0.00 -0.00 0.29 0.00 0.00 -0.02 -0.10 0.11 -0.00 15 8 -0.00 -0.00 -0.12 -0.00 -0.00 -0.09 -0.12 -0.18 0.00 16 1 -0.00 -0.00 -0.50 -0.00 -0.00 0.96 0.02 -0.34 -0.00 17 1 0.00 0.00 -0.11 0.00 0.00 -0.10 -0.13 0.25 0.00 18 1 -0.06 0.07 0.06 -0.04 0.07 0.05 0.11 0.44 0.00 19 1 0.06 -0.07 0.06 0.04 -0.07 0.05 0.11 0.44 -0.00 10 11 12 A" A' A" Frequencies -- 354.7215 382.4635 467.7106 Red. masses -- 3.9704 7.8636 3.1046 Frc consts -- 0.2943 0.6777 0.4001 IR Inten -- 12.9705 0.6775 1.9066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.07 -0.01 0.00 -0.00 0.00 -0.00 2 8 0.00 0.00 -0.16 0.07 -0.17 -0.00 -0.00 -0.00 -0.07 3 6 0.00 0.00 0.19 0.12 -0.14 0.00 0.00 -0.00 0.23 4 6 0.00 0.00 0.14 0.06 -0.04 0.00 0.00 -0.00 0.25 5 6 -0.00 0.00 0.05 0.01 0.03 0.00 0.00 -0.00 -0.19 6 6 -0.00 -0.00 -0.23 -0.03 0.13 -0.00 -0.00 0.00 0.07 7 6 -0.00 -0.00 -0.20 0.09 -0.08 -0.00 0.00 -0.00 0.05 8 6 -0.00 -0.00 0.25 0.17 -0.10 0.00 0.00 -0.00 -0.16 9 1 0.00 -0.00 0.38 0.15 -0.07 0.00 0.00 -0.00 -0.57 10 1 -0.00 -0.00 -0.36 -0.00 -0.24 -0.00 0.00 -0.00 0.01 11 6 -0.00 -0.00 0.04 -0.20 0.27 0.00 -0.00 0.00 0.04 12 8 0.00 -0.00 0.02 -0.13 0.41 0.00 -0.00 0.00 -0.02 13 1 0.00 -0.00 0.41 -0.19 0.24 0.00 -0.00 0.00 0.05 14 1 -0.00 0.00 0.09 0.03 -0.01 0.00 0.00 0.00 -0.68 15 8 -0.00 -0.00 -0.09 -0.04 -0.26 -0.00 0.00 -0.00 -0.05 16 1 0.00 -0.00 0.35 0.11 -0.45 0.00 0.00 0.00 -0.09 17 1 -0.00 0.00 0.26 -0.24 -0.07 0.00 -0.00 0.00 -0.00 18 1 0.05 -0.21 -0.09 -0.04 0.10 0.00 -0.05 -0.03 0.02 19 1 -0.05 0.21 -0.09 -0.04 0.10 -0.00 0.05 0.03 0.02 13 14 15 A' A' A" Frequencies -- 504.3732 591.4720 594.8900 Red. masses -- 5.6580 5.6109 3.8989 Frc consts -- 0.8480 1.1565 0.8130 IR Inten -- 14.7905 21.8645 5.6978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.00 -0.12 -0.12 0.00 0.00 0.00 -0.01 2 8 -0.21 0.18 0.00 -0.14 0.04 -0.00 0.00 -0.00 -0.04 3 6 0.06 0.16 -0.00 0.09 0.07 0.00 -0.00 -0.00 0.13 4 6 0.24 -0.03 -0.00 0.03 0.28 -0.00 -0.00 -0.00 -0.22 5 6 -0.01 -0.02 -0.00 0.16 0.29 -0.00 -0.00 -0.00 -0.12 6 6 -0.13 -0.07 0.00 0.01 -0.04 0.00 -0.00 0.00 0.34 7 6 -0.18 0.03 -0.00 0.11 -0.20 -0.00 -0.00 0.00 -0.21 8 6 0.02 0.08 -0.00 0.10 -0.16 0.00 -0.00 0.00 0.14 9 1 0.14 -0.13 -0.00 0.16 -0.24 -0.00 -0.00 0.00 -0.04 10 1 -0.19 0.02 -0.00 0.08 -0.25 -0.00 -0.00 0.00 -0.76 11 6 -0.09 -0.07 -0.00 -0.02 -0.11 0.00 0.00 0.00 0.03 12 8 -0.00 0.07 -0.00 0.06 -0.02 -0.00 -0.00 0.00 -0.01 13 1 -0.04 -0.17 -0.00 0.02 -0.19 -0.00 -0.00 0.00 -0.32 14 1 -0.14 0.19 0.00 0.09 0.40 -0.00 -0.00 -0.00 -0.23 15 8 0.26 -0.18 0.00 -0.20 0.03 0.00 0.00 -0.00 0.07 16 1 0.32 -0.25 0.00 0.04 -0.26 0.00 -0.00 0.00 0.03 17 1 0.34 0.03 -0.00 0.11 -0.04 -0.00 -0.00 0.00 0.02 18 1 -0.07 -0.31 -0.01 -0.14 -0.25 -0.01 -0.01 -0.02 -0.01 19 1 -0.07 -0.31 0.01 -0.14 -0.25 0.01 0.01 0.02 -0.01 16 17 18 A' A" A' Frequencies -- 643.6876 736.0139 770.1435 Red. masses -- 6.2823 3.5373 4.4802 Frc consts -- 1.5336 1.1290 1.5656 IR Inten -- 16.2989 0.6840 2.8724 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 0.09 -0.00 2 8 0.07 -0.15 -0.00 -0.00 0.00 -0.04 -0.16 0.20 0.00 3 6 0.18 -0.03 -0.00 0.00 -0.00 0.31 0.07 0.00 -0.00 4 6 0.03 0.08 0.00 -0.00 -0.00 -0.28 -0.08 -0.10 0.00 5 6 -0.24 0.11 -0.00 -0.00 -0.00 0.06 -0.18 -0.17 -0.00 6 6 -0.17 0.15 0.00 0.00 0.00 -0.14 -0.01 0.06 0.00 7 6 -0.18 0.17 0.00 0.00 -0.00 0.14 0.11 -0.13 -0.00 8 6 0.26 0.17 -0.00 0.00 -0.00 -0.08 0.24 -0.07 0.00 9 1 0.32 0.07 -0.00 0.00 -0.00 -0.63 0.31 -0.17 0.00 10 1 -0.31 -0.07 0.00 -0.00 -0.00 0.00 -0.03 -0.41 0.00 11 6 0.18 0.04 0.00 0.00 0.00 -0.02 0.08 0.11 -0.00 12 8 0.04 -0.21 0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.00 13 1 0.15 0.08 0.00 -0.00 0.00 0.09 0.04 0.19 -0.00 14 1 -0.33 0.25 -0.00 -0.00 -0.00 0.59 -0.08 -0.34 -0.00 