Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198895/Gau-1541505.inp" -scrdir="/scratch/webmo-1704971/198895/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1541506. 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 21-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C7H5O(+1) benzoylium -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 6 A7 1 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.17 B9 1.09 B10 1.09 B11 1.09 B12 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 151.2886 A8 120. A9 120. A10 120. A11 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,12) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,11) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,10) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.17 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,13) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,13) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 L(5,8,9,7,-1) 180.0 estimate D2E/DX2 ! ! A20 L(5,8,9,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 180.0 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(13,1,2,12) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(13,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 180.0 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(12,2,3,11) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(11,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(11,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 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= 67 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 8 0 4.814235 0.000000 -1.355000 10 1 0 3.411274 0.000000 1.969500 11 1 0 1.233653 0.000000 3.226750 12 1 0 -0.943968 0.000000 1.969500 13 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 O 5.001288 5.559000 5.001288 3.637815 2.710000 10 H 3.939000 3.454536 2.184034 1.090000 2.184034 11 H 3.454536 2.184034 1.090000 2.184034 3.454536 12 H 2.184034 1.090000 2.184034 3.454536 3.939000 13 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 O 3.637815 3.608407 1.170000 0.000000 10 H 3.454536 4.355242 2.767081 3.608407 0.000000 11 H 3.939000 5.029000 4.750285 5.814895 2.514500 12 H 3.454536 4.355242 5.479000 6.649000 4.355242 13 H 2.184034 2.514500 4.750285 5.814895 5.029000 11 12 13 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 Stoichiometry C7H5O(1+) Framework group C2V[C2(HCCCO),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.233653 -1.591314 2 6 0 0.000000 0.000000 -2.303564 3 6 0 -0.000000 -1.233653 -1.591314 4 6 0 0.000000 -1.233653 -0.166814 5 6 0 -0.000000 -0.000000 0.545436 6 6 0 0.000000 1.233653 -0.166814 7 1 0 -0.000000 2.177621 0.378186 8 6 0 -0.000000 -0.000000 2.085436 9 8 0 -0.000000 -0.000000 3.255436 10 1 0 -0.000000 -2.177621 0.378186 11 1 0 0.000000 -2.177621 -2.136314 12 1 0 0.000000 0.000000 -3.393564 13 1 0 0.000000 2.177621 -2.136314 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 1.3620667 1.0910456 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 104 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.2854457281 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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= 246 RedAO= T EigKep= 4.03D-06 NBF= 104 26 43 73 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 104 26 43 73 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 (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (B1) (A2) Virtual (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (B1) (B1) (B2) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -344.762725228 