Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672931/Gau-14833.inp" -scrdir="/scratch/webmo-13362/672931/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14834. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C8H8O3 UW-Bootcamp methyl salicylate ------------------------------------ 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 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 8 A10 9 D9 0 H 6 B12 7 A11 8 D10 0 O 5 B13 4 A12 9 D11 0 H 14 B14 5 A13 4 D12 0 O 3 B15 4 A14 5 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.44189 B2 1.3705 B3 1.47975 B4 1.41184 B5 1.39856 B6 1.38201 B7 1.3975 B8 1.4047 B9 1.08212 B10 1.08231 B11 1.0838 B12 1.08257 B13 1.3517 B14 0.97228 B15 1.206 B16 1.08803 B17 1.08803 B18 1.0869 A1 115.82953 A2 113.30106 A3 124.99005 A4 119.4025 A5 120.59501 A6 120.61605 A7 118.70551 A8 117.44472 A9 120.33488 A10 120.02819 A11 121.44156 A12 124.37187 A13 108.62482 A14 125.38288 A15 110.10036 A16 110.10036 A17 105.49504 D1 -180. D2 0. D3 180. D4 0. D5 0. D6 0. D7 -180. D8 -180. D9 -180. D10 -180. D11 -180. D12 0. D13 -180. D14 -60.56129 D15 60.56129 D16 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4419 estimate D2E/DX2 ! ! R2 R(1,17) 1.088 estimate D2E/DX2 ! ! R3 R(1,18) 1.088 estimate D2E/DX2 ! ! R4 R(1,19) 1.0869 estimate D2E/DX2 ! ! R5 R(2,3) 1.3705 estimate D2E/DX2 ! ! R6 R(3,4) 1.4797 estimate D2E/DX2 ! ! R7 R(3,16) 1.206 estimate D2E/DX2 ! ! R8 R(4,5) 1.4118 estimate D2E/DX2 ! ! R9 R(4,9) 1.4047 estimate D2E/DX2 ! ! R10 R(5,6) 1.3986 estimate D2E/DX2 ! ! R11 R(5,14) 1.3517 estimate D2E/DX2 ! ! R12 R(6,7) 1.382 estimate D2E/DX2 ! ! R13 R(6,13) 1.0826 estimate D2E/DX2 ! ! R14 R(7,8) 1.3975 estimate D2E/DX2 ! ! R15 R(7,12) 1.0838 estimate D2E/DX2 ! ! R16 R(8,9) 1.38 estimate D2E/DX2 ! ! R17 R(8,11) 1.0823 estimate D2E/DX2 ! ! R18 R(9,10) 1.0821 estimate D2E/DX2 ! ! R19 R(14,15) 0.9723 estimate D2E/DX2 ! ! A1 A(2,1,17) 110.1004 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.1004 estimate D2E/DX2 ! ! A3 A(2,1,19) 105.495 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.738 estimate D2E/DX2 ! ! A5 A(17,1,19) 110.669 estimate D2E/DX2 ! ! A6 A(18,1,19) 110.669 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.8295 estimate D2E/DX2 ! ! A8 A(2,3,4) 113.3011 estimate D2E/DX2 ! ! A9 A(2,3,16) 121.3161 estimate D2E/DX2 ! ! A10 A(4,3,16) 125.3829 estimate D2E/DX2 ! ! A11 A(3,4,5) 124.9901 estimate D2E/DX2 ! ! A12 A(3,4,9) 116.3044 estimate D2E/DX2 ! ! A13 A(5,4,9) 118.7055 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.4025 estimate D2E/DX2 ! ! A15 A(4,5,14) 124.3719 estimate D2E/DX2 ! ! A16 A(6,5,14) 116.2256 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.595 estimate D2E/DX2 ! ! A18 A(5,6,13) 117.9634 estimate D2E/DX2 ! ! A19 A(7,6,13) 121.4416 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.616 estimate D2E/DX2 ! ! A21 A(6,7,12) 119.3558 estimate D2E/DX2 ! ! A22 A(8,7,12) 120.0282 estimate D2E/DX2 ! ! A23 A(7,8,9) 119.1317 estimate D2E/DX2 ! ! A24 A(7,8,11) 120.5334 estimate D2E/DX2 ! ! A25 A(9,8,11) 120.3349 estimate D2E/DX2 ! ! A26 A(4,9,8) 121.5492 estimate D2E/DX2 ! ! A27 A(4,9,10) 117.4447 estimate D2E/DX2 ! ! A28 A(8,9,10) 121.0061 estimate D2E/DX2 ! ! A29 A(5,14,15) 108.6248 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -60.5613 estimate D2E/DX2 ! ! D2 D(18,1,2,3) 60.5613 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,16) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D8 D(16,3,4,5) 180.0 estimate D2E/DX2 ! ! D9 D(16,3,4,9) 0.0 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D11 D(3,4,5,14) 0.0 estimate D2E/DX2 ! ! D12 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D13 D(9,4,5,14) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,9,8) -180.0 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D17 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D20 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(14,5,6,13) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(6,5,14,15) 180.0 estimate D2E/DX2 ! ! D24 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D25 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D26 D(13,6,7,8) -180.0 estimate D2E/DX2 ! ! D27 D(13,6,7,12) 0.0 estimate D2E/DX2 ! ! D28 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D29 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D30 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D31 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D32 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D33 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D34 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D35 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 1.441889 3 6 0 1.233583 0.000000 2.039010 4 6 0 1.168303 0.000000 3.517316 5 6 0 -0.022943 0.000000 4.275101 6 6 0 0.051692 0.000000 5.671670 7 6 0 1.277150 0.000000 6.310580 8 6 0 2.464258 -0.000000 5.573163 9 6 0 2.398861 0.000000 4.194742 10 1 0 3.298903 0.000000 3.593980 11 1 0 3.423244 -0.000000 6.074905 12 1 0 1.311568 -0.000000 7.393835 13 1 0 -0.876036 0.000000 6.229601 14 8 0 -1.265652 0.000000 3.743334 15 1 0 -1.188663 0.000000 2.774111 16 8 0 2.246684 0.000000 1.384749 17 1 0 0.502187 0.889833 -0.373918 18 1 0 0.502187 -0.889833 -0.373918 19 1 0 -1.047391 0.000000 -0.290370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441889 0.000000 3 C 2.383126 1.370504 0.000000 4 C 3.706271 2.381666 1.479747 0.000000 5 C 4.275163 2.833306 2.564949 1.411845 0.000000 6 C 5.671905 4.230097 3.820089 2.426532 1.398561 7 C 6.438519 5.033415 4.271792 2.795383 2.415246 8 C 6.093662 4.810405 3.742299 2.430228 2.805554 9 C 4.832224 3.651401 2.450521 1.404699 2.423137 10 H 4.878468 3.938814 2.585243 2.131979 3.390957 11 H 6.973025 5.760507 4.591630 3.409695 3.887866 12 H 7.509262 6.094742 5.355393 3.879165 3.392259 13 H 6.290896 4.867199 4.691646 3.396440 2.132566 14 O 3.951509 2.626505 3.025045 2.444426 1.351703 15 H 3.018047 1.785423 2.531333 2.471364 1.900493 16 O 2.639151 2.247410 1.205999 2.389718 3.674962 17 H 1.088030 2.083542 2.673755 4.046878 4.762452 18 H 1.088030 2.083542 2.673755 4.046878 4.762452 19 H 1.086896 2.024289 3.260192 4.405425 4.678997 6 7 8 9 10 6 C 0.000000 7 C 1.382011 0.000000 8 C 2.414576 1.397501 0.000000 9 C 2.773178 2.394787 1.379972 0.000000 10 H 3.855020 3.386355 2.147975 1.082124 0.000000 11 H 3.395580 2.158995 1.082312 2.141116 2.484039 12 H 2.133809 1.083802 2.154887 3.378817 4.288170 13 H 1.082574 2.154708 3.404184 3.855593 4.937268 14 O 2.335353 3.613391 4.154576 3.692211 4.566998 15 H 3.151877 4.311246 4.602013 3.858564 4.561845 16 O 4.816190 5.020339 4.194062 2.814111 2.447012 17 H 6.127306 6.787848 6.325291 5.026115 4.935346 18 H 6.127306 6.787848 6.325291 5.026115 4.935346 19 H 6.062499 6.998287 6.834668 5.656224 5.829103 11 12 13 14 15 11 H 0.000000 12 H 2.489729 0.000000 13 H 4.302062 2.478114 0.000000 14 O 5.236599 4.468582 2.516610 0.000000 15 H 5.671413 5.252905 3.469604 0.972276 0.000000 16 O 4.835480 6.081411 5.764024 4.230772 3.705662 17 H 7.135244 7.860337 6.804246 4.568241 3.682508 18 H 7.135244 7.860337 6.804246 4.568241 3.682508 19 H 7.778387 8.038140 6.522222 4.039604 3.067735 16 17 18 19 16 O 0.000000 17 H 2.632106 0.000000 18 H 2.632106 1.779665 0.000000 19 H 3.695531 1.788847 1.788847 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 -3.432672 0.162331 0.000000 2 8 0 -2.017330 0.437737 0.000000 3 6 0 -1.195583 -0.659082 -0.000000 4 6 0 0.243038 -0.312641 -0.000000 5 6 0 0.759339 1.001413 0.000000 6 6 0 2.144451 1.194901 0.000000 7 6 0 3.005666 0.114039 -0.000000 8 6 0 2.508568 -1.192063 -0.000000 9 6 0 1.143033 -1.391153 -0.000000 10 1 0 0.725243 -2.389373 -0.000000 11 1 0 3.184242 -2.037559 -0.000000 12 1 0 4.075552 0.287160 -0.000000 13 1 0 2.514911 2.212116 0.000000 14 8 0 0.000000 2.119673 0.000000 15 1 0 -0.936674 1.858975 0.000000 16 8 0 -1.644293 -1.778498 -0.000000 17 1 0 -3.703787 -0.402030 -0.889833 18 1 0 -3.703787 -0.402030 0.889833 19 1 0 -3.917752 1.134977 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2707105 0.8289500 0.6095999 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 594.3882666497 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= 1.77D-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) = -535.524120934 A.U. after 14 cycles NFock= 14 Conv=0.88D-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 -- -19.19241 -19.15832 -19.12239 -10.31676 -10.25630 Alpha occ. eigenvalues -- -10.24053 -10.19844 -10.19106 -10.18830 -10.17993 Alpha occ. eigenvalues -- -10.17795 -1.12606 -1.07474 -1.03643 -0.87079 Alpha occ. eigenvalues -- -0.78946 -0.75813 -0.73963 -0.65356 -0.62057 Alpha occ. eigenvalues -- -0.60035 -0.56332 -0.53218 -0.50649 -0.50359 Alpha occ. eigenvalues -- -0.48287 -0.46829 -0.44776 -0.43872 -0.43538 Alpha occ. eigenvalues -- -0.41325 -0.40845 -0.38795 -0.37814 -0.35342 Alpha occ. eigenvalues -- -0.35105 -0.32908 -0.30031 -0.27272 -0.24150 Alpha virt. eigenvalues -- -0.06143 -0.01362 -0.00230 0.00735 0.01786 Alpha virt. eigenvalues -- 0.02730 0.03450 0.03931 0.03994 0.04920 Alpha virt. eigenvalues -- 0.05566 0.06009 0.06529 0.07748 0.08763 Alpha virt. eigenvalues -- 0.09733 0.09788 0.10589 0.11617 0.12558 Alpha virt. eigenvalues -- 0.13361 0.14037 0.14261 0.14488 0.14651 Alpha virt. eigenvalues -- 0.15240 0.15713 0.16128 0.16853 0.17849 Alpha virt. eigenvalues -- 0.18098 0.18690 0.19604 0.19639 0.20271 Alpha virt. eigenvalues -- 0.20616 0.21100 0.22066 0.22837 0.23430 Alpha virt. eigenvalues -- 0.23889 0.24069 0.24717 0.25340 0.26020 Alpha virt. eigenvalues -- 0.26570 0.27142 0.28665 0.28828 0.29230 Alpha virt. eigenvalues -- 0.30023 0.30188 0.31014 0.31523 0.32574 Alpha virt. eigenvalues -- 0.33548 0.35042 0.35442 0.36227 0.38061 Alpha virt. eigenvalues -- 0.38506 0.38852 0.41521 0.44546 0.46026 Alpha virt. eigenvalues -- 0.47548 0.49295 0.50044 0.50530 0.51107 Alpha virt. eigenvalues -- 0.51851 0.52327 0.52696 0.53731 0.53894 Alpha virt. eigenvalues -- 0.55221 0.56510 0.58050 0.58311 0.59281 Alpha virt. eigenvalues -- 0.60407 0.60711 0.60791 0.62269 0.63078 Alpha virt. eigenvalues -- 0.63934 0.64428 0.66143 0.66442 0.67516 Alpha virt. eigenvalues -- 0.70012 0.70541 0.71103 0.71652 0.72347 Alpha virt. eigenvalues -- 0.75003 0.75283 0.77954 0.77994 0.79220 Alpha virt. eigenvalues -- 0.80046 0.80334 0.81959 0.82826 0.83228 Alpha virt. eigenvalues -- 0.84675 0.85748 0.86119 0.89124 0.91183 Alpha virt. eigenvalues -- 0.92149 0.93262 0.97923 0.98944 1.01058 Alpha virt. eigenvalues -- 1.01369 1.02829 1.05529 1.06107 1.07696 Alpha virt. eigenvalues -- 1.09688 1.11364 1.11804 1.11842 1.13176 Alpha virt. eigenvalues -- 1.14629 1.16293 1.18251 1.18309 1.18722 Alpha virt. eigenvalues -- 1.22329 1.23534 1.24028 1.24862 1.25558 Alpha virt. eigenvalues -- 1.28816 1.32121 1.33157 1.33593 1.35035 Alpha virt. eigenvalues -- 1.35127 1.35953 1.37123 1.40265 1.41545 Alpha virt. eigenvalues -- 1.42562 1.46995 1.47688 1.50902 1.51849 Alpha virt. eigenvalues -- 1.56196 1.56710 1.56713 1.60807 1.62211 Alpha virt. eigenvalues -- 1.64341 1.65224 1.66432 1.67862 1.71194 Alpha virt. eigenvalues -- 1.72256 1.75989 1.79587 1.84780 1.85129 Alpha virt. eigenvalues -- 1.89001 1.90038 1.90431 1.92855 1.96581 Alpha virt. eigenvalues -- 1.97963 2.02987 2.07574 2.09356 2.09626 Alpha virt. eigenvalues -- 2.14482 2.17560 2.19209 2.20178 2.21328 Alpha virt. eigenvalues -- 2.24321 2.26333 2.29693 2.32269 2.35583 Alpha virt. eigenvalues -- 2.37591 2.39846 2.46169 2.49463 2.58447 Alpha virt. eigenvalues -- 2.61212 2.62825 2.63355 2.65388 2.66310 Alpha virt. eigenvalues -- 2.67590 2.70318 2.72011 2.73713 2.75793 Alpha virt. eigenvalues -- 2.77421 2.77997 2.80137 2.80816 2.83348 Alpha virt. eigenvalues -- 2.84586 2.88871 2.91345 2.94134 3.00320 Alpha virt. eigenvalues -- 3.04988 3.07501 3.07645 3.10302 3.11435 Alpha virt. eigenvalues -- 3.11448 3.14321 3.15729 3.20566 3.23559 Alpha virt. eigenvalues -- 3.23821 3.25125 3.27317 3.29099 3.29968 Alpha virt. eigenvalues -- 3.33494 3.35122 3.37562 3.39786 3.40957 Alpha virt. eigenvalues -- 3.42393 3.43425 3.45065 3.47933 3.49191 Alpha virt. eigenvalues -- 3.49620 3.56319 3.56942 3.58827 3.59139 Alpha virt. eigenvalues -- 3.59817 3.60637 3.62967 3.66193 3.68186 Alpha virt. eigenvalues -- 3.70524 3.72576 3.76566 3.77031 3.77728 Alpha virt. eigenvalues -- 3.82034 3.86552 3.87803 3.89439 3.94788 Alpha virt. eigenvalues -- 3.95275 3.96570 3.99540 4.05981 4.10407 Alpha virt. eigenvalues -- 4.14885 4.16931 4.21432 4.23336 4.43467 Alpha virt. eigenvalues -- 4.57016 4.63394 4.78320 4.85321 4.96763 Alpha virt. eigenvalues -- 5.01917 5.05792 5.26780 5.31821 5.46597 Alpha virt. eigenvalues -- 5.60818 5.77849 6.01058 6.11982 6.75895 Alpha virt. eigenvalues -- 6.83903 6.90530 6.91758 6.95508 6.98739 Alpha virt. eigenvalues -- 7.04872 7.05907 7.10353 7.22891 7.26867 Alpha virt. eigenvalues -- 7.31116 7.37864 7.46760 7.53590 23.69162 Alpha virt. eigenvalues -- 23.95897 23.98760 24.01471 24.08236 24.13592 Alpha virt. eigenvalues -- 24.16785 24.21199 49.98248 50.02199 50.09080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.834397 0.226971 0.023529 -0.120574 -0.114144 -0.020893 2 O 0.226971 8.611936 0.066038 -0.134047 0.044621 0.022934 3 C 0.023529 0.066038 6.859895 -1.954021 -0.058809 -0.133341 4 C -0.120574 -0.134047 -1.954021 10.310315 -2.106348 0.457386 5 C -0.114144 0.044621 -0.058809 -2.106348 11.691418 -2.067190 6 C -0.020893 0.022934 -0.133341 0.457386 -2.067190 7.284834 7 C -0.002785 0.014629 -0.001438 -0.742110 0.764278 0.062288 8 C 0.000970 -0.015431 -0.073877 0.093800 -0.443051 0.404150 9 C 0.055885 -0.064542 0.243363 -0.350964 -1.621726 -0.340604 10 H 0.000872 0.001199 0.018479 -0.095759 0.017032 -0.016662 11 H 0.000028 0.000040 0.007494 0.029257 -0.013630 0.026935 12 H 0.000009 -0.000003 0.001210 -0.000507 0.016844 -0.063508 13 H 0.000001 0.000220 0.004599 0.004486 -0.078993 0.486301 14 O 0.004149 0.002956 0.062077 -0.165826 0.490678 -0.334106 15 H 0.000808 0.019030 -0.000848 0.035515 -0.132065 0.102280 16 O -0.007654 -0.084349 0.375812 -0.080874 -0.143763 0.026715 17 H 0.420512 -0.041573 0.001829 0.001558 0.011977 -0.000624 18 H 0.420512 -0.041573 0.001829 0.001558 0.011977 -0.000624 19 H 0.391736 -0.050221 -0.002550 0.025370 -0.005967 0.001083 7 8 9 10 11 12 1 C -0.002785 0.000970 0.055885 0.000872 0.000028 0.000009 2 O 0.014629 -0.015431 -0.064542 0.001199 0.000040 -0.000003 3 C -0.001438 -0.073877 0.243363 0.018479 0.007494 0.001210 4 C -0.742110 0.093800 -0.350964 -0.095759 0.029257 -0.000507 5 C 0.764278 -0.443051 -1.621726 0.017032 -0.013630 0.016844 6 C 0.062288 0.404150 -0.340604 -0.016662 0.026935 -0.063508 7 C 5.308513 0.279035 0.148621 0.034456 -0.079889 0.424175 8 C 0.279035 5.899989 -0.303104 -0.086844 0.420604 -0.064027 9 C 0.148621 -0.303104 8.194282 0.464279 -0.050224 0.021721 10 H 0.034456 -0.086844 0.464279 0.537165 -0.005180 -0.000407 11 H -0.079889 0.420604 -0.050224 -0.005180 0.582950 -0.005041 12 H 0.424175 -0.064027 0.021721 -0.000407 -0.005041 0.585709 13 H -0.078649 0.023318 -0.015657 0.000088 -0.000358 -0.006098 14 O -0.018434 -0.017765 -0.003901 -0.000230 0.000175 -0.000636 15 H -0.006544 0.004539 0.007887 -0.000094 -0.000008 0.000032 16 O -0.005011 0.042661 0.058373 0.008562 -0.000055 0.000008 17 H 0.000225 -0.000975 -0.010692 0.000011 0.000000 -0.000000 18 H 0.000225 -0.000975 -0.010692 0.000011 0.000000 -0.000000 19 H -0.000089 0.000405 0.003861 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000001 0.004149 0.000808 -0.007654 0.420512 0.420512 2 O 0.000220 0.002956 0.019030 -0.084349 -0.041573 -0.041573 3 C 0.004599 0.062077 -0.000848 0.375812 0.001829 0.001829 4 C 0.004486 -0.165826 0.035515 -0.080874 0.001558 0.001558 5 C -0.078993 0.490678 -0.132065 -0.143763 0.011977 0.011977 6 C 0.486301 -0.334106 0.102280 0.026715 -0.000624 -0.000624 7 C -0.078649 -0.018434 -0.006544 -0.005011 0.000225 0.000225 8 C 0.023318 -0.017765 0.004539 0.042661 -0.000975 -0.000975 9 C -0.015657 -0.003901 0.007887 0.058373 -0.010692 -0.010692 10 H 0.000088 -0.000230 -0.000094 0.008562 0.000011 0.000011 11 H -0.000358 0.000175 -0.000008 -0.000055 0.000000 0.000000 12 H -0.006098 -0.000636 0.000032 0.000008 -0.000000 -0.000000 13 H 0.560748 -0.000408 0.000454 -0.000012 0.000000 0.000000 14 O -0.000408 8.236127 0.264958 -0.002780 0.000251 0.000251 15 H 0.000454 0.264958 0.333934 0.006498 -0.000655 -0.000655 16 O -0.000012 -0.002780 0.006498 8.322369 -0.009302 -0.009302 17 H 0.000000 0.000251 -0.000655 -0.009302 0.530545 -0.030781 18 H 0.000000 0.000251 -0.000655 -0.009302 -0.030781 0.530545 19 H -0.000000 -0.000249 0.001215 0.002994 -0.027304 -0.027304 19 1 C 0.391736 2 O -0.050221 3 C -0.002550 4 C 0.025370 5 C -0.005967 6 C 0.001083 7 C -0.000089 8 C 0.000405 9 C 0.003861 10 H -0.000002 11 H 0.000000 12 H 0.000000 13 H -0.000000 14 O -0.000249 15 H 0.001215 16 O 0.002994 17 H -0.027304 18 H -0.027304 19 H 0.548747 Mulliken charges: 1 1 C -0.114329 2 O -0.578834 3 C 0.558731 4 C 0.791785 5 C -0.263137 6 C 0.102645 7 C -0.101496 8 C -0.163422 9 C -0.426164 10 H 0.123025 11 H 0.086902 12 H 0.090519 13 H 0.099961 14 O -0.517286 15 H 0.363719 16 O -0.500890 17 H 0.154998 18 H 0.154998 19 H 0.138277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.333944 2 O -0.578834 3 C 0.558731 4 C 0.791785 5 C -0.263137 6 C 0.202606 7 C -0.010977 8 C -0.076520 9 C -0.303140 14 O -0.153567 16 O -0.500890 Electronic spatial extent (au): = 1795.4093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6722 Y= 0.8785 Z= -0.0000 Tot= 1.1062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1208 YY= -69.2177 ZZ= -66.1745 XY= -5.6067 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.3835 YY= -7.7134 ZZ= -4.6701 XY= -5.6067 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.2036 YYY= 2.2914 ZZZ= -0.0000 XYY= 6.2200 XXY= 14.7607 XXZ= -0.0000 XZZ= -15.3059 YZZ= 0.9351 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1445.4232 YYYY= -636.7169 ZZZZ= -77.4372 XXXY= -35.0664 XXXZ= 0.0000 YYYX= -47.7382 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -368.7691 XXZZ= -308.1747 YYZZ= -121.0741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1317 N-N= 5.943882666497D+02 E-N=-2.440664673615D+03 KE= 5.334811693629D+02 Symmetry A' KE= 5.119259649660D+02 Symmetry A" KE= 2.155520439686D+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 -0.000820039 0.000000000 0.000257949 2 8 -0.000067678 0.000000000 0.000163520 3 6 0.000062619 -0.000000000 -0.000101783 4 6 0.000020951 -0.000000000 0.000111338 5 6 -0.000018407 0.000000000 -0.000044314 6 6 0.000008974 -0.000000000 0.000019812 7 6 -0.000002273 0.000000000 -0.000005563 8 6 0.000002808 -0.000000000 0.000022695 9 6 -0.000035623 0.000000000 -0.000056036 10 1 0.000001915 -0.000000000 0.000001554 11 1 -0.000001807 0.000000000 0.000001231 12 1 -0.000001451 0.000000000 0.000000645 13 1 0.000000485 -0.000000000 0.000005258 14 8 0.000031269 -0.000000000 -0.000007564 15 1 -0.000016226 0.000000000 0.000000660 16 8 -0.000015958 0.000000000 0.000021846 17 1 0.000487447 0.000092362 -0.000247527 18 1 0.000487447 -0.000092362 -0.000247527 19 1 -0.000124454 0.000000000 0.000103805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820039 RMS 0.000159403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450066 RMS 0.000093794 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01034 0.01138 0.01362 0.01692 0.01995 Eigenvalues --- 0.02072 0.02082 0.02164 0.02169 0.02208 Eigenvalues --- 0.02228 0.02245 0.02280 0.02331 0.10210 Eigenvalues --- 0.10655 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22482 0.24473 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.34599 0.35041 0.35041 Eigenvalues --- 0.35174 0.35539 0.35685 0.35716 0.35739 Eigenvalues --- 0.39328 0.41208 0.42163 0.44760 0.45656 Eigenvalues --- 0.47662 0.48581 0.50880 0.52915 0.54661 Eigenvalues --- 1.01866 RFO step: Lambda=-4.26880901D-06 EMin= 1.03385943D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055759 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 4.06D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72477 0.00013 0.00000 0.00034 0.00034 2.72511 R2 2.05608 0.00039 0.00000 0.00110 0.00110 2.05718 R3 2.05608 0.00039 0.00000 0.00110 0.00110 2.05718 R4 2.05394 0.00009 0.00000 0.00026 0.00026 2.05420 R5 2.58988 0.00002 0.00000 0.00004 0.00004 2.58992 R6 2.79632 0.00005 0.00000 0.00015 0.00015 2.79646 R7 2.27901 -0.00003 0.00000 -0.00002 -0.00002 2.27898 R8 2.66800 -0.00002 0.00000 -0.00004 -0.00004 2.66796 R9 2.65450 -0.00004 0.00000 -0.00010 -0.00010 2.65440 R10 2.64290 0.00002 0.00000 0.00005 0.00005 2.64294 R11 2.55435 -0.00001 0.00000 -0.00002 -0.00002 2.55433 R12 2.61162 -0.00001 0.00000 -0.00001 -0.00001 2.61161 R13 2.04577 0.00000 0.00000 0.00001 0.00001 2.04577 R14 2.64089 -0.00000 0.00000 -0.00000 -0.00000 2.64089 R15 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R16 2.60777 0.00002 0.00000 0.00005 0.00005 2.60782 R17 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R18 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 R19 1.83734 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A1 1.92161 0.00010 0.00000 0.00035 0.00035 1.92197 A2 1.92161 0.00010 0.00000 0.00035 0.00035 1.92197 A3 1.84124 -0.00009 0.00000 -0.00009 -0.00009 1.84115 A4 1.91529 -0.00045 0.00000 -0.00377 -0.00377 1.91152 A5 1.93154 0.00018 0.00000 0.00167 0.00167 1.93321 A6 1.93154 0.00018 0.00000 0.00167 0.00167 1.93321 A7 2.02161 -0.00003 0.00000 -0.00013 -0.00013 2.02148 A8 1.97748 -0.00005 0.00000 -0.00018 -0.00018 1.97730 A9 2.11736 0.00003 0.00000 0.00014 0.00014 2.11750 A10 2.18834 0.00001 0.00000 0.00005 0.00005 2.18839 A11 2.18149 -0.00003 0.00000 -0.00011 -0.00011 2.18138 A12 2.02990 0.00000 0.00000 0.00002 0.00002 2.02992 A13 2.07180 0.00002 0.00000 0.00009 0.00009 2.07189 A14 2.08397 -0.00001 0.00000 -0.00005 -0.00005 2.08392 A15 2.17070 0.00000 0.00000 0.00002 0.00002 2.17072 A16 2.02852 0.00001 0.00000 0.00003 0.00003 2.02855 A17 2.10478 -0.00000 0.00000 -0.00001 -0.00001 2.10477 A18 2.05885 0.00001 0.00000 0.00003 0.00003 2.05888 A19 2.11956 -0.00000 0.00000 -0.00003 -0.00003 2.11953 A20 2.10515 0.00000 0.00000 0.00001 0.00001 2.10516 A21 2.08315 -0.00000 0.00000 -0.00002 -0.00002 2.08313 A22 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A23 2.07924 -0.00000 0.00000 -0.00001 -0.00001 2.07923 A24 2.10370 -0.00000 0.00000 -0.00001 -0.00001 2.10370 A25 2.10024 0.00000 0.00000 0.00002 0.00002 2.10026 A26 2.12143 -0.00001 0.00000 -0.00003 -0.00003 2.12140 A27 2.04980 0.00001 0.00000 0.00003 0.00003 2.04983 A28 2.11195 0.00000 0.00000 0.00000 0.00000 2.11196 A29 1.89586 0.00003 0.00000 0.00018 0.00018 1.89605 D1 -1.05699 0.00022 0.00000 0.00212 0.00212 -1.05488 D2 1.05699 -0.00022 0.00000 -0.00212 -0.00212 1.05488 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.000450 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.002601 0.001800 NO RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-2.134361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000651 0.000000 0.000156 2 8 0 -0.000415 0.000000 1.442224 3 6 0 1.233359 -0.000000 2.038998 4 6 0 1.168236 -0.000000 3.517388 5 6 0 -0.022991 0.000000 4.275161 6 6 0 0.051712 -0.000000 5.671751 7 6 0 1.277200 -0.000000 6.310591 8 6 0 2.464277 -0.000000 5.573124 9 6 0 2.398806 -0.000000 4.194682 10 1 0 3.298818 -0.000000 3.593871 11 1 0 3.423278 -0.000000 6.074834 12 1 0 1.311659 -0.000000 7.393846 13 1 0 -0.875974 0.000000 6.229759 14 8 0 -1.265700 0.000000 3.743422 15 1 0 -1.188908 0.000000 2.774185 16 8 0 2.246348 -0.000000 1.384587 17 1 0 0.503564 0.889128 -0.374405 18 1 0 0.503564 -0.889128 -0.374405 19 1 0 -1.048248 0.000000 -0.289988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442068 0.000000 3 C 2.383202 1.370524 0.000000 4 C 3.706375 2.381606 1.479824 0.000000 5 C 4.275063 2.833027 2.564926 1.411823 0.000000 6 C 5.671837 4.229848 3.820103 2.426501 1.398586 7 C 6.438516 5.033219 4.271818 2.795328 2.415258 8 C 6.093754 4.810306 3.742354 2.430180 2.805568 9 C 4.832333 3.651340 2.450560 1.404646 2.423134 10 H 4.878655 3.938848 2.585295 2.131954 3.390954 11 H 6.973163 5.760447 4.591701 3.409655 3.887878 12 H 7.509248 6.094533 5.355421 3.879111 3.392269 13 H 6.290798 4.866938 4.691670 3.396432 2.132611 14 O 3.951252 2.626111 3.024956 2.444410 1.351693 15 H 3.017812 1.785115 2.531379 2.471534 1.900603 16 O 2.639252 2.247502 1.205985 2.389804 3.674959 17 H 1.088612 2.084391 2.673511 4.047023 4.763012 18 H 1.088612 2.084391 2.673511 4.047023 4.763012 19 H 1.087034 2.024479 3.260353 4.405555 4.678861 6 7 8 9 10 6 C 0.000000 7 C 1.382005 0.000000 8 C 2.414581 1.397501 0.000000 9 C 2.773191 2.394801 1.379996 0.000000 10 H 3.855033 3.386370 2.147999 1.082124 0.000000 11 H 3.395576 2.158989 1.082310 2.141148 2.484082 12 H 2.133794 1.083803 2.154891 3.378837 4.288194 13 H 1.082577 2.154691 3.404181 3.855609 4.937285 14 O 2.335386 3.613406 4.154581 3.692187 4.566967 15 H 3.151988 4.311364 4.602155 3.858693 4.561970 16 O 4.816244 5.020435 4.194203 2.814228 2.447168 17 H 6.127865 6.788095 6.325192 5.025838 4.934695 18 H 6.127865 6.788095 6.325192 5.025838 4.934695 19 H 6.062363 6.998239 6.834758 5.656363 5.829352 11 12 13 14 15 11 H 0.000000 12 H 2.489725 0.000000 13 H 4.302043 2.478071 0.000000 14 O 5.236602 4.468599 2.516696 0.000000 15 H 5.671556 5.253009 3.469715 0.972275 0.000000 16 O 4.835657 6.081516 5.764077 4.230672 3.705667 17 H 7.134982 7.860617 6.805047 4.569173 3.683562 18 H 7.134982 7.860617 6.805047 4.569173 3.683562 19 H 7.778528 8.038064 6.522023 4.039268 3.067400 16 17 18 19 16 O 0.000000 17 H 2.630950 0.000000 18 H 2.630950 1.778255 0.000000 19 H 3.695749 1.790473 1.790473 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 -2.610157 2.235340 0.000000 2 8 0 -1.323650 1.583833 0.000000 3 6 0 -1.348432 0.213533 0.000000 4 6 0 0.000000 -0.396066 -0.000000 5 6 0 1.214092 0.324506 0.000000 6 6 0 2.426391 -0.372901 -0.000000 7 6 0 2.442883 -1.754808 -0.000000 8 6 0 1.248783 -2.480848 -0.000000 9 6 0 0.048506 -1.799874 -0.000000 10 1 0 -0.894018 -2.331513 -0.000000 11 1 0 1.263284 -3.563061 -0.000000 12 1 0 3.393800 -2.274794 -0.000000 13 1 0 3.343226 0.202761 0.000000 14 8 0 1.300932 1.673406 0.000000 15 1 0 0.401497 2.042639 0.000000 16 8 0 -2.389804 -0.394698 -0.000000 17 1 0 -3.172065 1.954647 -0.889128 18 1 0 -3.172065 1.954647 0.889128 19 1 0 -2.395887 3.301047 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2707216 0.8289581 0.6096014 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 594.3831757800 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= 1.77D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-13362/672931/Gau-14834.