15 8 -0.09 -0.08 -0.00 -0.00 0.00 0.03 -0.08 0.04 0.00 16 1 0.10 -0.30 -0.00 -0.00 0.00 0.10 -0.17 0.14 -0.00 17 1 -0.17 -0.13 0.00 0.00 0.00 -0.01 0.38 0.20 -0.00 18 1 -0.05 -0.03 0.00 -0.02 -0.02 0.00 0.02 -0.12 -0.01 19 1 -0.05 -0.03 -0.00 0.02 0.02 0.00 0.02 -0.12 0.01 19 20 21 A' A" A" Frequencies -- 796.9675 825.8229 865.9264 Red. masses -- 5.7709 1.4780 1.4728 Frc consts -- 2.1596 0.5939 0.6507 IR Inten -- 48.3806 31.4852 21.3386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 -0.02 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 3 6 -0.07 0.00 0.00 0.00 0.00 0.12 -0.00 0.00 -0.01 4 6 0.04 0.05 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.09 5 6 -0.01 0.12 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.18 6 6 -0.02 0.14 0.00 0.00 -0.00 0.04 0.00 -0.00 0.04 7 6 -0.07 -0.16 -0.00 -0.00 0.00 -0.08 0.00 -0.00 -0.01 8 6 -0.26 -0.24 0.00 0.00 0.00 -0.13 0.00 -0.00 0.01 9 1 -0.26 -0.26 0.00 0.00 -0.00 0.77 0.00 -0.00 0.01 10 1 -0.11 -0.23 -0.00 0.00 0.00 0.59 0.00 0.00 0.07 11 6 0.26 0.32 0.00 -0.00 0.00 0.01 -0.00 0.00 0.03 12 8 -0.02 -0.13 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.15 0.54 -0.00 -0.00 0.00 -0.13 0.00 -0.00 -0.17 14 1 -0.03 0.17 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.96 15 8 0.15 -0.08 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.02 16 1 0.17 -0.10 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 17 1 -0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.00 -0.00 18 1 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 19 1 -0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 22 23 24 A" A' A" Frequencies -- 954.5835 970.3642 1022.2207 Red. masses -- 1.3272 3.6624 1.8002 Frc consts -- 0.7125 2.0318 1.1083 IR Inten -- 0.0005 16.1716 0.9605 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 0.01 -0.04 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 -0.01 -0.05 0.04 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.02 -0.22 0.11 -0.00 0.00 0.00 -0.03 6 6 -0.00 0.00 0.00 -0.06 0.12 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 -0.03 0.03 -0.00 0.00 0.00 0.01 9 1 -0.00 0.00 -0.58 -0.32 0.50 0.00 0.00 -0.00 -0.08 10 1 0.00 0.00 0.77 0.29 -0.06 -0.00 -0.00 -0.00 0.24 11 6 -0.00 -0.00 0.04 -0.06 -0.12 -0.00 0.00 0.00 -0.23 12 8 0.00 -0.00 -0.01 0.04 -0.02 0.00 0.00 -0.00 0.06 13 1 0.00 -0.00 -0.19 0.02 -0.29 0.00 0.00 0.00 0.92 14 1 -0.00 0.00 -0.07 -0.35 0.30 0.00 0.00 0.00 0.13 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 0.01 0.13 -0.08 -0.00 -0.00 0.00 0.00 17 1 -0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 -0.00 18 1 -0.01 -0.01 0.00 0.05 0.05 0.00 -0.00 -0.00 0.00 19 1 0.01 0.01 0.00 0.05 0.05 -0.00 0.00 0.00 0.00 25 26 27 A' A' A" Frequencies -- 1049.1832 1130.5158 1169.9524 Red. masses -- 8.0230 1.8985 1.2722 Frc consts -- 5.2034 1.4296 1.0260 IR Inten -- 50.8661 147.3486 0.9505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.38 -0.27 0.00 0.05 0.04 -0.00 -0.00 0.00 0.14 2 8 0.36 0.23 -0.00 -0.06 -0.06 0.00 -0.00 -0.00 -0.06 3 6 0.05 0.25 -0.00 0.06 0.02 0.00 0.00 -0.00 -0.00 4 6 0.04 0.02 0.00 0.11 0.03 -0.00 -0.00 -0.00 0.00 5 6 -0.20 -0.17 0.00 -0.11 -0.07 -0.00 -0.00 0.00 0.00 6 6 0.02 -0.02 0.00 0.02 -0.09 0.00 0.00 -0.00 -0.00 7 6 0.16 -0.07 -0.00 0.05 0.05 0.00 -0.00 0.00 -0.00 8 6 -0.08 -0.02 0.00 -0.06 -0.06 -0.00 -0.00 -0.00 0.00 9 1 -0.06 -0.04 -0.00 0.04 -0.22 0.00 0.00 -0.00 -0.02 10 1 0.26 0.09 0.00 0.38 0.66 -0.00 0.00 0.00 0.00 11 6 0.01 0.02 -0.00 0.02 0.04 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 0.03 0.00 -0.02 0.11 -0.00 -0.00 -0.00 0.00 14 1 -0.18 -0.21 -0.00 -0.27 0.16 0.00 -0.00 0.00 -0.01 15 8 -0.02 0.00 0.00 -0.06 0.06 -0.00 0.00 -0.00 0.00 16 1 -0.00 -0.02 -0.00 0.26 -0.34 0.00 -0.00 0.00 -0.00 17 1 -0.20 -0.19 -0.00 0.02 0.02 0.00 0.00 0.00 -0.29 18 1 -0.26 -0.17 -0.03 0.02 -0.01 0.01 0.55 0.33 -0.17 19 1 -0.26 -0.17 0.03 0.02 -0.01 -0.01 -0.55 -0.33 -0.17 28 29 30 A' A' A' Frequencies -- 1183.3606 1186.4333 1211.4000 Red. masses -- 1.3388 1.6956 1.3416 Frc consts -- 1.1046 1.4062 1.1600 IR Inten -- 190.7008 64.1681 7.7875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.00 -0.05 0.05 -0.00 -0.07 0.10 -0.00 2 8 0.02 -0.00 0.00 0.03 0.01 0.00 0.04 -0.04 0.00 3 6 0.01 -0.00 0.00 0.02 -0.06 0.00 0.03 -0.05 0.00 4 6 -0.08 -0.05 -0.00 -0.06 0.04 -0.00 0.03 -0.01 -0.00 5 6 -0.00 0.07 -0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.00 6 6 0.03 -0.07 0.00 -0.02 0.15 -0.00 0.01 -0.04 -0.00 7 6 -0.00 0.01 0.00 -0.02 0.08 0.00 -0.02 -0.02 0.00 8 6 0.03 -0.00 -0.00 -0.01 -0.09 -0.00 -0.03 0.04 -0.00 9 1 0.17 -0.23 0.00 0.17 -0.41 0.00 -0.25 0.39 0.00 10 1 0.16 0.31 -0.00 0.12 0.37 -0.00 -0.10 -0.18 -0.00 11 6 0.01 0.02 0.00 -0.03 -0.07 0.00 0.01 0.02 0.00 12 8 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 13 1 -0.02 0.09 -0.00 0.03 -0.20 -0.00 -0.01 0.06 -0.00 14 1 -0.24 0.46 0.00 0.31 -0.48 0.00 -0.06 0.10 0.00 15 8 0.03 -0.07 0.00 0.04 -0.02 -0.00 -0.02 0.03 0.00 16 1 -0.43 0.49 0.00 0.08 -0.06 0.00 0.11 -0.13 0.00 17 1 0.15 0.10 0.00 0.30 0.18 0.00 0.55 0.32 0.00 18 1 -0.04 -0.12 -0.03 -0.05 -0.19 -0.05 -0.08 -0.35 -0.08 19 1 -0.04 -0.12 0.03 -0.05 -0.19 0.05 -0.08 -0.35 0.08 31 32 33 A' A' A' Frequencies -- 1286.4249 1315.2040 1323.5387 Red. masses -- 3.8854 3.5316 1.5230 Frc consts -- 3.7884 3.5992 1.5719 IR Inten -- 118.9897 317.9662 10.9411 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.00 -0.03 -0.05 0.00 0.01 -0.03 0.00 2 8 -0.04 -0.20 -0.00 -0.01 0.11 -0.00 -0.03 0.03 -0.00 3 6 0.13 0.29 -0.00 0.07 -0.15 0.00 0.16 -0.03 -0.00 4 6 0.10 -0.07 0.00 0.23 -0.14 -0.00 -0.00 0.02 0.00 5 6 -0.07 0.00 -0.00 0.08 -0.05 0.00 -0.02 0.05 -0.00 6 6 0.06 0.15 -0.00 -0.03 0.21 0.00 -0.04 -0.04 0.00 7 6 0.05 -0.08 -0.00 -0.01 0.11 0.00 -0.05 -0.07 0.00 8 6 -0.16 0.07 -0.00 -0.06 -0.14 0.00 -0.02 0.01 0.00 9 1 0.04 -0.24 0.00 -0.25 0.13 -0.00 -0.33 0.51 -0.00 10 1 -0.10 -0.36 -0.00 -0.09 -0.02 0.00 0.21 0.41 0.00 11 6 -0.04 -0.06 0.00 -0.02 -0.06 -0.00 0.02 0.02 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 0.08 -0.25 0.00 0.03 -0.00 0.00 14 1 0.08 -0.22 -0.00 -0.26 0.51 -0.00 0.27 -0.40 -0.00 15 8 -0.05 -0.02 -0.00 -0.12 0.03 -0.00 -0.01 -0.03 -0.00 16 1 -0.41 0.42 0.00 -0.36 0.32 -0.00 -0.23 0.25 -0.00 17 1 -0.07 0.01 -0.00 0.06 -0.01 -0.00 -0.02 -0.04 -0.00 18 1 -0.06 -0.23 0.00 0.05 0.16 0.00 0.02 0.10 0.02 19 1 -0.06 -0.23 -0.00 0.05 0.16 -0.00 0.02 0.10 -0.02 34 35 36 A' A' A' Frequencies -- 1364.5307 1420.7282 1465.7381 Red. masses -- 3.9511 1.4818 2.7336 Frc consts -- 4.3345 1.7623 3.4601 IR Inten -- 119.9373 24.0704 51.9667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.01 -0.00 -0.02 -0.03 0.00 2 8 -0.02 0.08 -0.00 -0.01 -0.02 -0.00 -0.03 -0.02 -0.00 3 6 0.21 -0.10 -0.00 -0.02 0.02 -0.00 0.08 -0.01 -0.00 4 6 -0.13 -0.09 0.00 0.04 0.10 0.00 -0.05 0.23 0.00 5 6 -0.11 0.09 -0.00 -0.02 -0.05 -0.00 -0.06 -0.11 -0.00 6 6 0.32 0.06 -0.00 -0.03 -0.00 -0.00 0.14 -0.09 0.00 7 6 -0.12 -0.05 -0.00 0.02 0.07 0.00 -0.00 0.15 0.00 8 6 -0.11 0.06 0.00 0.02 -0.08 0.00 -0.03 -0.09 0.00 9 1 0.03 -0.19 -0.00 -0.10 0.10 -0.00 -0.12 0.03 -0.00 10 1 -0.19 -0.17 0.00 -0.08 -0.10 0.00 -0.30 -0.39 0.00 11 6 -0.05 -0.12 -0.00 -0.04 -0.07 -0.00 0.03 0.03 -0.00 12 8 0.04 0.03 0.00 0.07 -0.01 0.00 -0.07 0.03 0.00 13 1 -0.34 0.46 0.00 -0.48 0.78 0.00 0.30 -0.49 0.00 14 1 -0.16 0.15 -0.00 0.01 -0.11 0.00 -0.15 -0.01 -0.00 15 8 0.01 0.02 -0.00 0.00 -0.03 0.00 0.04 -0.06 -0.00 16 1 0.30 -0.34 -0.00 -0.17 0.19 -0.00 -0.19 0.22 -0.00 17 1 -0.03 -0.06 -0.00 