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (A2) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A2) (B1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.47472 -10.58752 -10.45836 -10.40661 -10.40660 Alpha occ. eigenvalues -- -10.38946 -10.38248 -10.38246 -1.38085 -1.06831 Alpha occ. eigenvalues -- -0.97920 -0.94903 -0.86272 -0.81459 -0.78317 Alpha occ. eigenvalues -- -0.74427 -0.70047 -0.69976 -0.69108 -0.65412 Alpha occ. eigenvalues -- -0.63883 -0.62286 -0.57425 -0.56368 -0.55175 Alpha occ. eigenvalues -- -0.47573 -0.45442 Alpha virt. eigenvalues -- -0.30419 -0.29424 -0.21790 -0.18981 -0.18584 Alpha virt. eigenvalues -- -0.11826 -0.11090 -0.10521 -0.09313 -0.09098 Alpha virt. eigenvalues -- -0.08201 -0.06984 -0.06349 -0.05287 -0.04839 Alpha virt. eigenvalues -- -0.04637 -0.04593 -0.03111 -0.00645 -0.00580 Alpha virt. eigenvalues -- -0.00550 0.00529 0.00647 0.01702 0.02406 Alpha virt. eigenvalues -- 0.02636 0.03822 0.04369 0.05978 0.06894 Alpha virt. eigenvalues -- 0.06969 0.07266 0.07623 0.08429 0.09300 Alpha virt. eigenvalues -- 0.10251 0.10603 0.12763 0.13489 0.13531 Alpha virt. eigenvalues -- 0.14091 0.14199 0.14452 0.15076 0.15717 Alpha virt. eigenvalues -- 0.17920 0.20318 0.24373 0.26648 0.29731 Alpha virt. eigenvalues -- 0.30636 0.31779 0.33582 0.34088 0.34307 Alpha virt. eigenvalues -- 0.36110 0.36512 0.36816 0.36947 0.37157 Alpha virt. eigenvalues -- 0.39222 0.40134 0.41063 0.43462 0.45983 Alpha virt. eigenvalues -- 0.46247 0.46513 0.47124 0.48221 0.49251 Alpha virt. eigenvalues -- 0.50110 0.50291 0.51134 0.51775 0.55418 Alpha virt. eigenvalues -- 0.55819 0.57305 0.58528 0.61208 0.61764 Alpha virt. eigenvalues -- 0.63080 0.63239 0.64711 0.64906 0.65914 Alpha virt. eigenvalues -- 0.66248 0.70296 0.70426 0.74937 0.81311 Alpha virt. eigenvalues -- 0.84749 0.85430 0.86550 0.90266 0.90831 Alpha virt. eigenvalues -- 0.92588 0.95335 1.01078 1.01762 1.02381 Alpha virt. eigenvalues -- 1.03069 1.04277 1.06395 1.09784 1.11071 Alpha virt. eigenvalues -- 1.12028 1.12820 1.14348 1.15383 1.18552 Alpha virt. eigenvalues -- 1.28475 1.30063 1.30193 1.33449 1.33558 Alpha virt. eigenvalues -- 1.33800 1.39156 1.39792 1.41780 1.46197 Alpha virt. eigenvalues -- 1.48728 1.49515 1.55893 1.57668 1.67861 Alpha virt. eigenvalues -- 1.73392 1.78663 1.85442 1.86925 1.89741 Alpha virt. eigenvalues -- 2.02945 2.05617 2.06774 2.11061 2.12345 Alpha virt. eigenvalues -- 2.28318 2.31241 2.39027 2.42417 2.44618 Alpha virt. eigenvalues -- 2.45604 2.51590 2.52978 2.54469 2.57242 Alpha virt. eigenvalues -- 2.58208 2.61771 2.62778 2.63073 2.63754 Alpha virt. eigenvalues -- 2.65874 2.65888 2.73928 2.79037 2.85833 Alpha virt. eigenvalues -- 2.86573 2.86762 2.91822 2.94113 2.94368 Alpha virt. eigenvalues -- 2.98414 2.98973 3.02480 3.08554 3.09329 Alpha virt. eigenvalues -- 3.10827 3.12206 3.12382 3.16362 3.16701 Alpha virt. eigenvalues -- 3.18247 3.23500 3.24956 3.28566 3.31870 Alpha virt. eigenvalues -- 3.33188 3.34345 3.35966 3.36431 3.37279 Alpha virt. eigenvalues -- 3.38487 3.40100 3.47320 3.49173 3.49195 Alpha virt. eigenvalues -- 3.53896 3.54356 3.56337 3.61826 3.64348 Alpha virt. eigenvalues -- 3.65595 3.70588 3.71038 3.75094 3.77253 Alpha virt. eigenvalues -- 3.84735 3.87357 4.21702 4.26422 4.36119 Alpha virt. eigenvalues -- 4.53636 4.53638 4.76117 4.82227 4.96183 Alpha virt. eigenvalues -- 5.73173 6.43550 6.44723 6.79418 6.87889 Alpha virt. eigenvalues -- 6.91792 23.44048 23.71140 23.71199 23.77636 