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.945904 0.000000 0.000000 0.324446 Ang= 37.86 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) = -535.524121505 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 -0.000247744 0.000000000 0.000025980 2 8 0.000011970 -0.000000000 -0.000051891 3 6 0.000021486 -0.000000000 -0.000012546 4 6 0.000014509 -0.000000000 0.000031361 5 6 -0.000028020 0.000000000 -0.000026065 6 6 0.000001301 -0.000000000 0.000002498 7 6 0.000001244 -0.000000000 -0.000004035 8 6 0.000003924 -0.000000000 0.000014159 9 6 -0.000013797 0.000000000 -0.000014860 10 1 0.000002918 -0.000000000 0.000002199 11 1 0.000000015 -0.000000000 -0.000000015 12 1 0.000000024 -0.000000000 0.000000402 13 1 0.000000573 -0.000000000 0.000001636 14 8 0.000005250 -0.000000000 0.000018237 15 1 -0.000001570 -0.000000000 0.000012881 16 8 -0.000023614 0.000000000 0.000006799 17 1 0.000098638 -0.000023287 -0.000030894 18 1 0.000098638 0.000023287 -0.000030894 19 1 0.000054255 -0.000000000 0.000055048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247744 RMS 0.000041548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102967 RMS 0.000024007 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.71D-07 DEPred=-2.13D-06 R= 2.68D-01 Trust test= 2.68D-01 RLast= 5.64D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.01034 0.01138 0.01362 0.01692 0.01995 Eigenvalues --- 0.02072 0.02082 0.02164 0.02169 0.02208 Eigenvalues --- 0.02228 0.02245 0.02280 0.02331 0.07996 Eigenvalues --- 0.10648 0.15290 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16049 0.22000 Eigenvalues --- 0.22505 0.24466 0.24977 0.25000 0.25000 Eigenvalues --- 0.25000 0.25577 0.34204 0.34762 0.35041 Eigenvalues --- 0.35539 0.35685 0.35716 0.35739 0.36662 Eigenvalues --- 0.39755 0.41402 0.42154 0.44766 0.45657 Eigenvalues --- 0.47659 0.48578 0.50880 0.52922 0.54663 Eigenvalues --- 1.01854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.00908076D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33657 -0.33657 Iteration 1 RMS(Cart)= 0.00060464 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.20D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72511 -0.00002 0.00011 -0.00016 -0.00005 2.72506 R2 2.05718 0.00004 0.00037 -0.00019 0.00018 2.05736 R3 2.05718 0.00004 0.00037 -0.00019 0.00018 2.05736 R4 2.05420 -0.00007 0.00009 -0.00031 -0.00023 2.05397 R5 2.58992 0.00000 0.00001 -0.00000 0.00001 2.58992 R6 2.79646 0.00004 0.00005 0.00010 0.00015 2.79661 R7 2.27898 -0.00002 -0.00001 -0.00002 -0.00003 2.27895 R8 2.66796 0.00003 -0.00001 0.00010 0.00009 2.66804 R9 2.65440 -0.00000 -0.00003 0.00002 -0.00001 2.65438 R10 2.64294 0.00001 0.00002 0.00001 0.00003 2.64298 R11 2.55433 -0.00002 -0.00001 -0.00003 -0.00004 2.55429 R12 2.61161 -0.00000 -0.00000 0.00000 -0.00000 2.61161 R13 2.04577 0.00000 0.00000 -0.00000 0.00000 2.04577 R14 2.64089 -0.00001 -0.00000 -0.00003 -0.00003 2.64086 R15 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R16 2.60782 0.00000 0.00002 -0.00000 0.00001 2.60783 R17 2.04527 0.00000 -0.00000 0.00000 0.00000 2.04527 R18 2.04492 0.00000 0.00000 0.00000 0.00001 2.04492 R19 1.83733 -0.00001 -0.00000 -0.00003 -0.00003 1.83730 A1 1.92197 0.00001 0.00012 -0.00011 0.00001 1.92198 A2 1.92197 0.00001 0.00012 -0.00011 0.00001 1.92198 A3 1.84115 -0.00003 -0.00003 -0.00001 -0.00004 1.84111 A4 1.91152 -0.00010 -0.00127 -0.00001 -0.00128 1.91024 A5 1.93321 0.00006 0.00056 0.00012 0.00068 1.93389 A6 1.93321 0.00006 0.00056 0.00012 0.00068 1.93389 A7 2.02148 -0.00000 -0.00004 0.00003 -0.00001 2.02147 A8 1.97730 0.00005 -0.00006 0.00033 0.00026 1.97756 A9 2.11750 -0.00004 0.00005 -0.00022 -0.00017 2.11733 A10 2.18839 -0.00002 0.00002 -0.00011 -0.00009 2.18830 A11 2.18138 0.00005 -0.00004 0.00028 0.00025 2.18163 A12 2.02992 -0.00004 0.00001 -0.00023 -0.00022 2.02969 A13 2.07189 -0.00001 0.00003 -0.00005 -0.00002 2.07186 A14 2.08392 -0.00001 -0.00002 -0.00005 -0.00006 2.08386 A15 2.17072 0.00004 0.00001 0.00021 0.00021 2.17093 A16 2.02855 -0.00003 0.00001 -0.00016 -0.00015 2.02840 A17 2.10477 0.00001 -0.00000 0.00006 0.00006 2.10483 A18 2.05888 -0.00000 0.00001 -0.00002 -0.00001 2.05887 A19 2.11953 -0.00001 -0.00001 -0.00004 -0.00005 2.11948 A20 2.10516 0.00000 0.00000 -0.00000 0.00000 2.10516 A21 2.08313 -0.00000 -0.00001 0.00001 0.00001 2.08314 A22 2.09489 -0.00000 0.00000 -0.00001 -0.00001 2.09488 A23 2.07923 -0.00000 -0.00000 -0.00004 -0.00004 2.07919 A24 2.10370 0.00000 -0.00000 0.00003 0.00002 2.10372 A25 2.10026 0.00000 0.00001 0.00001 0.00001 2.10027 A26 2.12140 0.00001 -0.00001 0.00008 0.00007 2.12147 A27 2.04983 -0.00000 0.00001 -0.00002 -0.00001 2.04982 A28 2.11196 -0.00001 0.00000 -0.00006 -0.00006 2.11190 A29 1.89605 0.00000 0.00006 -0.00005 0.00002 1.89606 D1 -1.05488 0.00006 0.00071 0.00008 0.00079 -1.05409 D2 1.05488 -0.00006 -0.00071 -0.00008 -0.00079 1.05409 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.000103 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002058 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-2.004519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000422 0.000000 -0.000217 2 8 0 -0.000634 0.000000 1.441826 3 6 0 1.232966 -0.000000 2.038968 4 6 0 1.167791 -0.000000 3.517432 5 6 0 -0.023313 0.000000 4.275485 6 6 0 0.051780 -0.000000 5.672070 7 6 0 1.277408 -0.000000 6.310639 8 6 0 2.464309 -0.000000 5.572921 9 6 0 2.398483 -0.000000 4.194488 10 1 0 3.298377 -0.000000 3.593497 11 1 0 3.423433 -0.000000 6.074396 12 1 0 1.312111 -0.000000 7.393887 13 1 0 -0.875756 0.000000 6.230327 14 8 0 -1.266231 0.000000 3.744285 15 1 0 -1.189871 0.000000 2.775031 16 8 0 2.246023 -0.000000 1.384691 17 1 0 0.504653 0.888802 -0.374667 18 1 0 0.504653 -0.888802 -0.374667 19 1 0 -1.047825 0.000000 -0.290612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442042 0.000000 3 C 2.383173 1.370528 0.000000 4 C 3.706558 2.381881 1.479900 0.000000 5 C 4.275763 2.833750 2.565199 1.411868 0.000000 6 C 5.672526 4.230569 3.820292 2.426508 1.398602 7 C 6.438924 5.033759 4.271902 2.795357 2.415311 8 C 6.093829 4.810602 3.742330 2.430225 2.805638 9 C 4.832214 3.651427 2.450449 1.404638 2.423150 10 H 4.878202 3.938676 2.585051 2.131944 3.390978 11 H 6.973070 5.760638 4.591605 3.409691 3.887948 12 H 7.509694 6.095107 5.355504 3.879140 3.392313 13 H 6.291731 4.867811 4.691929 3.396451 2.132620 14 O 3.952666 2.627366 3.025573 2.444570 1.351673 15 H 3.019402 1.786538 2.532179 2.471787 1.900585 16 O 2.639030 2.247384 1.205969 2.389805 3.675129 17 H 1.088707 2.084450 2.673208 4.046993 4.763678 18 H 1.088707 2.084450 2.673208 4.046993 4.763678 19 H 1.086915 2.024339 3.260206 4.405695 4.679622 6 7 8 9 10 6 C 0.000000 7 C 1.382004 0.000000 8 C 2.414566 1.397485 0.000000 9 C 2.773132 2.394766 1.380003 0.000000 10 H 3.854978 3.386322 2.147973 1.082127 0.000000 11 H 3.395573 2.158990 1.082311 2.141163 2.484049 12 H 2.133797 1.083804 2.154873 3.378810 4.288148 13 H 1.082577 2.154661 3.404148 3.855552 4.937232 14 O 2.335274 3.613346 4.154617 3.692264 4.567098 15 H 3.151909 4.311379 4.602307 3.858905 4.562265 16 O 4.816256 5.020277 4.193914 2.813931 2.446687 17 H 6.128465 6.788257 6.324873 5.025310 4.933679 18 H 6.128465 6.788257 6.324873 5.025310 4.933679 19 H 6.063225 6.998801 6.834918 5.656250 5.828874 11 12 13 14 15 11 H 0.000000 12 H 2.489726 0.000000 13 H 4.302016 2.478030 0.000000 14 O 5.236637 4.468494 2.516521 0.000000 15 H 5.671719 5.252975 3.469545 0.972258 0.000000 16 O 4.835249 6.081334 5.764173 4.231266 3.706536 17 H 7.134400 7.860813 6.805986 4.570751 3.685373 18 H 7.134400 7.860813 6.805986 4.570751 3.685373 19 H 7.778527 8.038707 6.523208 4.040803 3.068931 16 17 18 19 16 O 0.000000 17 H 2.630148 0.000000 18 H 2.630148 1.777604 0.000000 19 H 3.695412 1.790872 1.790872 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 -2.609963 2.236051 -0.000000 2 8 0 -1.323493 1.584530 -0.000000 3 6 0 -1.348320 0.214227 -0.000000 4 6 0 0.000000 -0.395804 0.000000 5 6 0 1.214523 0.324129 -0.000000 6 6 0 2.426411 -0.374024 0.000000 7 6 0 2.442142 -1.755938 0.000000 8 6 0 1.247656 -2.481314 0.000000 9 6 0 0.047774 -1.799630 0.000000 10 1 0 -0.895034 -2.330772 0.000000 11 1 0 1.261536 -3.563535 0.000000 12 1 0 3.392770 -2.276454 0.000000 13 1 0 3.343591 0.201088 0.000000 14 8 0 1.302386 1.672943 -0.000000 15 1 0 0.403252 2.042867 -0.000000 16 8 0 -2.389805 -0.393780 0.000000 17 1 0 -3.172253 1.954727 -0.888802 18 1 0 -3.172253 1.954727 0.888802 19 1 0 -2.395651 3.301628 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2705366 0.8288611 0.6095339 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 594.3629513866 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= 1.77D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-13362/672931/Gau-14834.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000186 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -535.524121598 A.U. after 8 cycles NFock= 8 Conv=0.28D-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 0.000007519 -0.000000000 0.000007048 2 8 -0.000017643 0.000000000 0.000064252 3 6 -0.000034836 0.000000000 -0.000031150 4 6 -0.000019146 0.000000000 0.000005959 5 6 0.000034490 -0.000000000 0.000010869 6 6 0.000003181 -0.000000000 -0.000004724 7 6 0.000002256 -0.000000000 0.000003315 8 6 -0.000002293 0.000000000 0.000004293 9 6 0.000001809 -0.000000000 -0.000000060 10 1 -0.000002408 0.000000000 0.000000867 11 1 -0.000000581 0.000000000 -0.000001030 12 1 -0.000002299 0.000000000 0.000000431 13 1 -0.000001426 0.000000000 -0.000001071 14 8 0.000014121 0.000000000 -0.000070138 15 1 -0.000004034 0.000000000 0.000000131 16 8 0.000025503 -0.000000000 0.000005157 17 1 -0.000008378 -0.000006566 0.000002003 18 1 -0.000008378 0.000006566 0.000002003 19 1 0.000012544 -0.000000000 0.000001845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070138 RMS 0.000016080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134782 RMS 0.000031354 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= -9.33D-08 DEPred=-2.00D-07 R= 4.65D-01 Trust test= 4.65D-01 RLast= 2.07D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.01034 0.01138 0.01362 0.01692 0.01995 Eigenvalues --- 0.02072 0.02082 0.02164 0.02169 0.02208 Eigenvalues --- 0.02228 0.02245 0.02280 0.02331 0.05716 Eigenvalues --- 0.10646 0.14885 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16049 0.22000 Eigenvalues --- 0.22539 0.24453 0.24997 0.25000 0.25000 Eigenvalues --- 0.25017 0.32912 0.34256 0.35041 0.35539 Eigenvalues --- 0.35685 0.35716 0.35738 0.36575 0.38293 Eigenvalues --- 0.39840 0.42112 0.44415 0.45641 0.47649 Eigenvalues --- 0.48567 0.50251 0.52431 0.52999 0.55762 Eigenvalues --- 1.02084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.81000926D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.50733 0.66534 -0.17267 Iteration 1 RMS(Cart)= 0.00037630 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.27D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72506 -0.00001 0.00008 -0.00010 -0.00002 2.72504 R2 2.05736 -0.00001 0.00010 -0.00012 -0.00002 2.05734 R3 2.05736 -0.00001 0.00010 -0.00012 -0.00002 2.05734 R4 2.05397 -0.00001 0.00016 -0.00018 -0.00003 2.05394 R5 2.58992 -0.00002 0.00000 -0.00002 -0.00001 2.58991 R6 2.79661 -0.00005 -0.00005 -0.00001 -0.00006 2.79655 R7 2.27895 0.00002 0.00001 -0.00000 0.00001 2.27896 R8 2.66804 -0.00009 -0.00005 -0.00003 -0.00008 2.66796 R9 2.65438 -0.00001 -0.00001 0.00000 -0.00001 2.65437 R10 2.64298 -0.00001 -0.00001 -0.00000 -0.00001 2.64297 R11 2.55429 0.00002 0.00001 -0.00000 0.00001 2.55430 R12 2.61161 0.00001 -0.00000 0.00001 0.00001 2.61162 R13 2.04577 0.00000 0.00000 -0.00000 0.00000 2.04578 R14 2.64086 0.00001 0.00001 -0.00000 0.00001 2.64088 R15 2.04809 0.00000 -0.00000 0.00000 0.00000 2.04809 R16 2.60783 0.00001 0.00000 0.00001 0.00001 2.60784 R17 2.04527 -0.00000 -0.00000 0.00000 -0.00000 2.04527 R18 2.04492 -0.00000 -0.00000 0.00000 -0.00000 2.04492 R19 1.83730 -0.00000 0.00002 -0.00002 -0.00000 1.83730 A1 1.92198 0.00000 0.00005 -0.00005 0.00001 1.92199 A2 1.92198 0.00000 0.00005 -0.00005 0.00001 1.92199 A3 1.84111 -0.00000 0.00001 -0.00001 -0.00001 1.84110 A4 1.91024 0.00000 -0.00002 0.00002 0.00000 1.91024 A5 1.93389 -0.00000 -0.00005 0.00004 -0.00000 1.93388 A6 1.93389 -0.00000 -0.00005 0.00004 -0.00000 1.93388 A7 2.02147 0.00001 -0.00001 0.00003 0.00001 2.02148 A8 1.97756 -0.00013 -0.00016 -0.00003 -0.00020 1.97736 A9 2.11733 0.00008 0.00011 0.00002 0.00013 2.11746 A10 2.18830 0.00004 0.00005 0.00001 0.00007 2.18837 A11 2.18163 -0.00013 -0.00014 -0.00007 -0.00021 2.18142 A12 2.02969 0.00010 0.00011 0.00005 0.00017 2.02986 A13 2.07186 0.00003 0.00003 0.00002 0.00004 2.07191 A14 2.08386 0.00001 0.00002 -0.00001 0.00001 2.08387 A15 2.17093 -0.00009 -0.00010 -0.00003 -0.00014 2.17079 A16 2.02840 0.00008 0.00008 0.00005 0.00012 2.02852 A17 2.10483 -0.00002 -0.00003 0.00000 -0.00003 2.10480 A18 2.05887 0.00001 0.00001 0.00000 0.00001 2.05888 A19 2.11948 0.00001 0.00002 -0.00000 0.00002 2.11950 A20 2.10516 -0.00000 0.00000 0.00000 0.00001 2.10517 A21 2.08314 -0.00000 -0.00001 -0.00000 -0.00001 2.08313 A22 2.09488 0.00000 0.00000 -0.00000 0.00000 2.09489 A23 2.07919 -0.00000 0.00002 -0.00001 0.00000 2.07920 A24 2.10372 0.00000 -0.00001 0.00002 0.00000 2.10372 A25 2.10027 -0.00000 -0.00000 -0.00000 -0.00001 2.10027 A26 2.12147 -0.00002 -0.00004 -0.00000 -0.00004 2.12143 A27 2.04982 0.00001 0.00001 0.00001 0.00002 2.04984 A28 2.11190 0.00001 0.00003 -0.00001 0.00002 2.11192 A29 1.89606 0.00001 0.00002 -0.00001 0.00002 1.89608 D1 -1.05409 -0.00000 -0.00002 0.00002 -0.00001 -1.05409 D2 1.05409 0.00000 0.00002 -0.00002 0.00001 1.05409 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.000135 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-7.680997D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.442 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3705 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4799 -DE/DX = -0.0001 ! ! R7 R(3,16) 1.206 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4119 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.4046 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,14) 1.3517 -DE/DX = 0.0 ! ! R12 R(6,7) 1.382 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0826 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3975 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0838 -DE/DX = 0.0 ! ! R16 R(8,9) 1.38 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0823 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0821 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9723 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.1213 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.1213 -DE/DX = 0.0 ! ! A3 A(2,1,19) 105.4877 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.4488 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.8036 -DE/DX = 0.0 ! ! A6 A(18,1,19) 110.8036 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8215 -DE/DX = 0.0 ! ! A8 A(2,3,4) 113.3058 -DE/DX = -0.0001 ! ! A9 A(2,3,16) 121.3139 -DE/DX = 0.0001 ! ! A10 A(4,3,16) 125.3803 -DE/DX = 0.0 ! ! A11 A(3,4,5) 124.998 -DE/DX = -0.0001 ! ! A12 A(3,4,9) 116.2929 -DE/DX = 0.0001 ! ! A13 A(5,4,9) 118.7091 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.3961 -DE/DX = 0.0 ! ! A15 A(4,5,14) 124.3852 -DE/DX = -0.0001 ! ! A16 A(6,5,14) 116.2187 -DE/DX = 0.0001 ! ! A17 A(5,6,7) 120.5979 -DE/DX = 0.0 ! ! A18 A(5,6,13) 117.9648 -DE/DX = 0.0 ! ! A19 A(7,6,13) 121.4373 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6169 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.3551 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.0281 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.1289 -DE/DX = 0.0 ! ! A24 A(7,8,11) 120.5343 -DE/DX = 0.0 ! ! A25 A(9,8,11) 120.3368 -DE/DX = 0.0 ! ! A26 A(4,9,8) 121.5511 -DE/DX = 0.0 ! ! A27 A(4,9,10) 117.4461 -DE/DX = 0.0 ! ! A28 A(8,9,10) 121.0028 -DE/DX = 0.0 ! ! A29 A(5,14,15) 108.6364 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -60.3947 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) 60.3947 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,16) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D8 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D9 D(16,3,4,9) 0.