0.01 0.01 0.00 0.24 0.07 0.00 18 1 0.05 0.16 0.01 -0.01 -0.02 0.01 0.09 0.20 -0.02 19 1 0.05 0.16 -0.01 -0.01 -0.02 -0.01 0.09 0.20 0.02 37 38 39 A' A" A' Frequencies -- 1478.1128 1495.7649 1502.9831 Red. masses -- 1.2390 1.0459 1.0565 Frc consts -- 1.5949 1.3786 1.4061 IR Inten -- 10.3658 9.6121 34.9796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.00 0.00 -0.00 -0.06 -0.03 0.04 -0.00 2 8 -0.01 -0.04 -0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.00 3 6 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 4 6 0.03 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 5 6 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 6 6 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 7 6 0.03 -0.04 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 8 6 -0.02 0.06 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.12 -0.15 -0.00 0.00 -0.00 -0.03 -0.03 0.04 -0.00 10 1 0.05 -0.00 0.00 0.00 0.00 0.00 -0.01 -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 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.05 0.10 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 14 1 0.06 -0.07 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 15 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.00 17 1 0.51 0.16 -0.00 0.00 0.00 0.72 -0.42 -0.12 0.00 18 1 0.38 0.36 -0.21 -0.01 0.48 0.07 0.43 -0.29 -0.36 19 1 0.38 0.36 0.21 0.01 -0.48 0.07 0.43 -0.29 0.36 40 41 42 A' A' A' Frequencies -- 1557.0158 1621.3209 1633.6873 Red. masses -- 2.8977 6.7356 5.7462 Frc consts -- 4.1389 10.4320 9.0358 IR Inten -- 67.6572 57.7562 197.5457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 -0.02 0.00 0.02 0.02 -0.00 2 8 -0.01 -0.07 -0.00 -0.04 0.00 -0.00 0.00 0.00 0.00 3 6 -0.03 0.20 0.00 0.36 0.04 -0.00 -0.02 -0.18 0.00 4 6 -0.13 -0.02 -0.00 -0.32 -0.03 0.00 0.04 0.31 -0.00 5 6 0.06 -0.11 -0.00 0.24 -0.16 -0.00 0.09 -0.29 0.00 6 6 0.06 0.15 0.00 -0.33 -0.00 -0.00 -0.01 0.19 -0.00 7 6 -0.12 -0.07 0.00 0.18 0.12 0.00 -0.07 -0.28 -0.00 8 6 0.14 -0.14 0.00 -0.18 0.04 0.00 -0.06 0.27 -0.00 9 1 -0.26 0.51 0.00 -0.04 -0.21 -0.00 0.27 -0.25 0.00 10 1 0.10 0.38 -0.00 -0.00 -0.24 0.00 0.25 0.30 -0.00 11 6 -0.01 -0.04 0.00 -0.04 0.05 0.00 0.06 -0.07 0.00 12 8 -0.00 0.00 0.00 0.06 -0.04 0.00 -0.04 0.03 0.00 13 1 -0.00 -0.06 0.00 -0.09 0.14 -0.00 -0.04 0.10 0.00 14 1 -0.24 0.36 -0.00 -0.14 0.44 -0.00 -0.28 0.29 0.00 15 8 0.03 0.01 -0.00 0.04 0.02 -0.00 0.01 -0.04 0.00 16 1 0.19 -0.18 0.00 0.25 -0.26 0.00 -0.18 0.20 -0.00 17 1 0.15 0.04 -0.00 -0.06 -0.04 0.00 -0.06 -0.00 -0.00 18 1 0.12 0.11 -0.07 0.03 0.02 -0.01 -0.08 -0.06 0.06 19 1 0.12 0.11 0.07 0.03 0.02 0.01 -0.08 -0.06 -0.06 43 44 45 A' A' A' Frequencies -- 1754.2057 2870.0420 3013.1212 Red. masses -- 9.8119 1.0821 1.0340 Frc consts -- 17.7895 5.2515 5.5308 IR Inten -- 327.8231 130.7708 51.1267 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 -0.00 0.00 2 8 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.03 0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.04 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.01 0.07 -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 0.07 -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 -0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 10 1 -0.00 -0.11 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.55 -0.42 -0.00 -0.07 -0.04 0.00 0.00 0.00 -0.00 12 8 -0.37 0.26 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.50 -0.00 0.89 0.46 -0.00 -0.00 -0.00 0.00 14 1 0.06 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 15 8 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 0.04 -0.04 -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 -0.11 0.29 0.00 18 1 -0.00 0.01 0.00 0.00 -0.00 0.00 0.36 -0.11 0.56 19 