Alpha virt. eigenvalues -- 23.80673 23.82877 23.84555 49.73545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.365610 0.326415 0.289317 -0.374686 0.371362 0.044938 2 C 0.326415 4.946118 0.326415 0.157648 -0.355021 0.157648 3 C 0.289317 0.326415 5.365610 0.044938 0.371362 -0.374686 4 C -0.374686 0.157648 0.044938 5.802598 -0.117248 0.074726 5 C 0.371362 -0.355021 0.371362 -0.117248 5.946049 -0.117248 6 C 0.044938 0.157648 -0.374686 0.074726 -0.117248 5.802598 7 H -0.008295 0.014385 -0.000810 0.005863 -0.061334 0.407033 8 C -0.364394 0.107068 -0.364394 0.418906 -1.264847 0.418906 9 O 0.009623 -0.003560 0.009623 -0.041038 0.275201 -0.041038 10 H -0.000810 0.014385 -0.008295 0.407033 -0.061334 0.005863 11 H 0.017687 -0.048597 0.414548 -0.043550 0.016543 -0.007049 12 H -0.059399 0.425025 -0.059399 0.019481 0.001912 0.019481 13 H 0.414548 -0.048597 0.017687 -0.007049 0.016543 -0.043550 7 8 9 10 11 12 1 C -0.008295 -0.364394 0.009623 -0.000810 0.017687 -0.059399 2 C 0.014385 0.107068 -0.003560 0.014385 -0.048597 0.425025 3 C -0.000810 -0.364394 0.009623 -0.008295 0.414548 -0.059399 4 C 0.005863 0.418906 -0.041038 0.407033 -0.043550 0.019481 5 C -0.061334 -1.264847 0.275201 -0.061334 0.016543 0.001912 6 C 0.407033 0.418906 -0.041038 0.005863 -0.007049 0.019481 7 H 0.496675 -0.010169 0.002257 -0.000219 0.000040 -0.000199 8 C -0.010169 7.020434 0.024988 -0.010169 0.001519 0.001092 9 O 0.002257 0.024988 7.770339 0.002257 -0.000008 -0.000003 10 H -0.000219 -0.010169 0.002257 0.496675 -0.003847 -0.000199 11 H 0.000040 0.001519 -0.000008 -0.003847 0.500014 -0.003324 12 H -0.000199 0.001092 -0.000003 -0.000199 -0.003324 0.499091 13 H -0.003847 0.001519 -0.000008 0.000040 -0.000194 -0.003324 13 1 C 0.414548 2 C -0.048597 3 C 0.017687 4 C -0.007049 5 C 0.016543 6 C -0.043550 7 H -0.003847 8 C 0.001519 9 O -0.000008 10 H 0.000040 11 H -0.000194 12 H -0.003324 13 H 0.500014 Mulliken charges: 1 1 C -0.031916 2 C -0.019333 3 C -0.031916 4 C -0.347622 5 C 0.978061 6 C -0.347622 7 H 0.158620 8 C 0.019543 9 O -0.008633 10 H 0.158620 11 H 0.156218 12 H 0.159761 13 H 0.156218 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.124302 2 C 0.140429 3 C 0.124302 4 C -0.189002 5 C 0.978061 6 C -0.189002 8 C 0.019543 9 O -0.008633 Electronic spatial extent (au): = 972.1632 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.2711 Tot= 0.2711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1832 YY= -31.6415 ZZ= -21.0627 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2207 YY= 1.3209 ZZ= 11.8998 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -3.4886 XYY= 0.0000 XXY= 0.0000 XXZ= 8.6475 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.3770 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.1310 YYYY= -236.6976 ZZZZ= -717.5256 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -62.9824 XXZZ= -159.1603 YYZZ= -163.6898 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.002854457281D+02 E-N=-1.391286959427D+03 KE= 3.424692971704D+02 Symmetry A1 KE= 2.493461104242D+02 Symmetry A2 KE= 2.286289801187D+00 Symmetry B1 KE= 8.503162781119D+00 Symmetry B2 KE= 8.233373416385D+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 0.027385906 -0.000000000 0.007201201 2 6 0.021221812 0.000000000 -0.012252419 3 6 0.007456530 -0.000000000 -0.027317491 4 6 -0.009387699 0.000000000 0.011031875 5 6 0.029930307 -0.000000000 -0.017280271 6 6 -0.014247734 0.000000000 0.002614049 7 1 -0.001272472 -0.000000000 0.005121674 8 6 0.019331455 0.000000000 -0.011161021 