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,14,15) 0.0 -DE/DX = 0.0 ! ! D23 D(6,5,14,15) 180.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D26 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D28 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D31 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D32 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D34 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D35 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000422 0.000000 -0.000217 2 8 0 -0.000634 0.000000 1.441826 3 6 0 1.232966 -0.000000 2.038968 4 6 0 1.167791 -0.000000 3.517432 5 6 0 -0.023313 0.000000 4.275485 6 6 0 0.051780 -0.000000 5.672070 7 6 0 1.277408 -0.000000 6.310639 8 6 0 2.464309 -0.000000 5.572921 9 6 0 2.398483 -0.000000 4.194488 10 1 0 3.298377 -0.000000 3.593497 11 1 0 3.423433 -0.000000 6.074396 12 1 0 1.312111 -0.000000 7.393887 13 1 0 -0.875756 0.000000 6.230327 14 8 0 -1.266231 0.000000 3.744285 15 1 0 -1.189871 0.000000 2.775031 16 8 0 2.246023 -0.000000 1.384691 17 1 0 0.504653 0.888802 -0.374667 18 1 0 0.504653 -0.888802 -0.374667 19 1 0 -1.047825 0.000000 -0.290612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442042 0.000000 3 C 2.383173 1.370528 0.000000 4 C 3.706558 2.381881 1.479900 0.000000 5 C 4.275763 2.833750 2.565199 1.411868 0.000000 6 C 5.672526 4.230569 3.820292 2.426508 1.398602 7 C 6.438924 5.033759 4.271902 2.795357 2.415311 8 C 6.093829 4.810602 3.742330 2.430225 2.805638 9 C 4.832214 3.651427 2.450449 1.404638 2.423150 10 H 4.878202 3.938676 2.585051 2.131944 3.390978 11 H 6.973070 5.760638 4.591605 3.409691 3.887948 12 H 7.509694 6.095107 5.355504 3.879140 3.392313 13 H 6.291731 4.867811 4.691929 3.396451 2.132620 14 O 3.952666 2.627366 3.025573 2.444570 1.351673 15 H 3.019402 1.786538 2.532179 2.471787 1.900585 16 O 2.639030 2.247384 1.205969 2.389805 3.675129 17 H 1.088707 2.084450 2.673208 4.046993 4.763678 18 H 1.088707 2.084450 2.673208 4.046993 4.763678 19 H 1.086915 2.024339 3.260206 4.405695 4.679622 6 7 8 9 10 6 C 0.000000 7 C 1.382004 0.000000 8 C 2.414566 1.397485 0.000000 9 C 2.773132 2.394766 1.380003 0.000000 10 H 3.854978 3.386322 2.147973 1.082127 0.000000 11 H 3.395573 2.158990 1.082311 2.141163 2.484049 12 H 2.133797 1.083804 2.154873 3.378810 4.288148 13 H 1.082577 2.154661 3.404148 3.855552 4.937232 14 O 2.335274 3.613346 4.154617 3.692264 4.567098 15 H 3.151909 4.311379 4.602307 3.858905 4.562265 16 O 4.816256 5.020277 4.193914 2.813931 2.446687 17 H 6.128465 6.788257 6.324873 5.025310 4.933679 18 H 6.128465 6.788257 6.324873 5.025310 4.933679 19 H 6.063225 6.998801 6.834918 5.656250 5.828874 11 12 13 14 15 11 H 0.000000 12 H 2.489726 0.000000 13 H 4.302016 2.478030 0.000000 14 O 5.236637 4.468494 2.516521 0.000000 15 H 5.671719 5.252975 3.469545 0.972258 0.000000 16 O 4.835249 6.081334 5.764173 4.231266 3.706536 17 H 7.134400 7.860813 6.805986 4.570751 3.685373 18 H 7.134400 7.860813 6.805986 4.570751 3.685373 19 H 7.778527 8.038707 6.523208 4.040803 3.068931 16 17 18 19 16 O 0.000000 17 H 2.630148 0.000000 18 H 2.630148 1.777604 0.000000 19 H 3.695412 1.790872 1.790872 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 -2.609963 2.236051 0.000000 2 8 0 -1.323493 1.584530 0.000000 3 6 0 -1.348320 0.214227 0.000000 4 6 0 -0.000000 -0.395804 0.000000 5 6 0 1.214523 0.324129 -0.000000 6 6 0 2.426411 -0.374024 -0.000000 7 6 0 2.442142 -1.755938 -0.000000 8 6 0 1.247656 -2.481314 0.000000 9 6 0 0.047774 -1.799630 0.000000 10 1 0 -0.895034 -2.330772 0.000000 11 1 0 1.261536 -3.563535 0.000000 12 1 0 3.392770 -2.276454 -0.000000 13 1 0 3.343591 0.201088 -0.000000 14 8 0 1.302386 1.672943 -0.000000 15 1 0 0.403252 2.042867 -0.000000 16 8 0 -2.389805 -0.393780 0.000000 17 1 0 -3.172253 1.954727 -0.888802 18 1 0 -3.172253 1.954727 0.888802 19 1 0 -2.395651 3.301628 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2705366 0.8288611 0.6095339 ********************************************************************** 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') 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(A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.19243 -19.15837 -19.12242 -10.31678 -10.25632 Alpha occ. eigenvalues -- -10.24064 -10.19846 -10.19105 -10.18829 -10.17993 Alpha occ. eigenvalues -- -10.17795 -1.12603 -1.07479 -1.03644 -0.87079 Alpha occ. eigenvalues -- -0.78942 -0.75812 -0.73955 -0.65353 -0.62058 Alpha occ. eigenvalues -- -0.60034 -0.56337 -0.53216 -0.50650 -0.50333 Alpha occ. eigenvalues -- -0.48287 -0.46833 -0.44776 -0.43877 -0.43522 Alpha occ. eigenvalues -- -0.41333 -0.40833 -0.38803 -0.37818 -0.35341 Alpha occ. eigenvalues -- -0.35109 -0.32901 -0.30033 -0.27272 -0.24150 Alpha virt. eigenvalues -- -0.06142 -0.01363 -0.00228 0.00736 0.01784 Alpha virt. eigenvalues -- 0.02729 0.03450 0.03929 0.04001 0.04921 Alpha virt. eigenvalues -- 0.05570 0.06015 0.06528 0.07750 0.08764 Alpha virt. eigenvalues -- 0.09737 0.09788 0.10589 0.11604 0.12564 Alpha virt. eigenvalues -- 0.13359 0.14036 0.14260 0.14484 0.14651 Alpha virt. eigenvalues -- 0.15243 0.15711 0.16118 0.16861 0.17847 Alpha virt. eigenvalues -- 0.18099 0.18686 0.19603 0.19634 0.20270 Alpha virt. eigenvalues -- 0.20619 0.21103 0.22067 0.22835 0.23429 Alpha virt. eigenvalues -- 0.23891 0.24069 0.24721 0.25343 0.26023 Alpha virt. eigenvalues -- 0.26562 0.27135 0.28666 0.28830 0.29228 Alpha virt. eigenvalues -- 0.30022 0.30189 0.31015 0.31524 0.32574 Alpha virt. eigenvalues -- 0.33548 0.35047 0.35429 0.36227 0.38061 Alpha virt. eigenvalues -- 0.38508 0.38849 0.41496 0.44547 0.46021 Alpha virt. eigenvalues -- 0.47549 0.49289 0.50038 0.50538 0.51106 Alpha virt. eigenvalues -- 0.51856 0.52327 0.52697 0.53732 0.53908 Alpha virt. eigenvalues -- 0.55197 0.56521 0.58044 0.58308 0.59288 Alpha virt. eigenvalues -- 0.60400 0.60735 0.60794 0.62271 0.63078 Alpha virt. eigenvalues -- 0.63930 0.64426 0.66135 0.66442 0.67514 Alpha virt. eigenvalues -- 0.70013 0.70544 0.71098 0.71649 0.72346 Alpha virt. eigenvalues -- 0.75002 0.75284 0.77956 0.77994 0.79217 Alpha virt. eigenvalues -- 0.80045 0.80335 0.81956 0.82830 0.83225 Alpha virt. eigenvalues -- 0.84673 0.85744 0.86119 0.89106 0.91183 Alpha virt. eigenvalues -- 0.92144 0.93259 0.97922 0.98944 1.01071 Alpha virt. eigenvalues -- 1.01363 1.02832 1.05533 1.06076 1.07707 Alpha virt. eigenvalues -- 1.09691 1.11356 1.11794 1.11833 1.13165 Alpha virt. eigenvalues -- 1.14623 1.16290 1.18231 1.18305 1.18715 Alpha virt. eigenvalues -- 1.22324 1.23530 1.24016 1.24855 1.25555 Alpha virt. eigenvalues -- 1.28811 1.32117 1.33153 1.33594 1.35029 Alpha virt. eigenvalues -- 1.35129 1.35940 1.37109 1.40242 1.41540 Alpha virt. eigenvalues -- 1.42596 1.46983 1.47681 1.50906 1.51829 Alpha virt. eigenvalues -- 1.56193 1.56711 1.56720 1.60803 1.62178 Alpha virt. eigenvalues -- 1.64342 1.65220 1.66444 1.67861 1.71187 Alpha virt. eigenvalues -- 1.72257 1.75991 1.79585 1.84709 1.85087 Alpha virt. eigenvalues -- 1.89001 1.90023 1.90406 1.92849 1.96688 Alpha virt. eigenvalues -- 1.97939 2.02980 2.07581 2.09336 2.09671 Alpha virt. eigenvalues -- 2.14366 2.17585 2.19182 2.20170 2.21304 Alpha virt. eigenvalues -- 2.24305 2.26344 2.29651 2.32235 2.35583 Alpha virt. eigenvalues -- 2.37331 2.39836 2.46140 2.49550 2.58467 Alpha virt. eigenvalues -- 2.61211 2.62867 2.63391 2.65384 2.66307 Alpha virt. eigenvalues -- 2.67583 2.70316 2.71995 2.73705 2.75795 Alpha virt. eigenvalues -- 2.77425 2.77991 2.80151 2.80815 2.83347 Alpha virt. eigenvalues -- 2.84585 2.88869 2.91342 2.94118 3.00370 Alpha virt. eigenvalues -- 3.04957 3.07489 3.07648 3.10287 3.11427 Alpha virt. eigenvalues -- 3.11431 3.14296 3.15726 3.20555 3.23555 Alpha virt. eigenvalues -- 3.23832 3.25126 3.27318 3.29100 3.29994 Alpha virt. eigenvalues -- 3.33492 3.35111 3.37566 3.39786 3.40955 Alpha virt. eigenvalues -- 3.42383 3.43407 3.45065 3.47927 3.49175 Alpha virt. eigenvalues -- 3.49614 3.56316 3.56942 3.58820 3.59138 Alpha virt. eigenvalues -- 3.59810 3.60637 3.62961 3.66193 3.68202 Alpha virt. eigenvalues -- 3.70521 3.72582 3.76562 3.77029 3.77731 Alpha virt. eigenvalues -- 3.82033 3.86552 3.87785 3.89433 3.94783 Alpha virt. eigenvalues -- 3.95263 3.96567 3.99533 4.05977 4.10403 Alpha virt. eigenvalues -- 4.14877 4.16699 4.21433 4.23323 4.43460 Alpha virt. eigenvalues -- 4.57012 4.63391 4.78322 4.85309 4.96752 Alpha virt. eigenvalues -- 5.01911 5.05788 5.26777 5.31835 5.46566 Alpha virt. eigenvalues -- 5.60810 5.77847 6.01054 6.11975 6.75902 Alpha virt. eigenvalues -- 6.83897 6.90534 6.91733 6.95506 6.98747 Alpha virt. eigenvalues -- 7.04859 7.05899 7.10328 7.22885 7.26864 Alpha virt. eigenvalues -- 7.31111 7.37850 7.46742 7.53553 23.69158 Alpha virt. eigenvalues -- 23.95886 23.98671 24.01465 24.08233 24.13586 Alpha virt. eigenvalues -- 24.16771 24.21205 49.98243 50.02192 50.09073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.835202 0.226775 0.023343 -0.120791 -0.113726 -0.020878 2 O 0.226775 8.611179 0.066739 -0.134000 0.044423 0.022993 3 C 0.023343 0.066739 6.861322 -1.956477 -0.057221 -0.134095 4 C -0.120791 -0.134000 -1.956477 10.313063 -2.108544 0.459420 5 C -0.113726 0.044423 -0.057221 -2.108544 11.692198 -2.067410 6 C -0.020878 0.022993 -0.134095 0.459420 -2.067410 7.283517 7 C -0.002779 0.014628 -0.001087 -0.743174 0.766110 0.061437 8 C 0.001029 -0.015546 -0.074239 0.094885 -0.446170 0.404491 9 C 0.055716 -0.064490 0.243520 -0.351451 -1.619810 -0.340031 10 H 0.000874 0.001199 0.018560 -0.095939 0.017010 -0.016679 11 H 0.000028 0.000040 0.007505 0.029252 -0.013639 0.026934 12 H 0.000009 -0.000003 0.001210 -0.000502 0.016844 -0.063520 13 H 0.000002 0.000220 0.004612 0.004500 -0.078871 0.486110 14 O 0.004165 0.002969 0.062133 -0.165940 0.490480 -0.333607 15 H 0.000804 0.019017 -0.000773 0.035187 -0.131740 0.102188 16 O -0.007802 -0.084566 0.375455 -0.080660 -0.144168 0.026729 17 H 0.420338 -0.041495 0.001672 0.001727 0.011911 -0.000618 18 H 0.420338 -0.041495 0.001672 0.001727 0.011911 -0.000618 19 H 0.391784 -0.050280 -0.002389 0.025202 -0.005859 0.001083 7 8 9 10 11 12 1 C -0.002779 0.001029 0.055716 0.000874 0.000028 0.000009 2 O 0.014628 -0.015546 -0.064490 0.001199 0.000040 -0.000003 3 C -0.001087 -0.074239 0.243520 0.018560 0.007505 0.001210 4 C -0.743174 0.094885 -0.351451 -0.095939 0.029252 -0.000502 5 C 0.766110 -0.446170 -1.619810 0.017010 -0.013639 0.016844 6 C 0.061437 0.404491 -0.340031 -0.016679 0.026934 -0.063520 7 C 5.308897 0.278864 0.148115 0.034474 -0.079892 0.424192 8 C 0.278864 5.900013 -0.300724 -0.086963 0.420605 -0.064039 9 C 0.148115 -0.300724 8.189969 0.464510 -0.050214 0.021720 10 H 0.034474 -0.086963 0.464510 0.537159 -0.005178 -0.000407 11 H -0.079892 0.420605 -0.050214 -0.005178 0.582942 -0.005041 12 H 0.424192 -0.064039 0.021720 -0.000407 -0.005041 0.585718 13 H -0.078614 0.023271 -0.015611 0.000088 -0.000358 -0.006099 14 O -0.018511 -0.017701 -0.004104 -0.000230 0.000175 -0.000637 15 H -0.006536 0.004561 0.007816 -0.000094 -0.000008 0.000032 16 O -0.005032 0.042818 0.058815 0.008561 -0.000055 0.000008 17 H 0.000223 -0.000972 -0.010665 0.000011 0.000000 -0.000000 18 H 0.000223 -0.000972 -0.010665 0.000011 0.000000 -0.000000 19 H -0.000087 0.000399 0.003815 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000002 0.004165 0.000804 -0.007802 0.420338 0.420338 2 O 0.000220 0.002969 0.019017 -0.084566 -0.041495 -0.041495 3 C 0.004612 0.062133 -0.000773 0.375455 0.001672 0.001672 4 C 0.004500 -0.165940 0.035187 -0.080660 0.001727 0.001727 5 C -0.078871 0.490480 -0.131740 -0.144168 0.011911 0.011911 6 C 0.486110 -0.333607 0.102188 0.026729 -0.000618 -0.000618 7 C -0.078614 -0.018511 -0.006536 -0.005032 0.000223 0.000223 8 C 0.023271 -0.017701 0.004561 0.042818 -0.000972 -0.000972 9 C -0.015611 -0.004104 0.007816 0.058815 -0.010665 -0.010665 10 H 0.000088 -0.000230 -0.000094 0.008561 0.000011 0.000011 11 H -0.000358 0.000175 -0.000008 -0.000055 0.000000 0.000000 12 H -0.006099 -0.000637 0.000032 0.000008 -0.000000 -0.000000 13 H 0.560763 -0.000409 0.000453 -0.000012 0.000000 0.000000 14 O -0.000409 8.235753 0.265057 -0.002789 0.000249 0.000249 15 H 0.000453 0.265057 0.334139 0.006484 -0.000648 -0.000648 16 O -0.000012 -0.002789 0.006484 8.322853 -0.009244 -0.009244 17 H 0.000000 0.000249 -0.000648 -0.009244 0.530674 -0.031112 18 H 0.000000 0.000249 -0.000648 -0.009244 -0.031112 0.530674 19 H -0.000000 -0.000249 0.001202 0.002975 -0.027130 -0.027130 19 1 C 0.391784 2 O -0.050280 3 C -0.002389 4 C 0.025202 5 C -0.005859 6 C 0.001083 7 C -0.000087 8 C 0.000399 9 C 0.003815 10 H -0.000002 11 H 0.000000 12 H 0.000000 13 H -0.000000 14 O -0.000249 15 H 0.001202 16 O 0.002975 17 H -0.027130 18 H -0.027130 19 H 0.548411 Mulliken charges: 1 1 C -0.114431 2 O -0.578307 3 C 0.558538 4 C 0.792514 5 C -0.263730 6 C 0.102554 7 C -0.101451 8 C -0.163610 9 C -0.426229 10 H 0.123035 11 H 0.086903 12 H 0.090513 13 H 0.099956 14 O -0.517053 15 H 0.363508 16 O -0.501125 17 H 0.155079 18 H 0.155079 19 H 0.138256 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.333983 2 O -0.578307 3 C 0.558538 4 C 0.792514 5 C -0.263730 6 C 0.202510 7 C -0.010938 8 C -0.076706 9 C -0.303194 14 O -0.153545 16 O -0.501125 Electronic spatial extent (au): = 1795.5868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0083 Y= 1.1045 Z= 0.0000 Tot= 1.1045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1262 YY= -56.2081 ZZ= -66.1843 XY= -11.1072 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6200 YY= 5.2981 ZZ= -4.6781 XY= -11.1072 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1432 YYY= 15.0928 ZZZ= 0.0000 XYY= -17.7845 XXY= 15.5269 XXZ= -0.0000 XZZ= -11.4772 YZZ= 10.1119 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1248.3770 YYYY= -888.9140 ZZZZ= -77.4502 XXXY= 172.4930 XXXZ= 0.0000 YYYX= 199.2367 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -341.3006 XXZZ= -237.6146 YYZZ= -191.8067 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 90.7886 N-N= 5.943629513866D+02 E-N=-2.440612120053D+03 KE= 5.334786160913D+02 Symmetry A' KE= 5.119242876200D+02 Symmetry A" KE= 2.155432847122D+01 B after Tr= 0.001197 -0.000000 -0.000323 Rot= 1.000000 -0.000000 0.000052 -0.000000 Ang= 0.01 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,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,8,A10,9,D9,0 H,6,B12,7,A11,8,D10,0 O,5,B13,4,A12,9,D11,0 H,14,B14,5,A13,4,D12,0 O,3,B15,4,A14,5,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.4420422 B2=1.37052836 B3=1.47990045 B4=1.41186773 B5=1.39860221 B6=1.38200381 B7=1.39748485 B8=1.40463835 B9=1.08212739 B10=1.0823107 B11=1.08380367 B12=1.08257744 B13=1.35167289 B14=0.97225767 B15=1.20596945 B16=1.08870678 B17=1.08870678 B18=1.08691462 A1=115.82150732 A2=113.30583381 A3=124.99799341 A4=119.39611835 A5=120.59787786 A6=120.61687202 A7=118.70908103 A8=117.44610719 A9=120.33677224 A10=120.02805775 A11=121.43732449 A12=124.38519777 A13=108.63637768 A14=125.38028725 A15=110.12131545 A16=110.12131545 A17=105.48769832 D1=180. D2=0. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=0. D13=180. D14=-60.39467605 D15=60.39467605 D16=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O3\BESSELMAN\25-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H8O3 UW- Bootcamp methyl salicylate\\0,1\C,-0.0004215461,0.0000000025,-0.000216 5062\O,-0.000634493,0.0000000018,1.4418256786\C,1.2329657527,-0.000000 0015,2.0389675517\C,1.16779063,-0.0000000021,3.5174321459\C,-0.0233125 166,0.0000000004,4.2754847654\C,0.0517796651,-0.0000000005,5.672069640 2\C,1.2774076557,-0.0000000038,6.3106387797\C,2.4643094915,-0.00000000 62,5.572920717\C,2.3984830546,-0.0000000053,4.1944883012\H,3.298377233 3,-0.0000000072,3.593497324\H,3.4234333475,-0.0000000087,6.074396411\H ,1.3121112105,-0.0000000044,7.3938866984\H,-0.8757561053,0.0000000014, 6.2303270295\O,-1.2662310244,0.0000000036,3.7442850033\H,-1.1898713329 ,0.0000000039,2.775030559\O,2.2460226606,-0.0000000035,1.3846908354\H, 0.5046528743,0.8888021116,-0.3746668966\H,0.50465287,-0.8888021086,-0. 3746668975\H,-1.0478250432,0.0000000051,-0.2906115928\\Version=ES64L-G 16RevC.01\State=1-A'\HF=-535.5241216\RMSD=2.772e-09\RMSF=1.608e-05\Dip ole=-0.3891088,0.,-0.1934508\Quadrupole=-3.6180254,-3.4780712,7.096096 7,0.,6.6584832,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ The archive entry for this job was punched. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 41 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 29.5 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 15:24:54 2021. 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-13362/672931/Gau-14834.chk" ------------------------------------ C8H8O3 UW-Bootcamp methyl salicylate ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0004215461,0.0000000025,-0.0002165062 O,0,-0.000634493,0.0000000018,1.4418256786 C,0,1.2329657527,-0.0000000015,2.0389675517 C,0,1.16779063,-0.0000000021,3.5174321459 C,0,-0.0233125166,0.0000000004,4.2754847654 C,0,0.0517796651,-0.0000000005,5.6720696402 C,0,1.2774076557,-0.0000000038,6.3106387797 C,0,2.4643094915,-0.0000000062,5.572920717 C,0,2.3984830546,-0.0000000053,4.1944883012 H,0,3.2983772333,-0.0000000072,3.593497324 H,0,3.4234333475,-0.0000000087,6.074396411 H,0,1.3121112105,-0.0000000044,7.3938866984 H,0,-0.8757561053,0.0000000014,6.2303270295 O,0,-1.2662310244,0.0000000036,3.7442850033 H,0,-1.1898713329,0.0000000039,2.775030559 O,0,2.2460226606,-0.0000000035,1.3846908354 H,0,0.5046528743,0.8888021116,-0.3746668966 H,0,0.50465287,-0.8888021086,-0.3746668975 H,0,-1.0478250432,0.0000000051,-0.2906115928 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.442 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3705 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4799 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.206 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4119 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4046 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3986 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.3517 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.382 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3975 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.38 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0823 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0821 calculate D2E/DX2 analytically ! ! R19 R(14,15) 0.9723 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 110.1213 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.1213 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 105.4877 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.4488 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 110.8036 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 110.8036 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.8215 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 113.3058 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 121.3139 calculate D2E/DX2 analytically ! ! A10 A(4,3,16) 125.3803 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 124.998 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 116.2929 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 118.7091 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.3961 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 124.3852 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 116.2187 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.5979 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 117.9648 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 121.4373 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.6169 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 119.3551 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 120.0281 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 119.1289 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 120.5343 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 120.3368 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 121.5511 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 117.4461 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 121.0028 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 108.6364 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -60.3947 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) 60.3947 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,16) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D8 D(16,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(16,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,13) 180.0 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,14,15) 0.0 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,15) 180.0 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D26 D(13,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D27 D(13,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D31 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D32 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D33 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D34 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D35 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000422 0.000000 -0.000217 2 8 0 -0.000634 0.000000 1.441826 3 6 0 1.232966 -0.000000 2.038968 4 6 0 1.167791 -0.000000 3.517432 5 6 0 -0.023313 0.000000 4.275485 6 6 0 0.051780 -0.000000 5.672070 7 6 0 1.277408 -0.000000 6.310639 8 6 0 2.464309 -0.000000 5.572921 9 6 0 2.398483 -0.000000 4.194488 10 1 0 3.298377 -0.000000 3.593497 11 1 0 3.423433 -0.000000 6.074396 12 1 0 1.312111 -0.000000 7.393887 13 1 0 -0.875756 0.000000 6.230327 14 8 0 -1.266231 0.000000 3.744285 15 1 0 -1.189871 0.000000 2.775031 16 8 0 2.246023 -0.000000 1.384691 17 1 0 0.504653 0.888802 -0.374667 18 1 0 0.504653 -0.888802 -0.374667 19 1 0 -1.047825 0.000000 -0.290612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442042 0.000000 3 C 2.383173 1.370528 0.000000 4 C 3.706558 2.381881 1.479900 0.000000 5 C 4.275763 2.833750 2.565199 1.411868 0.000000 6 C 5.672526 4.230569 3.820292 2.426508 1.398602 7 C 6.438924 5.033759 4.271902 2.795357 2.415311 8 C 6.093829 4.810602 3.742330 2.430225 2.805638 9 C 4.832214 3.651427 2.450449 1.404638 2.423150 10 H 4.878202 3.938676 2.585051 2.131944 3.390978 11 H 6.973070 5.760638 4.591605 3.409691 3.887948 12 H 7.509694 6.095107 5.355504 3.879140 3.392313 13 H 6.291731 4.867811 4.691929 3.396451 2.132620 14 O 3.952666 2.627366 3.025573 2.444570 1.351673 15 H 3.019402 1.786538 2.532179 2.471787 1.900585 16 O 2.639030 2.247384 1.205969 2.389805 3.675129 17 H 1.088707 2.084450 2.673208 4.046993 4.763678 18 H 1.088707 2.084450 2.673208 4.046993 4.763678 19 H 1.086915 2.024339 3.260206 4.405695 4.679622 6 7 8 9 10 6 C 0.000000 7 C 1.382004 0.000000 8 C 2.414566 1.397485 0.000000 9 C 2.773132 2.394766 1.380003 0.000000 10 H 3.854978 3.386322 2.147973 1.082127 0.000000 11 H 3.395573 2.158990 1.082311 2.141163 2.484049 12 H 2.133797 1.083804 2.154873 3.378810 4.288148 13 H 1.082577 2.154661 3.404148 3.855552 4.937232 14 O 2.335274 3.613346 4.154617 3.692264 4.567098 15 H 3.151909 4.311379 4.602307 3.858905 4.562265 16 O 4.816256 5.020277 4.193914 2.813931 2.446687 17 H 6.128465 6.788257 6.324873 5.025310 4.933679 18 H 6.128465 6.788257 6.324873 5.025310 4.933679 19 H 6.063225 6.998801 6.834918 5.656250 5.828874 11 12 13 14 15 11 H 0.000000 12 H 2.489726 0.000000 13 H 4.302016 2.478030 0.000000 14 O 5.236637 4.468494 2.516521 0.000000 15 H 5.671719 5.252975 3.469545 0.972258 0.000000 16 O 4.835249 6.081334 5.764173 4.231266 3.706536 17 H 7.134400 7.860813 6.805986 4.570751 3.685373 18 H 7.134400 7.860813 6.805986 4.570751 3.685373 19 H 7.778527 8.038707 6.523208 4.040803 3.068931 16 17 18 19 16 O 0.000000 17 H 2.630148 0.000000 18 H 2.630148 1.777604 0.000000 19 H 3.695412 1.790872 1.790872 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 -2.609963 2.236051 0.000000 2 8 0 -1.323493 1.584530 0.000000 3 6 0 -1.348320 0.214227 0.000000 4 6 0 -0.000000 -0.395804 0.000000 5 6 0 1.214523 0.324129 -0.000000 6 6 0 2.426411 -0.374024 -0.000000 7 6 0 2.442142 -1.755938 -0.000000 8 6 0 1.247656 -2.481314 0.000000 9 6 0 0.047774 -1.799630 0.000000 10 1 0 -0.895034 -2.330772 0.000000 11 1 0 1.261536 -3.563535 0.000000 12 1 0 3.392770 -2.276454 -0.000000 13 1 0 3.343591 0.201088 -0.000000 14 8 0 1.302386 1.672943 -0.000000 15 1 0 0.403252 2.042867 -0.000000 16 8 0 -2.389805 -0.393780 0.000000 17 1 0 -3.172253 1.954727 -0.888802 18 1 0 -3.172253 1.954727 0.888802 19 1 0 -2.395651 3.301628 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2705366 0.8288611 0.6095339 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 594.3629513866 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= 1.77D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-13362/672931/Gau-14834.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) = -535.524121598 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 0.16215408D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 2.14D-14 1.75D-09 XBig12= 1.65D+02 7.50D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.14D-14 1.75D-09 XBig12= 4.20D+01 1.27D+00. 57 vectors produced by pass 2 Test12= 2.14D-14 1.75D-09 XBig12= 4.65D-01 1.03D-01. 57 vectors produced by pass 3 Test12= 2.14D-14 1.75D-09 XBig12= 2.26D-03 5.55D-03. 57 vectors produced by pass 4 Test12= 2.14D-14 1.75D-09 XBig12= 7.38D-06 3.54D-04. 51 vectors produced by pass 5 Test12= 2.14D-14 1.75D-09 XBig12= 1.09D-08 1.03D-05. 22 vectors produced by pass 6 Test12= 2.14D-14 1.75D-09 XBig12= 1.32D-11 7.37D-07. 3 vectors produced by pass 7 Test12= 2.14D-14 1.75D-09 XBig12= 1.88D-14 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 361 with 57 vectors. Isotropic polarizability for W= 0.000000 107.29 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 -- -19.19243 -19.15837 -19.12242 -10.31678 -10.25632 Alpha occ. eigenvalues -- -10.24064 -10.19846 -10.19105 -10.18829 -10.17993 Alpha occ. eigenvalues -- -10.17795 -1.12603 -1.07479 -1.03644 -0.87079 Alpha occ. eigenvalues -- -0.78942 -0.75812 -0.73955 -0.65353 -0.62058 Alpha occ. eigenvalues -- -0.60034 -0.56337 -0.53216 -0.50650 -0.50333 Alpha occ. eigenvalues -- -0.48287 -0.46833 -0.44776 -0.43877 -0.43522 Alpha occ. eigenvalues -- -0.41333 -0.40833 -0.38803 -0.37818 -0.35341 Alpha occ. eigenvalues -- -0.35109 -0.32901 -0.30033 -0.27272 -0.24150 Alpha virt. eigenvalues -- -0.06142 -0.01363 -0.00228 0.00736 0.01784 Alpha virt. eigenvalues -- 0.02729 0.03450 0.03929 0.04001 0.04921 Alpha virt. eigenvalues -- 0.05570 0.06015 0.06528 0.07750 0.08764 Alpha virt. eigenvalues -- 0.09737 0.09788 0.10589 0.11604 0.12564 Alpha virt. eigenvalues -- 0.13359 0.14036 0.14260 0.14484 0.14651 Alpha virt. eigenvalues -- 0.15243 0.15711 0.16118 0.16861 0.17847 Alpha virt. eigenvalues -- 0.18099 0.18686 0.19603 0.19634 0.20270 Alpha virt. eigenvalues -- 0.20619 0.21103 0.22067 0.22835 0.23429 Alpha virt. eigenvalues -- 0.23891 0.24069 0.24721 0.25343 0.26023 Alpha virt. eigenvalues -- 0.26562 0.27135 0.28666 0.28830 0.29228 Alpha virt. eigenvalues -- 0.30022 0.30189 0.31015 0.31524 0.32574 Alpha virt. eigenvalues -- 0.33548 0.35047 0.35429 0.36227 0.38061 Alpha virt. eigenvalues -- 0.38508 0.38849 0.41496 0.44547 0.46021 Alpha virt. eigenvalues -- 0.47549 0.49289 0.50038 0.50538 0.51106 Alpha virt. eigenvalues -- 0.51856 0.52327 0.52697 0.53732 0.53908 Alpha virt. eigenvalues -- 0.55197 0.56521 0.58044 0.58308 0.59288 Alpha virt. eigenvalues -- 0.60400 0.60735 0.60794 0.62271 0.63078 Alpha virt. eigenvalues -- 0.63930 0.64426 0.66135 0.66442 0.67514 Alpha virt. eigenvalues -- 0.70013 0.70544 0.71098 0.71649 0.72346 Alpha virt. eigenvalues -- 0.75002 0.75284 0.77956 0.77994 0.79217 Alpha virt. eigenvalues -- 0.80045 0.80335 0.81956 0.82830 0.83225 Alpha virt. eigenvalues -- 0.84673 0.85744 0.86119 0.89106 0.91183 Alpha virt. eigenvalues -- 0.92144 0.93259 0.97922 0.98944 1.01071 Alpha virt. eigenvalues -- 1.01363 1.02832 1.05533 1.06076 1.07707 Alpha virt. eigenvalues -- 1.09691 1.11356 1.11794 1.11833 1.13165 Alpha virt. eigenvalues -- 1.14623 1.16290 1.18231 1.18305 1.18715 Alpha virt. eigenvalues -- 1.22324 1.23530 1.24016 1.24855 1.25555 Alpha virt. eigenvalues -- 1.28811 1.32117 1.33153 1.33594 1.35029 Alpha virt. eigenvalues -- 1.35129 1.35940 1.37109 1.40242 1.41540 Alpha virt. eigenvalues -- 1.42596 1.46983 1.47681 1.50906 1.51829 Alpha virt. eigenvalues -- 1.56193 1.56711 1.56720 1.60803 1.62178 Alpha virt. eigenvalues -- 1.64342 1.65220 1.66444 1.67861 1.71187 Alpha virt. eigenvalues -- 1.72257 1.75991 1.79585 1.84709 1.85087 Alpha virt. eigenvalues -- 1.89001 1.90023 1.90406 1.92849 1.96688 Alpha virt. eigenvalues -- 1.97939 2.02980 2.07581 2.09336 2.09671 Alpha virt. eigenvalues -- 2.14366 2.17585 2.19182 2.20170 2.21304 Alpha virt. eigenvalues -- 2.24305 2.26344 2.29651 2.32235 2.35583 Alpha virt. eigenvalues -- 2.37331 2.39836 2.46140 2.49550 2.58467 Alpha virt. eigenvalues -- 2.61211 2.62867 2.63391 2.65384 2.66307 Alpha virt. eigenvalues -- 2.67583 2.70316 2.71995 2.73705 2.75795 Alpha virt. eigenvalues -- 2.77425 2.77991 2.80151 2.80815 2.83347 Alpha virt. eigenvalues -- 2.84585 2.88869 2.91342 2.94118 3.00370 Alpha virt. eigenvalues -- 3.04957 3.07489 3.07648 3.10287 3.11427 Alpha virt. eigenvalues -- 3.11431 3.14296 3.15726 3.20555 3.23555 Alpha virt. eigenvalues -- 3.23832 3.25126 3.27318 3.29100 3.29994 Alpha virt. eigenvalues -- 3.33492 3.35111 3.37566 3.39786 3.40955 Alpha virt. eigenvalues -- 3.42383 3.43407 3.45065 3.47927 3.49175 Alpha virt. eigenvalues -- 3.49614 3.56316 3.56942 3.58820 3.59138 Alpha virt. eigenvalues -- 3.59810 3.60637 3.62961 3.66193 3.68202 Alpha virt. eigenvalues -- 3.70521 3.72582 3.76562 3.77029 3.77731 Alpha virt. eigenvalues -- 3.82033 3.86552 3.87785 3.89433 3.94783 Alpha virt. eigenvalues -- 3.95263 3.96567 3.99533 4.05977 4.10403 Alpha virt. eigenvalues -- 4.14877 4.16699 4.21433 4.23323 4.43460 Alpha virt. eigenvalues -- 4.57012 4.63391 4.78322 4.85309 4.96752 Alpha virt. eigenvalues -- 5.01911 5.05788 5.26777 5.31835 5.46566 Alpha virt. eigenvalues -- 5.60810 5.77847 6.01054 6.11975 6.75902 Alpha virt. eigenvalues -- 6.83897 6.90534 6.91733 6.95506 6.98747 Alpha virt. eigenvalues -- 7.04859 7.05899 7.10328 7.22885 7.26864 Alpha virt. eigenvalues -- 7.31111 7.37850 7.46742 7.53553 23.69158 Alpha virt. eigenvalues -- 23.95886 23.98671 24.01465 24.08233 24.13586 Alpha virt. eigenvalues -- 24.16771 24.21205 49.98243 50.02192 50.09073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.835202 0.226775 0.023343 -0.120791 -0.113726 -0.020878 2 O 0.226775 8.611179 0.066739 -0.134000 0.044423 0.022993 3 C 0.023343 0.066739 6.861322 -1.956477 -0.057221 -0.134095 4 C -0.120791 -0.134000 -1.956477 10.313063 -2.108544 0.459421 5 C -0.113726 0.044423 -0.057221 -2.108544 11.692198 -2.067410 6 C -0.020878 0.022993 -0.134095 0.459421 -2.067410 7.283517 7 C -0.002779 0.014628 -0.001087 -0.743174 0.766110 0.061437 8 C 0.001029 -0.015546 -0.074239 0.094885 -0.446170 0.404491 9 C 0.055716 -0.064490 0.243520 -0.351452 -1.619810 -0.340031 10 H 0.000874 0.001199 0.018560 -0.095939 0.017010 -0.016679 11 H 0.000028 0.000040 0.007505 0.029252 -0.013639 0.026934 12 H 0.000009 -0.000003 0.001210 -0.000502 0.016844 -0.063520 13 H 0.000002 0.000220 0.004612 0.004500 -0.078871 0.486110 14 O 0.004165 0.002969 0.062133 -0.165940 0.490480 -0.333607 15 H 0.000804 0.019017 -0.000773 0.035187 -0.131740 0.102188 16 O -0.007802 -0.084566 0.375455 -0.080660 -0.144168 0.026729 17 H 0.420338 -0.041495 0.001672 0.001727 0.011911 -0.000618 18 H 0.420338 -0.041495 0.001672 0.001727 0.011911 -0.000618 19 H 0.391784 -0.050280 -0.002389 0.025202 -0.005859 0.001083 7 8 9 10 11 12 1 C -0.002779 0.001029 0.055716 0.000874 0.000028 0.000009 2 O 0.014628 -0.015546 -0.064490 0.001199 0.000040 -0.000003 3 C -0.001087 -0.074239 0.243520 0.018560 0.007505 0.001210 4 C -0.743174 0.094885 -0.351452 -0.095939 0.029252 -0.000502 5 C 0.766110 -0.446170 -1.619810 0.017010 -0.013639 0.016844 6 C 0.061437 0.404491 -0.340031 -0.016679 0.026934 -0.063520 7 C 5.308897 0.278864 0.148115 0.034474 -0.079892 0.424192 8 C 0.278864 5.900013 -0.300724 -0.086963 0.420605 -0.064039 9 C 0.148115 -0.300724 8.189969 0.464510 -0.050214 0.021720 10 H 0.034474 -0.086963 0.464510 0.537159 -0.005178 -0.000407 11 H -0.079892 0.420605 -0.050214 -0.005178 0.582942 -0.005041 12 H 0.424192 -0.064039 0.021720 -0.000407 -0.005041 0.585718 13 H -0.078614 0.023271 -0.015611 0.000088 -0.000358 -0.006099 14 O -0.018511 -0.017701 -0.004104 -0.000230 0.000175 -0.000637 15 H -0.006536 0.004561 0.007816 -0.000094 -0.000008 0.000032 16 O -0.005032 0.042818 0.058815 0.008561 -0.000055 0.000008 17 H 0.000223 -0.000972 -0.010665 0.000011 0.000000 -0.000000 18 H 0.000223 -0.000972 -0.010665 0.000011 0.000000 -0.000000 19 H -0.000087 0.000399 0.003815 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000002 0.004165 0.000804 -0.007802 0.420338 0.420338 2 O 0.000220 0.002969 0.019017 -0.084566 -0.041495 -0.041495 3 C 0.004612 0.062133 -0.000773 0.375455 0.001672 0.001672 4 C 0.004500 -0.165940 0.035187 -0.080660 0.001727 0.001727 5 C -0.078871 0.490480 -0.131740 -0.144168 0.011911 0.011911 6 C 0.486110 -0.333607 0.102188 0.026729 -0.000618 -0.000618 7 C -0.078614 -0.018511 -0.006536 -0.005032 0.000223 0.000223 8 C 0.023271 -0.017701 0.004561 0.042818 -0.000972 -0.000972 9 C -0.015611 -0.004104 0.007816 0.058815 -0.010665 -0.010665 10 H 0.000088 -0.000230 -0.000094 0.008561 0.000011 0.000011 11 H -0.000358 0.000175 -0.000008 -0.000055 0.000000 0.000000 12 H -0.006099 -0.000637 0.000032 0.000008 -0.000000 -0.000000 13 H 0.560763 -0.000409 0.000453 -0.000012 0.000000 0.000000 14 O -0.000409 8.235753 0.265057 -0.002789 0.000249 0.000249 15 H 0.000453 0.265057 0.334139 0.006484 -0.000648 -0.000648 16 O -0.000012 -0.002789 0.006484 8.322853 -0.009244 -0.009244 17 H 0.000000 0.000249 -0.000648 -0.009244 0.530674 -0.031112 18 H 0.000000 0.000249 -0.000648 -0.009244 -0.031112 0.530674 19 H -0.000000 -0.000249 0.001202 0.002975 -0.027130 -0.027130 19 1 C 0.391784 2 O -0.050280 3 C -0.002389 4 C 0.025202 5 C -0.005859 6 C 0.001083 7 C -0.000087 8 C 0.000399 9 C 0.003815 10 H -0.000002 11 H 0.000000 12 H 0.000000 13 H -0.000000 14 O -0.000249 15 H 0.001202 16 O 0.002975 17 H -0.027130 18 H -0.027130 19 H 0.548411 Mulliken charges: 1 1 C -0.114431 2 O -0.578307 3 C 0.558538 4 C 0.792515 5 C -0.263730 6 C 0.102554 7 C -0.101451 8 C -0.163610 9 C -0.426230 10 H 0.123035 11 H 0.086903 12 H 0.090513 13 H 0.099956 14 O -0.517053 15 H 0.363508 16 O -0.501125 17 H 0.155079 18 H 0.155079 19 H 0.138256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.333983 2 O -0.578307 3 C 0.558538 4 C 0.792515 5 C -0.263730 6 C 0.202510 7 C -0.010938 8 C -0.076707 9 C -0.303195 14 O -0.153545 16 O -0.501125 APT charges: 1 1 C 0.493719 2 O -0.921634 3 C 1.370817 4 C -0.415911 5 C 0.605464 6 C -0.170751 7 C 0.129207 8 C -0.216645 9 C 0.095154 10 H 0.079917 11 H 0.036732 12 H 0.037931 13 H 0.053905 14 O -0.747564 15 H 0.378822 16 O -0.791215 17 H -0.011871 18 H -0.011871 19 H 0.005795 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.475771 2 O -0.921634 3 C 1.370817 4 C -0.415911 5 C 0.605464 6 C -0.116846 7 C 0.167138 8 C -0.179912 9 C 0.175071 14 O -0.368742 16 O -0.791215 Electronic spatial extent (au): = 1795.5868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0083 Y= 1.1045 Z= -0.0000 Tot= 1.1045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1262 YY= -56.2081 ZZ= -66.1843 XY= -11.1072 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6200 YY= 5.2981 ZZ= -4.6781 XY= -11.1072 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1432 YYY= 15.0929 ZZZ= -0.0000 XYY= -17.7845 XXY= 15.5269 XXZ= 0.0000 XZZ= -11.4772 YZZ= 10.1119 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1248.3770 YYYY= -888.9140 ZZZZ= -77.4502 XXXY= 172.4930 XXXZ= -0.0000 YYYX= 199.2368 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -341.3006 XXZZ= -237.6146 YYZZ= -191.8067 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 90.7886 N-N= 5.943629513866D+02 E-N=-2.440612116144D+03 KE= 5.334786148224D+02 Symmetry A' KE= 5.119242867931D+02 Symmetry A" KE= 2.155432802931D+01 Exact polarizability: 134.559 -15.864 125.414 -0.000 0.000 61.895 Approx polarizability: 206.489 -3.055 197.695 -0.000 -0.000 96.132 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 --- -5.6259 -2.0056 -0.0009 -0.0007 -0.0007 3.3914 Low frequencies --- 56.3415 98.8867 135.6945 Diagonal vibrational polarizability: 12.6601856 18.8383880 49.9013851 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 -- 56.3411 98.8866 135.6944 Red. masses -- 5.7653 2.8657 1.2143 Frc consts -- 0.0108 0.0165 0.0132 IR Inten -- 4.0857 0.9202 0.1166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.25 0.00 0.00 0.21 0.00 0.00 -0.00 2 8 0.00 -0.00 -0.22 0.00 -0.00 -0.16 0.00 -0.00 -0.03 3 6 -0.00 -0.00 0.09 -0.00 -0.00 -0.08 -0.00 -0.00 0.01 4 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.13 -0.00 -0.00 -0.03 5 6 -0.00 0.00 0.09 -0.00 0.00 -0.03 -0.00 -0.00 -0.01 6 6 -0.00 0.00 0.03 -0.00 0.00 0.13 -0.00 0.00 0.04 7 6 0.00 0.00 -0.11 0.00 0.00 0.15 0.00 0.00 0.04 8 6 0.00 0.00 -0.17 0.00 0.00 -0.01 0.00 -0.00 -0.02 9 6 0.00 -0.00 -0.09 0.00 -0.00 -0.13 0.00 -0.00 -0.05 10 1 0.00 -0.00 -0.12 0.00 -0.00 -0.21 0.00 -0.00 -0.07 11 1 0.00 0.00 -0.28 0.00 0.00 -0.01 0.00 -0.00 -0.03 12 1 0.00 0.00 -0.16 0.00 0.00 0.28 0.00 0.00 0.08 13 1 -0.00 0.00 0.09 -0.00 0.00 0.24 -0.00 0.00 0.07 14 8 -0.00 0.00 0.22 -0.00 0.00 -0.07 -0.00 0.00 -0.03 15 1 -0.00 0.00 0.13 -0.00 0.00 -0.14 -0.00 -0.00 -0.05 16 8 -0.00 -0.00 0.35 -0.00 -0.00 0.07 -0.00 -0.00 0.08 17 1 -0.11 -0.25 -0.10 -0.32 -0.12 0.45 0.21 0.44 -0.28 18 1 0.11 0.25 -0.10 0.32 0.12 0.45 -0.21 -0.44 -0.28 19 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.00 0.00 0.57 4 5 6 A" A' A" Frequencies -- 172.4681 184.8142 259.5938 Red. masses -- 4.1011 3.8947 5.1858 Frc consts -- 0.0719 0.0784 0.2059 IR Inten -- 1.6422 0.8608 0.1356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.25 0.20 0.00 -0.00 -0.00 0.05 2 8 0.00 -0.00 0.28 0.09 -0.08 -0.00 0.00 0.00 -0.14 3 6 -0.00 -0.00 0.10 -0.05 -0.09 -0.00 0.00 0.00 0.04 4 6 -0.00 -0.00 -0.03 -0.06 -0.10 0.00 -0.00 -0.00 0.30 5 6 -0.00 -0.00 -0.02 -0.10 -0.01 0.00 -0.00 -0.00 0.20 6 6 -0.00 0.00 0.16 -0.05 0.08 -0.00 -0.00 0.00 0.23 7 6 0.00 0.00 0.12 0.05 0.09 -0.00 0.00 0.00 -0.13 8 6 0.00 0.00 -0.13 0.11 -0.00 0.00 0.00 -0.00 -0.22 9 6 0.00 -0.00 -0.16 0.05 -0.10 0.00 0.00 -0.00 0.16 10 1 0.00 -0.00 -0.26 0.09 -0.18 0.00 0.00 -0.00 0.17 11 1 0.00 0.00 -0.24 0.20 -0.00 0.00 0.00 -0.00 -0.54 12 1 0.00 0.00 0.24 0.09 0.16 -0.00 0.00 0.00 -0.36 13 1 -0.00 0.00 0.28 -0.10 0.16 -0.00 -0.00 0.00 0.25 14 8 -0.00 -0.00 -0.20 -0.18 -0.02 0.00 -0.00 -0.00 -0.21 15 1 -0.00 -0.00 -0.16 -0.22 -0.09 0.00 -0.00 -0.00 -0.24 16 8 -0.00 -0.00 0.06 -0.10 0.00 -0.00 -0.00 0.00 -0.09 17 1 0.15 -0.30 -0.15 0.18 0.33 -0.00 -0.11 0.09 0.09 18 1 -0.15 0.30 -0.15 0.18 0.33 0.00 0.11 -0.09 0.09 19 1 0.00 0.00 -0.45 0.49 0.15 0.00 -0.00 0.00 0.13 7 8 9 A' A' A' Frequencies -- 330.3832 352.5499 397.6971 Red. masses -- 5.7186 5.7811 6.6592 Frc consts -- 0.3678 0.4234 0.6205 IR Inten -- 10.4613 3.4043 8.8463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.18 0.00 0.19 -0.27 0.00 0.11 -0.21 -0.00 2 8 0.09 0.15 0.00 0.24 -0.06 -0.00 0.09 -0.16 0.00 3 6 0.06 0.12 -0.00 0.17 -0.04 -0.00 -0.16 -0.10 0.00 4 6 -0.02 -0.11 -0.00 0.04 0.01 -0.00 -0.10 0.01 -0.00 5 6 -0.04 -0.10 -0.00 -0.05 0.11 -0.00 -0.06 0.06 0.00 6 6 0.02 -0.00 0.00 -0.10 0.07 0.00 -0.08 0.06 -0.00 7 6 0.11 0.01 0.00 -0.21 0.06 0.00 0.00 0.08 -0.00 8 6 0.13 -0.04 -0.00 -0.18 0.01 -0.00 0.03 0.06 0.00 9 6 0.06 -0.13 -0.00 -0.13 0.03 0.00 0.01 0.02 0.00 10 1 0.11 -0.22 -0.00 -0.19 0.14 -0.00 0.03 -0.03 0.00 11 1 0.20 -0.04 -0.00 -0.15 0.01 -0.00 0.06 0.06 0.00 12 1 0.14 0.05 0.00 -0.21 0.04 0.00 0.03 0.13 -0.00 13 1 -0.03 0.08 0.00 -0.04 -0.03 0.00 -0.12 0.12 -0.00 14 8 -0.16 -0.12 0.00 -0.16 0.12 -0.00 0.36 0.06 -0.00 15 1 -0.17 -0.15 -0.00 -0.21 0.03 0.00 0.48 0.33 -0.00 16 8 -0.08 0.37 0.00 0.15 0.00 0.00 -0.31 0.13 -0.00 17 1 -0.02 -0.37 0.01 0.23 -0.37 0.01 0.11 -0.24 0.01 18 1 -0.02 -0.37 -0.01 0.23 -0.37 -0.01 0.11 -0.24 -0.01 19 1 -0.41 -0.12 -0.00 -0.00 -0.23 0.00 0.05 -0.20 -0.00 10 11 12 A" A" A' Frequencies -- 445.9495 540.9680 541.8944 Red. masses -- 3.5327 3.1448 5.3651 Frc consts -- 0.4139 0.5422 0.9282 IR Inten -- 0.1943 10.2982 2.6915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.05 0.05 -0.00 2 8 0.00 0.00 -0.06 -0.00 -0.00 0.02 0.04 0.15 0.00 3 6 0.00 0.00 0.12 -0.00 -0.00 -0.05 0.09 0.08 -0.00 4 6 0.00 -0.00 0.28 0.00 0.00 -0.05 -0.12 -0.11 -0.00 5 6 -0.00 0.00 0.07 0.00 0.00 0.26 -0.22 -0.06 0.00 6 6 -0.00 0.00 -0.22 0.00 -0.00 0.07 -0.23 0.09 0.00 7 6 -0.00 0.00 0.18 0.00 -0.00 -0.16 -0.05 0.16 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.23 0.04 -0.01 0.00 9 6 -0.00 -0.00 -0.19 0.00 0.00 -0.17 -0.05 -0.18 -0.00 10 1 -0.00 0.00 -0.58 0.00 0.00 -0.44 -0.00 -0.28 -0.00 11 1 0.00 -0.00 -0.11 -0.00 -0.00 0.32 0.24 -0.01 0.00 12 1 -0.00 0.00 0.35 -0.00 -0.00 -0.62 0.03 0.31 -0.00 13 1 -0.00 0.00 -0.54 0.00 -0.00 -0.29 -0.34 0.27 -0.00 14 8 -0.00 0.00 -0.02 -0.00 0.00 -0.07 0.19 -0.10 -0.00 15 1 -0.00 0.00 -0.02 -0.00 -0.00 -0.20 0.35 0.27 -0.00 16 8 0.00 0.00 -0.05 -0.00 0.00 0.03 0.21 -0.11 0.00 17 1 -0.05 0.03 0.03 0.02 -0.01 -0.01 -0.02 0.00 -0.00 18 1 0.05 -0.03 0.03 -0.02 0.01 -0.01 -0.02 0.00 0.00 19 1 -0.00 -0.00 0.04 0.00 -0.00 -0.01 -0.16 0.08 -0.00 13 14 15 A' A" A' Frequencies -- 565.3814 613.8741 669.9793 Red. masses -- 7.6389 1.0812 6.3048 Frc consts -- 1.4387 0.2401 1.6674 IR Inten -- 7.1919 84.9618 6.2697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.00 0.00 0.00 -0.00 0.10 -0.07 0.00 2 8 -0.03 0.04 -0.00 -0.00 0.00 -0.01 0.08 0.07 0.00 3 6 0.02 -0.01 0.00 -0.00 0.00 -0.02 -0.07 0.07 -0.00 4 6 0.09 -0.04 -0.00 -0.00 -0.00 0.00 -0.14 0.21 0.00 5 6 -0.05 0.24 -0.00 -0.00 0.00 0.02 -0.18 -0.03 -0.00 6 6 -0.22 -0.10 -0.00 -0.00 -0.00 0.00 -0.25 -0.19 0.00 7 6 -0.06 -0.18 0.00 0.00 0.00 -0.01 0.19 -0.18 -0.00 8 6 0.11 -0.41 -0.00 0.00 -0.00 0.01 0.09 0.07 0.00 9 6 0.22 -0.15 0.00 0.00 -0.00 -0.01 0.20 0.30 -0.00 10 1 0.15 -0.04 0.00 0.00 -0.00 -0.03 0.26 0.21 -0.00 11 1 0.07 -0.41 -0.00 0.00 -0.00 0.03 -0.33 0.06 -0.00 12 1 0.10 0.11 0.00 0.00 0.00 0.02 0.26 -0.04 -0.00 13 1 -0.10 -0.29 0.00 -0.00 -0.00 0.05 -0.37 -0.01 0.00 14 8 0.01 0.36 0.00 0.00 0.00 -0.06 -0.07 -0.08 -0.00 15 1 -0.01 0.32 -0.00 0.00 0.00 1.00 -0.02 0.00 0.00 16 8 -0.01 0.06 -0.00 0.00 -0.00 0.01 0.04 -0.11 0.00 17 1 -0.07 0.07 -0.00 0.00 0.00 -0.00 0.13 -0.16 0.01 18 1 -0.07 0.07 0.00 -0.00 -0.00 -0.00 0.13 -0.16 -0.01 19 1 -0.04 0.05 0.00 -0.00 0.00 -0.01 -0.09 -0.03 -0.00 16 17 18 A" A" A' Frequencies -- 710.5261 768.7285 802.6985 Red. masses -- 3.6893 1.5677 5.2293 Frc consts -- 1.0974 0.5458 1.9852 IR Inten -- 17.3455 60.5150 17.6611 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 0.04 0.01 0.00 2 8 0.00 -0.00 -0.07 -0.00 -0.00 -0.02 0.18 0.28 0.00 3 6 0.00 0.00 0.28 0.00 0.00 0.07 -0.19 -0.01 -0.00 4 6 0.00 0.00 0.11 -0.00 -0.00 -0.06 -0.11 -0.04 0.00 5 6 0.00 -0.00 -0.23 -0.00 -0.00 0.16 0.05 0.03 -0.00 6 6 -0.00 0.00 0.10 -0.00 -0.00 -0.06 0.17 -0.01 -0.00 7 6 -0.00 -0.00 -0.18 0.00 -0.00 -0.03 0.07 -0.06 -0.00 8 6 -0.00 0.00 0.13 0.00 0.00 -0.10 -0.00 0.01 -0.00 9 6 0.00 0.00 -0.15 -0.00 -0.00 -0.04 -0.11 -0.11 -0.00 10 1 -0.00 0.00 -0.10 -0.00 -0.00 0.49 -0.03 -0.25 -0.00 11 1 -0.00 0.00 0.48 -0.00 0.00 0.70 0.06 0.00 0.00 12 1 -0.00 0.00 0.03 0.00 -0.00 0.45 -0.00 -0.20 0.00 13 1 -0.00 0.00 0.71 -0.00 0.00 0.09 0.22 -0.07 0.00 14 8 -0.00 -0.00 0.02 -0.00 0.00 -0.03 -0.02 0.14 0.00 15 1 -0.00 -0.00 0.03 0.00 0.00 -0.06 -0.06 0.04 -0.00 16 8 0.00 0.00 -0.09 0.00 0.00 -0.02 -0.11 -0.23 0.00 17 1 -0.05 0.03 0.02 -0.01 0.01 0.00 0.16 -0.29 0.02 18 1 0.05 -0.03 0.02 0.01 -0.01 0.00 0.16 -0.29 -0.02 19 1 0.00 -0.00 0.03 0.00 -0.00 0.01 -0.53 0.13 -0.00 19 20 21 A" A' A" Frequencies -- 804.9660 865.1549 881.6967 Red. masses -- 3.1006 5.8419 1.6134 Frc consts -- 1.1837 2.5763 0.7390 IR Inten -- 0.0156 2.1183 2.6660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.02 -0.04 0.00 -0.00 0.00 -0.00 2 8 0.00 0.00 -0.07 -0.09 -0.12 0.00 0.00 0.00 -0.01 3 6 -0.00 0.00 0.33 0.08 0.09 -0.00 -0.00 -0.00 0.06 4 6 -0.00 -0.00 -0.23 -0.13 -0.08 -0.00 0.00 0.00 -0.09 5 6 0.00 0.00 0.04 -0.09 -0.01 0.00 0.00 0.00 0.11 6 6 0.00 -0.00 0.05 0.02 -0.12 -0.00 0.00 0.00 -0.14 7 6 0.00 -0.00 0.10 0.30 -0.17 -0.00 -0.00 0.00 -0.03 8 6 -0.00 0.00 -0.00 0.00 0.22 0.00 -0.00 -0.00 0.07 9 6 -0.00 -0.00 0.03 -0.24 -0.13 0.00 0.00 0.00 0.07 10 1 -0.00 -0.00 0.17 -0.10 -0.39 -0.00 0.00 0.00 -0.34 11 1 0.00 0.00 -0.39 -0.07 0.21 -0.00 0.00 -0.00 -0.48 12 1 0.00 -0.00 -0.47 0.19 -0.37 0.00 -0.00 0.00 0.26 13 1 0.00 -0.00 -0.63 -0.09 0.06 0.00 0.00 -0.00 0.72 14 8 -0.00 0.00 -0.01 0.00 0.24 -0.00 -0.00 -0.00 -0.02 15 1 -0.00 0.00 0.11 0.02 0.25 -0.00 0.00 -0.00 -0.06 16 8 -0.00 -0.00 -0.09 0.12 0.08 0.00 -0.00 -0.00 -0.01 17 1 -0.04 0.03 0.01 -0.04 0.12 -0.01 -0.01 0.00 0.00 18 1 0.04 -0.03 0.01 -0.04 0.12 0.01 0.01 -0.00 0.00 19 1 -0.00 0.00 0.03 0.30 -0.10 -0.00 -0.00 0.00 0.00 22 23 24 A' A" A" Frequencies -- 970.2427 979.6773 993.5500 Red. masses -- 7.4709 1.3667 1.3129 Frc consts -- 4.1437 0.7729 0.7636 IR Inten -- 15.2120 1.2902 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.22 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 -0.32 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.15 0.32 -0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.01 4 6 -0.11 0.12 0.00 0.00 -0.00 0.04 -0.00 -0.00 0.01 5 6 0.01 -0.03 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 6 6 0.14 0.08 -0.00 -0.00 -0.00 -0.08 0.00 0.00 0.05 7 6 -0.04 0.05 0.00 0.00 -0.00 0.10 -0.00 -0.00 -0.10 8 6 0.02 -0.24 0.00 -0.00 0.00 0.03 0.00 -0.00 0.10 9 6 -0.00 -0.06 -0.00 0.00 0.00 -0.12 -0.00 0.00 -0.08 10 1 -0.03 -0.03 0.00 0.00 0.00 0.67 0.00 0.00 0.50 11 1 0.18 -0.24 -0.00 -0.00 0.00 -0.18 0.00 -0.00 -0.55 12 1 0.02 0.14 -0.00 -0.00 -0.00 -0.56 -0.00 -0.00 0.58 13 1 0.18 0.04 0.00 -0.00 -0.00 0.42 -0.00 0.00 -0.29 14 8 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.06 0.08 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 16 8 0.07 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 1 0.23 -0.08 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.23 -0.08 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.36 -0.22 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 26 27 A' A' A' Frequencies -- 1055.8365 1101.9794 1134.6416 Red. masses -- 2.4006 4.1626 1.9741 Frc consts -- 1.5768 2.9783 1.4974 IR Inten -- 41.3552 123.6775 119.7800 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 0.17 -0.04 0.00 -0.06 0.03 -0.00 2 8 -0.07 0.05 -0.00 -0.17 0.16 -0.00 0.07 -0.08 0.00 3 6 -0.01 -0.00 0.00 0.05 -0.17 0.00 -0.05 0.11 -0.00 4 6 0.02 -0.04 -0.00 0.25 -0.05 -0.00 -0.00 0.08 0.00 5 6 0.05 0.00 0.00 0.08 0.04 0.00 0.08 0.01 -0.00 6 6 -0.08 -0.13 0.00 -0.18 -0.04 -0.00 -0.07 -0.08 0.00 7 6 -0.17 0.03 -0.00 0.13 -0.01 0.00 0.02 0.04 -0.00 8 6 0.08 0.20 0.00 -0.01 0.05 0.00 0.08 -0.02 -0.00 9 6 0.08 -0.03 -0.00 -0.14 -0.02 -0.00 -0.13 -0.01 0.00 10 1 0.31 -0.41 -0.00 -0.38 0.39 0.00 -0.27 0.22 -0.00 11 1 0.35 0.22 -0.00 0.02 0.05 -0.00 0.58 -0.02 0.00 12 1 -0.27 -0.12 0.00 0.29 0.29 0.00 0.24 0.45 -0.00 13 1 0.18 -0.56 -0.00 -0.33 0.20 0.00 0.09 -0.36 -0.00 14 8 -0.00 0.02 0.00 0.01 -0.03 -0.00 -0.01 -0.01 0.00 15 1 -0.04 -0.07 -0.00 -0.06 -0.16 -0.00 -0.09 -0.21 0.00 16 8 -0.00 0.00 0.00 -0.07 0.01 -0.00 -0.00 -0.02 0.00 17 1 0.04 -0.02 0.01 0.09 -0.08 0.05 0.01 -0.05 -0.01 18 1 0.04 -0.02 -0.01 0.09 -0.08 -0.05 0.01 -0.05 0.01 19 1 -0.00 -0.01 -0.00 -0.22 0.05 -0.00 0.03 0.00 0.00 28 29 30 A" A' A' Frequencies -- 1172.3594 1178.6882 1207.0581 Red. masses -- 1.2706 1.1916 1.4979 Frc consts -- 1.0290 0.9754 1.2859 IR Inten -- 0.7665 41.2256 35.6264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.14 0.00 -0.01 -0.00 -0.05 -0.13 0.00 2 8 0.00 -0.00 -0.06 -0.01 0.02 0.00 0.04 0.11 0.00 3 6 0.00 -0.00 0.01 0.02 -0.04 -0.00 0.01 -0.05 -0.00 4 6 -0.00 0.00 0.00 -0.03 0.02 0.00 -0.01 0.02 0.00 5 6 -0.00 0.00 -0.00 -0.01 0.04 -0.00 -0.03 0.03 -0.00 6 6 0.00 -0.00 -0.00 0.02 -0.03 0.00 0.02 -0.01 0.00 7 6 0.00 0.00 -0.00 0.04 0.06 -0.00 0.01 -0.01 -0.00 8 6 -0.00 -0.00 -0.00 -0.06 -0.00 0.00 0.01 -0.01 0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 -0.02 0.01 0.00 10 1 0.00 -0.00 0.00 0.13 -0.26 0.00 -0.11 0.17 -0.00 11 1 -0.00 -0.00 -0.00 -0.51 -0.01 -0.00 0.25 -0.00 0.00 12 1 0.00 0.00 0.00 0.30 0.53 -0.00 -0.04 -0.10 -0.00 13 1 0.00 -0.00 0.00 0.27 -0.42 -0.00 0.06 -0.08 -0.00 14 8 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.02 0.00 15 1 0.00 0.00 -0.02 0.01 0.02 -0.00 0.05 0.12 -0.00 16 8 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 17 1 0.60 -0.23 -0.17 -0.03 0.06 -0.01 -0.17 0.42 -0.10 18 1 -0.60 0.23 -0.17 -0.03 0.06 0.01 -0.17 0.42 0.10 19 1 -0.00 0.00 -0.30 0.05 -0.02 0.00 0.57 -0.25 -0.00 31 32 33 A' A' A' Frequencies -- 1227.3648 1261.5089 1290.9012 Red. masses -- 1.7483 2.2759 4.2547 Frc consts -- 1.5517 2.1339 4.1774 IR Inten -- 68.9164 55.3305 300.1817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.00 0.00 0.01 -0.00 -0.04 0.00 -0.00 2 8 0.04 0.01 0.00 -0.01 -0.00 -0.00 0.05 -0.06 0.00 3 6 -0.06 0.11 -0.00 0.05 -0.09 0.00 -0.11 0.22 -0.00 4 6 0.05 -0.05 0.00 -0.06 0.22 -0.00 0.31 0.05 0.00 5 6 0.14 -0.07 -0.00 0.06 0.16 0.00 -0.09 0.18 -0.00 6 6 -0.08 0.02 0.00 -0.02 0.02 -0.00 -0.03 -0.01 0.00 7 6 -0.03 -0.01 -0.00 0.02 -0.04 0.00 0.08 0.01 -0.00 8 6 -0.01 0.02 -0.00 -0.01 -0.04 0.00 -0.08 0.07 -0.00 9 6 0.01 -0.00 0.00 -0.07 -0.06 -0.00 0.02 -0.17 0.00 10 1 0.20 -0.33 -0.00 0.27 -0.67 0.00 0.04 -0.19 -0.00 11 1 -0.40 0.01 0.00 0.26 -0.05 -0.00 -0.22 0.07 0.00 12 1 0.07 0.19 -0.00 -0.07 -0.21 -0.00 -0.14 -0.38 -0.00 13 1 -0.31 0.39 -0.00 -0.18 0.28 -0.00 0.01 -0.07 -0.00 14 8 0.02 0.05 0.00 0.01 -0.08 -0.00 -0.05 -0.14 0.00 15 1 -0.17 -0.38 0.00 -0.12 -0.33 -0.00 0.29 0.58 -0.00 16 8 -0.01 -0.03 0.00 0.01 0.02 -0.00 -0.06 -0.06 0.00 17 1 -0.03 0.13 -0.06 -0.02 0.01 0.01 0.05 -0.05 -0.03 18 1 -0.03 0.13 0.06 -0.02 0.01 -0.01 0.05 -0.05 0.03 19 1 0.32 -0.13 -0.00 -0.06 0.02 -0.00 0.16 -0.04 -0.00 34 35 36 A' A' A' Frequencies -- 1346.1644 1402.9580 1469.1175 Red. masses -- 3.8794 1.4477 1.1907 Frc consts -- 4.1420 1.6788 1.5141 IR Inten -- 52.7089 23.5730 7.0057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.07 0.06 -0.00 2 8 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 3 6 -0.02 0.04 -0.00 0.00 -0.01 -0.00 0.03 -0.02 -0.00 4 6 -0.11 -0.19 0.00 0.02 -0.03 -0.00 -0.01 -0.02 0.00 5 6 0.11 0.22 -0.00 0.06 -0.02 0.00 -0.01 0.02 -0.00 6 6 -0.12 0.23 -0.00 0.02 0.03 -0.00 0.02 0.00 0.00 7 6 0.01 -0.14 0.00 -0.06 -0.10 -0.00 -0.00 -0.03 -0.00 8 6 0.19 0.00 -0.00 0.03 -0.01 -0.00 -0.03 0.00 -0.00 9 6 -0.09 0.07 0.00 -0.06 0.10 0.00 0.00 0.02 0.00 10 1 -0.14 0.15 0.00 0.18 -0.33 -0.00 0.04 -0.03 -0.00 11 1 -0.47 -0.01 0.00 0.23 -0.00 0.00 0.13 0.01 0.00 12 1 -0.09 -0.35 -0.00 0.19 0.35 0.00 0.06 0.09 -0.00 13 1 0.33 -0.48 -0.00 -0.06 0.16 0.00 0.00 0.04 -0.00 14 8 0.02 -0.11 -0.00 -0.05 -0.02 -0.00 0.00 -0.00 0.00 15 1 0.01 -0.14 0.00 0.28 0.69 0.00 0.00 0.01 0.00 16 8 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 17 1 0.02 -0.03 -0.00 -0.06 0.04 0.03 0.29 -0.41 -0.07 18 1 0.02 -0.03 0.00 -0.06 0.04 -0.03 0.29 -0.41 0.07 19 1 0.04 -0.01 0.00 -0.11 0.03 0.00 0.65 -0.10 0.00 37 38 39 A" A' A' Frequencies -- 1480.6027 1498.0719 1506.9499 Red. masses -- 1.0454 1.0646 2.7439 Frc consts -- 1.3502 1.4077 3.6712 IR Inten -- 10.0900 20.3901 121.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.06 -0.04 -0.03 -0.00 0.03 -0.01 0.00 2 8 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.02 -0.00 3 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.04 0.06 0.00 4 6 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.08 -0.14 -0.00 5 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.22 0.00 6 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.10 -0.07 -0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.10 0.00 8 6 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.13 0.09 0.00 9 6 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.13 -0.04 -0.00 10 1 -0.00 0.00 0.00 0.03 -0.02 0.00 -0.05 0.30 0.00 11 1 -0.00 -0.00 -0.00 0.08 0.00 -0.00 0.33 0.11 -0.00 12 1 -0.00 -0.00 0.00 0.03 0.04 0.00 0.26 0.46 0.00 13 1 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.17 0.39 -0.00 14 8 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.05 -0.00 15 1 0.00 0.00 0.00 -0.01 -0.03 -0.00 -0.09 -0.28 0.00 16 8 0.00 -0.00 0.00 0.01 0.01 -0.00 0.03 0.00 -0.00 17 1 0.08 -0.47 0.07 0.48 0.25 -0.40 -0.16 0.05 0.09 18 1 -0.08 0.47 0.07 0.48 0.25 0.40 -0.16 0.05 -0.09 19 1 -0.00 0.00 0.73 -0.29 0.04 0.00 -0.10 0.01 -0.00 40 41 42 A' A' A' Frequencies -- 1518.2048 1615.8881 1655.5527 Red. masses -- 2.1725 4.7793 5.4302 Frc consts -- 2.9503 7.3525 8.7691 IR Inten -- 37.3518 54.8409 129.0200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 2 8 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 3 6 0.03 -0.03 -0.00 -0.02 0.01 -0.00 0.07 -0.00 -0.00 4 6 -0.09 0.08 0.00 -0.15 -0.17 0.00 -0.14 0.14 0.00 5 6 0.10 0.04 -0.00 0.25 0.09 -0.00 0.23 -0.16 -0.00 6 6 0.04 -0.12 0.00 -0.09 -0.18 0.00 -0.17 0.24 0.00 7 6 -0.10 0.03 -0.00 0.18 0.30 -0.00 0.07 -0.14 -0.00 8 6 0.16 0.05 0.00 -0.17 -0.11 0.00 -0.23 0.10 0.00 9 6 0.00 -0.13 0.00 0.04 0.11 0.00 0.21 -0.23 0.00 10 1 -0.28 0.35 -0.00 0.14 -0.06 -0.00 -0.13 0.39 -0.00 11 1 -0.53 0.05 0.00 0.15 -0.12 0.00 0.28 0.12 0.00 12 1 -0.09 0.10 -0.00 -0.25 -0.47 -0.00 0.19 0.03 -0.00 13 1 -0.25 0.34 -0.00 -0.23 0.00 -0.00 0.16 -0.31 -0.00 14 8 -0.04 -0.02 0.00 -0.05 -0.03 0.00 -0.04 0.01 0.00 15 1 0.14 0.38 -0.00 0.18 0.48 0.00 0.15 0.39 0.00 16 8 -0.00 0.00 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 17 1 0.13 -0.02 -0.08 0.03 -0.01 -0.01 0.03 -0.00 -0.02 18 1 0.13 -0.02 0.08 0.03 -0.01 0.01 0.03 -0.00 0.02 19 1 0.04 0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 43 44 45 A' A' A" Frequencies -- 1765.7162 3058.9825 3135.8448 Red. masses -- 11.3299 1.0282 1.1078 Frc consts -- 20.8123 5.6689 6.4183 IR Inten -- 327.6904 33.4663 11.6776 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.04 0.01 -0.00 0.00 0.00 -0.10 2 8 -0.04 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.69 0.34 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.08 -0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.04 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.03 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 0.02 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.01 0.07 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.09 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 0.03 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.02 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 8 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.07 -0.18 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 16 8 -0.42 -0.24 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.03 0.13 0.02 0.31 0.16 0.51 0.36 0.20 0.57 18 1 -0.03 0.13 -0.02 0.31 0.16 -0.51 -0.36 -0.20 0.57 19 1 -0.23 0.06 -0.00 -0.10 -0.48 -0.00 -0.00 -0.00 -0.02 46 47 48 A' A' A' Frequencies -- 3156.7293 3168.2312 3185.8731 Red. masses -- 1.1078 1.0871 1.0895 Frc consts -- 6.5038 6.4292 6.5153 IR Inten -- 9.5134 4.7111 6.9086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -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 0.02 0.01 -0.00 -0.03 -0.02 -0.00 7 6 -0.00 0.00 -0.00 -0.07 0.04 -0.00 0.02 -0.01 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.07 -0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.02 -0.00 10 1 -0.00 -0.00 -0.00 -0.09 -0.05 -0.00 -0.37 -0.22 0.00 11 1 -0.00 0.00 0.00 -0.01 0.38 -0.00 -0.01 0.77 -0.00 12 1 0.00 -0.00 0.00 0.76 -0.42 -0.00 -0.22 0.12 0.00 13 1 -0.00 -0.00 0.00 -0.25 -0.15 0.00 0.34 0.21 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 0.17 0.08 0.29 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.17 0.08 -0.29 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.18 0.85 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 49 50 51 A' A' A' Frequencies -- 3193.3356 3201.9476 3654.0108 Red. masses -- 1.0935 1.0949 1.0652 Frc consts -- 6.5701 6.6135 8.3794 IR Inten -- 4.3304 6.3615 326.6354 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 -0.06 -0.04 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 7 6 -0.03 0.02 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 8 6 0.00 0.01 0.00 0.00 -0.04 0.00 -0.00 -0.00 0.00 9 6 -0.02 -0.01 0.00 -0.06 -0.04 0.00 -0.00 -0.00 0.00 10 1 0.28 0.16 -0.00 0.72 0.41 -0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.13 -0.00 -0.01 0.49 0.00 -0.00 0.00 -0.00 12 1 0.34 -0.19 -0.00 -0.15 0.08 -0.00 0.00 -0.00 -0.00 13 1 0.72 0.45 -0.00 -0.14 -0.09 -0.00 -0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.03 0.00 15 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.90 -0.42 -0.00 16 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 152.