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.36 -0.11 -0.56 46 47 48 A" A' A' Frequencies -- 3073.8622 3137.0960 3138.5126 Red. masses -- 1.1067 1.0893 1.1000 Frc consts -- 6.1608 6.3162 6.3842 IR Inten -- 28.9070 12.0484 15.8639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.00 -0.00 0.00 0.04 -0.08 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 -0.07 -0.05 0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.02 0.02 -0.00 10 1 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 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 0.01 0.01 -0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.84 0.53 -0.00 -0.01 -0.00 -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 0.01 -0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.00 0.00 -0.02 -0.00 0.01 0.00 -0.33 0.89 0.00 18 1 0.39 -0.13 0.57 -0.00 0.00 -0.00 -0.10 0.02 -0.17 19 1 -0.39 0.13 0.57 -0.00 0.00 0.00 -0.10 0.02 0.17 49 50 51 A' A' A' Frequencies -- 3192.5145 3208.5138 3827.5059 Red. masses -- 1.0883 1.0925 1.0661 Frc consts -- 6.5351 6.6263 9.2017 IR Inten -- 0.4239 5.7522 69.0084 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 -0.07 0.04 0.00 -0.03 0.02 -0.00 0.00 -0.00 0.00 8 6 0.03 0.02 -0.00 -0.07 -0.04 0.00 -0.00 -0.00 -0.00 9 1 -0.38 -0.24 -0.00 0.75 0.47 0.00 0.00 0.00 -0.00 10 1 0.79 -0.41 -0.00 0.40 -0.21 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 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 15 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.04 0.00 16 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.78 0.63 0.00 17 1 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 18 1 -0.01 0.00 -0.01 0.01 -0.00 0.02 0.00 -0.00 0.00 19 1 -0.01 0.00 0.01 0.01 -0.00 -0.02 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 -- 772.889939 2639.602725 3400.985469 X -0.129909 0.991526 0.000000 Y 0.991526 0.129909 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) 0.11207 0.03281 0.02547 Rotational constants (GHZ): 2.33506 0.68372 0.53065 Zero-point vibrational energy 382607.5 (Joules/Mol) 91.44539 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.59 157.31 222.04 244.92 338.78 (Kelvin) 349.72 368.55 404.33 501.53 510.37 550.28 672.93 725.68 851.00 855.91 926.12 1058.96 1108.06 1146.66 1188.17 1245.87 1373.43 1396.14 1470.75 1509.54 1626.56 1683.30 1702.59 1707.01 1742.93 1850.88 1892.29 1904.28 1963.26 2044.11 2108.87 2126.67 2152.07 2162.46 2240.20 2332.72 2350.51 2523.91 4129.35 4335.21 4422.60 4513.58 4515.62 4593.32 4616.34 5506.93 Zero-point correction= 0.145728 (Hartree/Particle) Thermal correction to Energy= 0.155930 Thermal correction to Enthalpy= 0.156874 Thermal correction to Gibbs Free Energy= 0.110151 Sum of electronic and zero-point Energies= -535.338111 Sum of electronic and thermal Energies= -535.327908 Sum of electronic and thermal Enthalpies= -535.326964 Sum of electronic and thermal Free Energies= -535.373687 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.848 37.972 98.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.318 Vibrational 96.070 32.010 27.052 Vibration 1 0.599 1.965 3.987 Vibration 2 0.606 1.942 3.281 Vibration 3 0.620 1.898 2.618 Vibration 4 0.625 1.879 2.433 Vibration 5 0.655 1.787 1.837 Vibration 6 0.659 1.774 1.780 Vibration 7 0.666 1.752 1.688 Vibration 8 0.681 1.709 1.527 Vibration 9 0.726 1.578 1.173 Vibration 10 0.731 1.566 1.145 Vibration 11 0.752 1.508 1.029 Vibration 12 0.825 1.322 0.744 Vibration 13 0.860 1.240 0.647 Vibration 14 0.949 1.050 0.465 Vibration 15 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.215838D-50 -50.665872 -116.662481 Total V=0 0.231244D+17 16.364070 37.679664 Vib (Bot) 0.310620D-64 -64.507770 -148.534629 Vib (Bot) 1 0.270532D+01 0.432219 0.995221 Vib (Bot) 2 0.187354D+01 