9 8 -0.088350020 0.000000000 0.051008908 10 1 -0.005071735 -0.000000000 -0.001458844 11 1 0.002277281 0.000000000 -0.005961256 12 1 0.004425131 -0.000000000 -0.002554850 13 1 0.006301239 0.000000000 0.001008445 ------------------------------------------------------------------- Cartesian Forces: Max 0.088350020 RMS 0.019537889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102017816 RMS 0.019887852 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04734 Eigenvalues --- 0.04734 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38584 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 1.21467 RFO step: Lambda=-4.17688914D-02 EMin= 1.76466778D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.07065401 RMS(Int)= 0.00387392 Iteration 2 RMS(Cart)= 0.00502038 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000075 ClnCor: largest displacement from symmetrization is 3.80D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02175 0.00000 -0.04539 -0.04539 2.64652 R2 2.69191 -0.03988 0.00000 -0.08150 -0.08150 2.61041 R3 2.05980 -0.00596 0.00000 -0.01436 -0.01436 2.04544 R4 2.69191 -0.02175 0.00000 -0.04539 -0.04539 2.64652 R5 2.05980 -0.00511 0.00000 -0.01231 -0.01231 2.04749 R6 2.69191 -0.03988 0.00000 -0.08150 -0.08150 2.61041 R7 2.05980 -0.00596 0.00000 -0.01436 -0.01436 2.04544 R8 2.69191 -0.01676 0.00000 -0.03333 -0.03333 2.65859 R9 2.05980 -0.00512 0.00000 -0.01234 -0.01234 2.04746 R10 2.69191 -0.01676 0.00000 -0.03333 -0.03333 2.65859 R11 2.91018 -0.07970 0.00000 -0.22901 -0.22901 2.68117 R12 2.05980 -0.00512 0.00000 -0.01234 -0.01234 2.04746 R13 2.21098 -0.10202 0.00000 -0.07629 -0.07629 2.13469 A1 2.09440 0.00043 0.00000 0.00093 0.00093 2.09533 A2 2.09440 0.00213 0.00000 0.01045 0.01045 2.10485 A3 2.09440 -0.00256 0.00000 -0.01139 -0.01139 2.08301 A4 2.09440 0.00702 0.00000 0.02286 0.02287 2.11726 A5 2.09440 -0.00351 0.00000 -0.01143 -0.01143 2.08296 A6 2.09440 -0.00351 0.00000 -0.01143 -0.01143 2.08296 A7 2.09440 0.00043 0.00000 0.00093 0.00093 2.09533 A8 2.09440 0.00213 0.00000 0.01045 0.01045 2.10485 A9 2.09440 -0.00256 0.00000 -0.01139 -0.01139 2.08301 A10 2.09440 -0.01214 0.00000 -0.04077 -0.04077 2.05363 A11 2.09440 0.00476 0.00000 0.01428 0.01428 2.10868 A12 2.09440 0.00738 0.00000 0.02649 0.02649 2.12088 A13 2.09440 0.01638 0.00000 0.05680 0.05680 2.15119 A14 2.09440 -0.00819 0.00000 -0.02840 -0.02840 2.06600 A15 2.09440 -0.00819 0.00000 -0.02840 -0.02840 2.06600 A16 2.09440 -0.01214 0.00000 -0.04077 -0.04077 2.05363 A17 2.09440 0.00476 0.00000 0.01428 0.01428 2.10868 A18 2.09440 0.00738 0.00000 0.02649 0.02649 2.12088 A19 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 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 Item Value Threshold Converged? Maximum Force 0.102018 0.000450 NO RMS Force 0.019888 0.000300 NO Maximum Displacement 0.324171 0.001800 NO RMS Displacement 0.075191 0.001200 NO Predicted change in Energy=-2.268768D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050092 0.000000 -0.014054 2 6 0 0.066104 0.000000 1.386335 3 6 0 1.270870 0.000000 2.100396 4 6 0 2.475623 0.000000 1.424560 5 6 0 2.435674 -0.000000 0.018263 6 6 0 1.237759 -0.000000 -0.719482 7 1 0 1.239832 -0.000000 -1.802949 8 6 0 3.664402 -0.000000 -0.691144 9 8 0 4.642692 -0.000000 -1.255959 10 1 0 3.414969 0.000000 1.964498 11 1 0 1.269810 0.000000 3.182794 12 1 0 -0.872221 0.000000 1.928077 13 1 0 -0.887822 -0.000000 -0.554335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400480 0.000000 3 C 2.441556 1.400480 