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 794.852274 2177.374588 2960.854439 X 0.818230 0.574891 0.000000 Y -0.574891 0.818230 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) 0.10897 0.03978 0.02925 Rotational constants (GHZ): 2.27054 0.82886 0.60953 Zero-point vibrational energy 387519.7 (Joules/Mol) 92.61943 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.06 142.28 195.23 248.14 265.91 (Kelvin) 373.50 475.35 507.24 572.20 641.62 778.33 779.67 813.46 883.23 963.95 1022.29 1106.03 1154.90 1158.17 1244.76 1268.56 1395.96 1409.54 1429.50 1519.11 1585.50 1632.50 1686.76 1695.87 1736.69 1765.90 1815.03 1857.32 1936.83 2018.54 2113.73 2130.26 2155.39 2168.16 2184.36 2324.90 2381.97 2540.47 4401.19 4511.78 4541.83 4558.38 4583.76 4594.50 4606.89 5257.31 Zero-point correction= 0.147598 (Hartree/Particle) Thermal correction to Energy= 0.157298 Thermal correction to Enthalpy= 0.158242 Thermal correction to Gibbs Free Energy= 0.112180 Sum of electronic and zero-point Energies= -535.376523 Sum of electronic and thermal Energies= -535.366824 Sum of electronic and thermal Enthalpies= -535.365880 Sum of electronic and thermal Free Energies= -535.411941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.706 36.440 96.945 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.017 Vibrational 96.928 30.479 25.961 Vibration 1 0.596 1.975 4.581 Vibration 2 0.604 1.950 3.476 Vibration 3 0.614 1.918 2.864 Vibration 4 0.626 1.876 2.408 Vibration 5 0.631 1.861 2.279 Vibration 6 0.668 1.747 1.665 Vibration 7 0.713 1.615 1.258 Vibration 8 0.729 1.570 1.155 Vibration 9 0.764 1.475 0.971 Vibration 10 0.805 1.370 0.808 Vibration 11 0.896 1.159 0.563 Vibration 12 0.897 1.157 0.561 Vibration 13 0.921 1.106 0.513 Vibration 14 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.251566D-51 -51.599348 -118.811888 Total V=0 0.195511D+17 16.291171 37.511808 Vib (Bot) 0.421276D-65 -65.375434 -150.532499 Vib (Bot) 1 0.366673D+01 0.564279 1.299301 Vib (Bot) 2 0.207583D+01 0.317191 0.730359 Vib (Bot) 3 0.150020D+01 0.176148 0.405595 Vib (Bot) 4 0.116753D+01 0.067270 0.154894 Vib (Bot) 5 0.108494D+01 0.035407 0.081528 Vib (Bot) 6 0.748362D+00 -0.125888 -0.289868 Vib (Bot) 7 0.565410D+00 -0.247636 -0.570204 Vib (Bot) 8 0.522460D+00 -0.281947 -0.649207 Vib (Bot) 9 0.448925D+00 -0.347827 -0.800900 Vib (Bot) 10 0.385805D+00 -0.413632 -0.952424 Vib (Bot) 11 0.292604D+00 -0.533719 -1.228934 Vib (Bot) 12 0.291848D+00 -0.534844 -1.231523 Vib (Bot) 13 0.273455D+00 -0.563114 -1.296617 Vib (Bot) 14 0.239764D+00 -0.620216 -1.428100 Vib (V=0) 0.327405D+03 2.515085 5.791197 Vib (V=0) 1 0.420067D+01 0.623318 1.435243 Vib (V=0) 2 0.263519D+01 0.420813 0.968957 Vib (V=0) 3 0.208132D+01 0.318340 0.733004 Vib (V=0) 4 0.177009D+01 0.247996 0.571032 Vib (V=0) 5 0.169461D+01 0.229071 0.527455 Vib (V=0) 6 0.140003D+01 0.146136 0.336491 Vib (V=0) 7 0.125478D+01 0.098567 0.226958 Vib (V=0) 8 0.122316D+01 0.087484 0.201440 Vib (V=0) 9 0.117196D+01 0.068914 0.158680 Vib (V=0) 10 0.113154D+01 0.053671 0.123581 Vib (V=0) 11 0.107932D+01 0.033152 0.076336 Vib (V=0) 12 0.107894D+01 0.032999 0.075982 Vib (V=0) 13 0.106989D+01 0.029340 0.067558 Vib (V=0) 14 0.105451D+01 0.023053 0.053081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736923D+08 7.867422 18.115409 Rotational 0.810334D+06 5.908664 13.605201 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007509 -0.000000000 0.000007052 2 8 -0.000017647 0.000000000 0.000064260 3 6 -0.000034834 0.000000000 -0.000031130 4 6 -0.000019186 0.000000000 0.000005996 5 6 0.000034468 -0.000000000 0.000010859 6 6 0.000003201 -0.000000000 -0.000004768 7 6 0.000002217 -0.000000000 0.000003298 8 6 -0.000002306 0.000000000 0.000004334 9 6 0.000001763 -0.000000000 -0.000000081 10 1 -0.000002378 0.000000000 0.000000850 11 1 -0.000000559 0.000000000 -0.000001021 12 1 -0.000002294 0.000000000 0.000000431 13 1 -0.000001405 0.000000000 -0.000001081 14 8 0.000014165 0.000000000 -0.000070149 15 1 -0.000004039 0.000000000 0.000000165 16 8 0.000025520 -0.000000000 0.000005143 17 1 -0.000008374 -0.000006561 0.000001999 18 1 -0.000008374 0.000006561 0.000001999 19 1 0.000012550 -0.000000000 0.000001843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070149 RMS 0.000016082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134781 RMS 0.000031355 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 --- 0.00237 0.00438 0.01094 0.01645 0.01750 Eigenvalues --- 0.01810 0.01994 0.02073 0.02384 0.02702 Eigenvalues --- 0.02809 0.02904 0.03559 0.06983 0.08240 Eigenvalues --- 0.08404 0.10825 0.11314 0.12259 0.12348 Eigenvalues --- 0.12576 0.17776 0.18444 0.18651 0.19239 Eigenvalues --- 0.19487 0.19827 0.20625 0.21854 0.23165 Eigenvalues --- 0.25555 0.28417 0.33125 0.33687 0.33998 Eigenvalues --- 0.34442 0.34942 0.35611 0.35943 0.36013 Eigenvalues --- 0.36055 0.37268 0.40624 0.41495 0.44179 Eigenvalues --- 0.46442 0.46795 0.49871 0.52157 0.73674 Eigenvalues --- 0.84867 Angle between quadratic step and forces= 16.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035914 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.53D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72506 -0.00001 0.00000 -0.00003 -0.00003 2.72503 R2 2.05736 -0.00001 0.00000 -0.00003 -0.00003 2.05733 R3 2.05736 -0.00001 0.00000 -0.00003 -0.00003 2.05733 R4 2.05397 -0.00001 0.00000 -0.00003 -0.00003 2.05394 R5 2.58992 -0.00002 0.00000 -0.00003 -0.00003 2.58990 R6 2.79661 -0.00005 0.00000 -0.00006 -0.00006 2.79655 R7 2.27895 0.00002 0.00000 0.00001 0.00001 2.27896 R8 2.66804 -0.00009 0.00000 -0.00007 -0.00007 2.66797 R9 2.65438 -0.00001 0.00000 -0.00001 -0.00001 2.65437 R10 2.64298 -0.00001 0.00000 -0.00001 -0.00001 2.64296 R11 2.55429 0.00002 0.00000 0.00001 0.00001 2.55430 R12 2.61161 0.00001 0.00000 0.00001 0.00001 2.61162 R13 2.04577 0.00000 0.00000 0.00000 0.00000 2.04578 R14 2.64086 0.00001 0.00000 0.00001 0.00001 2.64087 R15 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R16 2.60783 0.00001 0.00000 0.00001 0.00001 2.60784 R17 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R18 2.04492 -0.00000 0.00000 -0.00000 -0.00000 2.04492 R19 1.83730 -0.00000 0.00000 -0.00000 -0.00000 1.83730 A1 1.92198 0.00000 0.00000 0.00002 0.00002 1.92200 A2 1.92198 0.00000 0.00000 0.00002 0.00002 1.92200 A3 1.84111 -0.00000 0.00000 0.00001 0.00001 1.84111 A4 1.91024 0.00000 0.00000 0.00005 0.00005 1.91029 A5 1.93389 -0.00000 0.00000 -0.00004 -0.00004 1.93384 A6 1.93389 -0.00000 0.00000 -0.00004 -0.00004 1.93384 A7 2.02147 0.00001 0.00000 0.00003 0.00003 2.02150 A8 1.97756 -0.00013 0.00000 -0.00018 -0.00018 1.97738 A9 2.11733 0.00008 0.00000 0.00012 0.00012 2.11744 A10 2.18830 0.00004 0.00000 0.00006 0.00006 2.18836 A11 2.18163 -0.00013 0.00000 -0.00020 -0.00020 2.18143 A12 2.02969 0.00010 0.00000 0.00015 0.00015 2.02985 A13 2.07186 0.00003 0.00000 0.00004 0.00004 2.07191 A14 2.08386 0.00001 0.00000 0.00001 0.00001 2.08387 A15 2.17093 -0.00009 0.00000 -0.00013 -0.00013 2.17080 A16 2.02840 0.00008 0.00000 0.00012 0.00012 2.02852 A17 2.10483 -0.00002 0.00000 -0.00003 -0.00003 2.10480 A18 2.05887 0.00001 0.00000 0.00001 0.00001 2.05889 A19 2.11948 0.00001 0.00000 0.00001 0.00001 2.11949 A20 2.10516 -0.00000 0.00000 0.00001 0.00001 2.10517 A21 2.08314 -0.00000 0.00000 -0.00001 -0.00001 2.08313 A22 2.09488 0.00000 0.00000 0.00001 0.00001 2.09489 A23 2.07919 -0.00000 0.00000 0.00001 0.00001 2.07920 A24 2.10372 0.00000 0.00000 0.00000 0.00000 2.10373 A25 2.10027 0.00000 0.00000 -0.00001 -0.00001 2.10026 A26 2.12147 -0.00002 0.00000 -0.00004 -0.00004 2.12143 A27 2.04982 0.00001 0.00000 0.00002 0.00002 2.04984 A28 2.11190 0.00001 0.00000 0.00002 0.00002 2.11192 A29 1.89606 0.00001 0.00000 0.00001 0.00001 1.89607 D1 -1.05409 -0.00000 0.00000 -0.00004 -0.00004 -1.05413 D2 1.05409 0.00000 0.00000 0.00004 0.00004 1.05413 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.000135 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-5.687650D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.442 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3705 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4799 -DE/DX = -0.0001 ! ! R7 R(3,16) 1.206 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4119 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.4046 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,14) 1.3517 -DE/DX = 0.0 ! ! R12 R(6,7) 1.382 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0826 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3975 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0838 -DE/DX = 0.0 ! ! R16 R(8,9) 1.38 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0823 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0821 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9723 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.1213 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.1213 -DE/DX = 0.0 ! ! A3 A(2,1,19) 105.4877 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.4488 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.8036 -DE/DX = 0.0 ! ! A6 A(18,1,19) 110.8036 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8215 -DE/DX = 0.0 ! ! A8 A(2,3,4) 113.3058 -DE/DX = -0.0001 ! ! A9 A(2,3,16) 121.3139 -DE/DX = 0.0001 ! ! A10 A(4,3,16) 125.3803 -DE/DX = 0.0 ! ! A11 A(3,4,5) 124.998 -DE/DX = -0.0001 ! ! A12 A(3,4,9) 116.2929 -DE/DX = 0.0001 ! ! A13 A(5,4,9) 118.7091 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.3961 -DE/DX = 0.0 ! ! A15 A(4,5,14) 124.3852 -DE/DX = -0.0001 ! ! A16 A(6,5,14) 116.2187 -DE/DX = 0.0001 ! ! A17 A(5,6,7) 120.5979 -DE/DX = 0.0 ! ! A18 A(5,6,13) 117.9648 -DE/DX = 0.0 ! ! A19 A(7,6,13) 121.4373 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6169 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.3551 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.0281 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.1289 -DE/DX = 0.0 ! ! A24 A(7,8,11) 120.5343 -DE/DX = 0.0 ! ! A25 A(9,8,11) 120.3368 -DE/DX = 0.0 ! ! A26 A(4,9,8) 121.5511 -DE/DX = 0.0 ! ! A27 A(4,9,10) 117.4461 -DE/DX = 0.0 ! ! A28 A(8,9,10) 121.0028 -DE/DX = 0.0 ! ! A29 A(5,14,15) 108.6364 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -60.3947 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) 60.3947 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,16) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D8 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D9 D(16,3,4,9) 0.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,14,15) 0.0 -DE/DX = 0.0 ! ! D23 D(6,5,14,15) 180.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D26 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D28 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D31 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D32 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D34 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D35 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.434546D+00 0.110451D+01 0.368424D+01 x -0.389111D+00 -0.989021D+00 -0.329902D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.193451D+00 -0.491703D+00 -0.164014D+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 0.107289D+03 0.158986D+02 0.176896D+02 aniso 0.738521D+02 0.109438D+02 0.121766D+02 xx 0.114491D+03 0.169658D+02 0.188770D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.618951D+02 0.917191D+01 0.102051D+02 zx 0.569716D+01 0.844232D+00 0.939335D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.145482D+03 0.215582D+02 0.239867D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00001173 -0.00000000 0.00089545 8 -2.44030372 -0.00000001 -1.21188597 6 -2.41296442 -0.00000001 -3.80166492 6 -4.96956216 -0.00000001 -4.93516225 6 -7.25432798 -0.00000002 -3.55737403 6 -9.55437164 -0.00000002 -4.85934051 6 -9.60383984 -0.00000002 -7.47048066 6 -7.35701735 -0.00000002 -8.85826646 6 -5.07989522 -0.00000002 -7.58724996 1 -3.30588393 -0.00000001 -8.60440272 1 -7.39870534 -0.00000002 -10.90311236 1 -11.40765132 -0.00000003 -8.44050408 1 -11.27932569 -0.00000003 -3.75946399 8 -7.40108965 -0.00000002 -1.00730217 1 -5.69673724 -0.00000002 -0.32111213 8 -0.45358623 -0.00000001 -4.96547728 1 1.05853615 -1.67959257 -0.53874827 1 1.05853614 1.67959256 -0.53874827 1 -0.38974479 -0.00000001 2.01754776 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.434546D+00 0.110451D+01 0.368424D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.434546D+00 0.110451D+01 0.368424D+01 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 0.107289D+03 0.158986D+02 0.176896D+02 aniso 0.738521D+02 0.109438D+02 0.121766D+02 xx 0.134798D+03 0.199750D+02 0.222252D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.618951D+02 0.917191D+01 0.102051D+02 zx 0.157931D+02 0.234030D+01 0.260393D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.125175D+03 0.185490D+02 0.206385D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C8H8O3\BESSELMAN\25-Dec -2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H8O3 UW-Bootcamp methyl salicylate\\0,1\C,-0.000421546 1,0.0000000025,-0.0002165062\O,-0.000634493,0.0000000018,1.4418256786\ C,1.2329657527,-0.0000000015,2.0389675517\C,1.16779063,-0.0000000021,3 .5174321459\C,-0.0233125166,0.0000000004,4.2754847654\C,0.0517796651,- 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IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 1 hours 57 minutes 14.1 seconds. Elapsed time: 0 days 0 hours 9 minutes 47.2 seconds. File lengths (MBytes): RWF= 196 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 15:34:42 2021.