0.272663 0.627830 Vib (Bot) 3 0.131222D+01 0.118006 0.271718 Vib (Bot) 4 0.118378D+01 0.073273 0.168717 Vib (Bot) 5 0.834440D+00 -0.078605 -0.180994 Vib (Bot) 6 0.805570D+00 -0.093897 -0.216205 Vib (Bot) 7 0.759677D+00 -0.119371 -0.274862 Vib (Bot) 8 0.683771D+00 -0.165090 -0.380133 Vib (Bot) 9 0.529769D+00 -0.275913 -0.635314 Vib (Bot) 10 0.518523D+00 -0.285232 -0.656770 Vib (Bot) 11 0.471923D+00 -0.326129 -0.750940 Vib (Bot) 12 0.361332D+00 -0.442093 -1.017958 Vib (Bot) 13 0.324589D+00 -0.488667 -1.125197 Vib (Bot) 14 0.254666D+00 -0.594030 -1.367804 Vib (Bot) 15 0.252322D+00 -0.598045 -1.377050 Vib (V=0) 0.332791D+03 2.522172 5.807516 Vib (V=0) 1 0.325114D+01 0.512035 1.179005 Vib (V=0) 2 0.243911D+01 0.387232 0.891634 Vib (V=0) 3 0.190425D+01 0.279724 0.644087 Vib (V=0) 4 0.178505D+01 0.251650 0.579445 Vib (V=0) 5 0.147277D+01 0.168136 0.387148 Vib (V=0) 6 0.144813D+01 0.160806 0.370271 Vib (V=0) 7 0.140946D+01 0.149051 0.343203 Vib (V=0) 8 0.134708D+01 0.129393 0.297938 Vib (V=0) 9 0.122846D+01 0.089361 0.205762 Vib (V=0) 10 0.122032D+01 0.086475 0.199116 Vib (V=0) 11 0.118754D+01 0.074648 0.171884 Vib (V=0) 12 0.111690D+01 0.048013 0.110554 Vib (V=0) 13 0.109612D+01 0.039858 0.091776 Vib (V=0) 14 0.106112D+01 0.025764 0.059324 Vib (V=0) 15 0.106006D+01 0.025330 0.058325 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736923D+08 7.867422 18.115409 Rotational 0.942923D+06 5.974476 13.756740 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000026 0.000000000 -0.000032792 2 8 0.000011636 0.000000000 0.000052006 3 6 0.000011734 -0.000000000 -0.000025368 4 6 0.000025512 0.000000000 -0.000084584 5 6 -0.000000195 0.000000000 0.000031556 6 6 0.000031031 0.000000000 0.000043881 7 6 0.000006938 0.000000000 0.000064280 8 6 -0.000014309 0.000000000 -0.000032726 9 1 -0.000018655 0.000000000 -0.000008694 10 1 -0.000008248 0.000000000 -0.000019905 11 6 -0.000026484 -0.000000000 -0.000036084 12 8 -0.000000881 0.000000000 -0.000016316 13 1 0.000006524 0.000000000 0.000015473 14 1 0.000011534 -0.000000000 0.000003696 15 8 -0.000060013 -0.000000000 0.000052878 16 1 0.000004613 0.000000000 -0.000009874 17 1 0.000006798 -0.000000000 0.000000760 18 1 0.000006244 0.000000383 0.000000907 19 1 0.000006244 -0.000000383 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084584 RMS 0.000023721 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069127 RMS 0.000019683 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 --- 0.00379 0.00413 0.00659 0.01357 0.01459 Eigenvalues --- 0.01622 0.01798 0.01921 0.02181 0.02488 Eigenvalues --- 0.02600 0.02836 0.03013 0.07568 0.08592 Eigenvalues --- 0.08683 0.11045 0.11605 0.12117 0.12929 Eigenvalues --- 0.14004 0.16513 0.17357 0.17999 0.18308 Eigenvalues --- 0.18554 0.19091 0.19399 0.21636 0.22115 Eigenvalues --- 0.22484 0.28367 0.29574 0.30823 0.32720 Eigenvalues --- 0.32769 0.33300 0.34332 0.34916 0.35954 Eigenvalues --- 0.36116 0.37046 0.38702 0.39364 0.44215 Eigenvalues --- 0.44962 0.46064 0.50005 0.52805 0.53529 Eigenvalues --- 0.81953 Angle between quadratic step and forces= 27.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031587 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68894 0.00003 0.00000 0.00014 0.00014 2.68908 R2 2.05480 -0.00001 0.00000 -0.00003 -0.00003 2.05477 R3 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R4 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R5 2.55405 -0.00004 0.00000 -0.00005 -0.00005 2.55400 R6 2.66683 0.00001 0.00000 -0.00002 -0.00002 2.66681 R7 2.63981 -0.00004 0.00000 -0.00005 -0.00005 2.63976 R8 2.61124 0.00005 0.00000 0.00010 0.00010 2.61134 R9 2.57948 0.00007 0.00000 0.00020 0.00020 2.57968 R10 2.64805 0.00001 0.00000 0.00002 0.00002 2.64807 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.63182 -0.00000 0.00000 -0.00001 -0.00001 2.63181 R13 2.78105 -0.00004 0.00000 -0.00013 -0.00013 2.78093 R14 2.62182 0.00002 0.00000 0.00003 0.00003 2.62185 R15 2.04525 0.00000 0.00000 0.00000 0.00000 2.04526 R16 2.04244 0.00001 0.00000 0.00000 0.00000 2.04244 R17 2.28982 0.00000 0.00000 0.00002 0.00002 2.28984 R18 2.10009 0.00001 0.00000 0.00004 0.00004 2.10014 R19 1.82161 -0.00001 0.00000 -0.00002 -0.00002 1.82159 A1 1.84353 0.00001 0.00000 0.00002 0.00002 1.84355 A2 1.94146 -0.00000 0.00000 -0.00005 -0.00005 1.94141 A3 1.94146 -0.00000 0.00000 -0.00005 -0.00005 1.94141 A4 1.91080 0.00000 0.00000 0.00005 0.00005 1.91085 A5 1.91080 0.00000 0.00000 0.00005 0.00005 1.91085 A6 1.91439 -0.00000 0.00000 -0.00002 -0.00002 1.91437 A7 2.07047 -0.00007 0.00000 -0.00020 -0.00020 2.07028 A8 2.01834 0.00003 0.00000 0.00005 0.00005 2.01839 A9 2.18190 -0.00004 0.00000 -0.00006 -0.00006 2.18185 A10 2.08294 0.00001 0.00000 0.00000 0.00000 2.08295 A11 2.08477 0.00000 0.00000 0.00007 0.00007 2.08484 A12 2.04135 0.00003 0.00000 0.00008 0.00008 2.04143 A13 2.15707 -0.00003 0.00000 -0.00015 -0.00015 2.15692 A14 2.11338 -0.00002 0.00000 -0.00007 -0.00007 2.11331 A15 2.08450 0.00002 0.00000 0.00012 0.00012 2.08461 A16 2.08530 -0.00000 0.00000 -0.00004 -0.00004 2.08526 A17 2.08229 -0.00001 0.00000 -0.00005 -0.00005 2.08224 A18 2.08412 0.00006 0.00000 0.00032 0.00032 2.08444 A19 2.11678 -0.00005 0.00000 -0.00027 -0.00027 2.11651 A20 2.09672 0.00003 0.00000 0.00013 0.00013 2.09684 A21 2.07761 0.00001 0.00000 0.00010 0.00010 2.07772 A22 2.10886 -0.00003 0.00000 -0.00023 -0.00023 2.10863 A23 2.10627 -0.00001 0.00000 -0.00008 -0.00008 2.10619 A24 2.09197 -0.00001 0.00000 -0.00007 -0.00007 2.09190 A25 2.08495 0.00003 0.00000 0.00015 0.00015 2.08510 A26 2.18651 -0.00003 0.00000 -0.00014 -0.00014 2.18636 A27 1.99909 0.00002 0.00000 0.00018 0.00018 1.99926 A28 2.09759 0.00001 0.00000 -0.00003 -0.00003 2.09756 A29 1.90811 -0.00001 0.00000 -0.00011 -0.00011 1.90800 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06989 0.00001 0.00000 0.00005 0.00005 -1.06985 D3 1.06989 -0.00001 0.00000 -0.00005 -0.00005 1.06985 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001426 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-5.930664D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4229 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3515 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4112 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3969 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3818 -DE/DX = 0.0 ! ! R9 R(4,15) 1.365 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.4013 -DE/DX = 0.0 ! ! R11 R(5,14) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3927 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4717 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3874 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0823 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2117 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1113 -DE/DX = 0.0 ! ! R19 R(15,16) 0.964 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.6265 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.2375 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.2375 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.4805 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.4805 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.6865 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6293 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 115.6421 -DE/DX = 0.0 ! ! A9 A(2,3,8) 125.0139 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.3439 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4483 -DE/DX = 0.0 ! ! A12 A(3,4,15) 116.9607 -DE/DX = 0.0 ! ! A13 A(5,4,15) 123.591 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.088 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.433 -DE/DX = 0.0 ! ! A16 A(6,5,14) 119.479 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3065 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.4112 -DE/DX = 0.0001 ! ! A19 A(7,6,11) 121.2823 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.133 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.0384 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.8286 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.6802 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.8608 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.459 -DE/DX = 0.0 ! ! A26 A(6,11,12) 125.2777 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.5392 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.1831 -DE/DX = 0.0 ! ! A29 A(4,15,16) 109.3269 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.3005 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.3005 -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) 180.0 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) 0.0 -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 0.135145D+01 0.343504D+01 0.114581D+02 x -0.130914D+01 -0.332750D+01 -0.110993D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.335515D+00 -0.852794D+00 -0.284462D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.112966D+03 0.167398D+02 0.186255D+02 aniso 0.877957D+02 0.130100D+02 0.144756D+02 xx 0.148034D+03 0.219364D+02 0.244076D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.614465D+02 0.910543D+01 0.101312D+02 zx 0.221817D+02 0.328699D+01 0.365728D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.129416D+03 0.191775D+02 0.213379D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01364205 0.00000000 -0.02820243 8 -2.62638788 0.00000000 -0.66378687 6 -3.28557031 0.00000000 -3.13130830 6 -5.90615923 0.00000000 -3.62577228 6 -6.74608131 0.00000000 -6.09824644 6 -5.03868506 0.00000000 -8.12233679 6 -2.45385070 0.00000000 -7.62727144 6 -1.58770575 0.00000000 -5.15265633 1 0.42265438 0.00000000 -4.79208149 1 -1.14244912 0.00000000 -9.19675908 6 -6.00989713 0.00000000 -10.72828984 8 -4.72010460 0.00000000 -12.62030234 1 -8.10461725 0.00000000 -10.87841568 1 -8.76469109 0.00000000 -6.47856879 8 -7.48165561 0.00000000 -1.58333617 1 -9.21094847 0.00000000 -2.15588188 1 0.05642332 0.00000000 2.02539913 1 0.93233272 -1.68951549 -0.75002197 1 0.93233272 1.68951549 -0.75002197 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.135145D+01 0.343504D+01 0.114581D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.135145D+01 0.343504D+01 0.114581D+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 0.112966D+03 0.167398D+02 0.186255D+02 aniso 0.877957D+02 0.130100D+02 0.144756D+02 xx 0.119895D+03 0.177666D+02 0.197680D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.614465D+02 0.910543D+01 0.101312D+02 zx 0.149699D+02 0.221832D+01 0.246821D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.157556D+03 0.233474D+02 0.259775D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\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 4\\0,1\C,0.0126646198,0.,0.0106981599\O,- 0.0047789465,0.,1.4335179923\C,1.173496894,0.,2.0955931052\C,1.0826831 773,0.,3.5038936319\C,2.2397530972,0.,4.2592683664\C,3.5016319322,0.,3 .6499556212\C,3.5874401111,0.,2.2599042386\C,2.4327177628,0.,1.4908061 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IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 49 minutes 38.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 7.6 seconds. File lengths (MBytes): RWF= 196 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 16:41:08 2025.