0.000000 4 C 2.820072 2.409822 1.381370 0.000000 5 C 2.385800 2.736143 2.385800 1.406864 0.000000 6 C 1.381370 2.409822 2.820072 2.475726 1.406864 7 H 2.148401 3.398407 3.903468 3.456008 2.178727 8 C 3.677185 4.154957 3.677185 2.426808 1.418814 9 O 4.757552 5.284588 4.757552 3.446936 2.548445 10 H 3.903468 3.398407 2.148401 1.083469 2.178727 11 H 3.421629 2.162446 1.082398 2.131988 3.372461 12 H 2.150008 1.083484 2.150008 3.385496 3.819627 13 H 1.082398 2.162446 3.421629 3.902408 3.372461 6 7 8 9 10 6 C 0.000000 7 H 1.083469 0.000000 8 C 2.426808 2.667330 0.000000 9 O 3.446936 3.446542 1.129631 0.000000 10 H 3.456008 4.350274 2.667330 3.446542 0.000000 11 H 3.902408 4.985833 4.554280 5.574842 2.466972 12 H 3.385496 4.287345 5.238441 6.368072 4.287345 13 H 2.131988 2.466972 4.554280 5.574842 4.985833 11 12 13 11 H 0.000000 12 H 2.482460 0.000000 13 H 4.315264 2.482460 0.000000 Stoichiometry C7H5O(1+) Framework group C2V[C2(HCCCO),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.220778 -1.515445 2 6 0 0.000000 0.000000 -2.201773 3 6 0 -0.000000 -1.220778 -1.515445 4 6 0 -0.000000 -1.237863 -0.134181 5 6 0 -0.000000 -0.000000 0.534370 6 6 0 0.000000 1.237863 -0.134181 7 1 0 0.000000 2.175137 0.409347 8 6 0 -0.000000 -0.000000 1.953184 9 8 0 -0.000000 -0.000000 3.082815 10 1 0 -0.000000 -2.175137 0.409347 11 1 0 -0.000000 -2.157632 -2.057563 12 1 0 0.000000 0.000000 -3.285257 13 1 0 0.000000 2.157632 -2.057563 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5255259 1.5118190 1.1870379 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 104 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 309.7516245045 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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= 246 RedAO= T EigKep= 3.34D-06 NBF= 104 26 43 73 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 104 26 43 73 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198895/Gau-1541506.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (A2) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A2) (B1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.786836513 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0043 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 0.001314377 -0.000000000 0.000935497 2 6 0.001815069 0.000000000 -0.001047931 3 6 -0.000152975 -0.000000000 -0.001606032 4 6 -0.001567416 0.000000000 0.007770712 5 6 0.027307255 -0.000000000 -0.015765851 6 6 -0.007513342 0.000000000 -0.002527934 7 1 0.001091617 -0.000000000 0.000911914 8 6 -0.011037500 0.000000000 0.006372504 9 8 -0.010250112 0.000000000 0.005917905 10 1 -0.000243932 -0.000000000 -0.001401325 11 1 -0.000741263 0.000000000 -0.000247551 12 1 0.000134468 -0.000000000 -0.000077635 13 1 -0.000156246 0.000000000 0.000765728 ------------------------------------------------------------------- Cartesian Forces: Max 0.027307255 RMS 0.006070825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024580818 RMS 0.003804379 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.41D-02 DEPred=-2.27D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04734 Eigenvalues --- 0.04734 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16051 0.21997 0.22000 0.24089 0.24956 Eigenvalues --- 0.25000 0.34806 0.34813 0.34813 0.34813 Eigenvalues --- 0.34856 0.38184 0.38441 0.41716 0.41790 Eigenvalues --- 0.41790 0.46462 1.20654 RFO step: Lambda=-1.48474532D-03 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.15497. Iteration 1 RMS(Cart)= 0.01410864 RMS(Int)= 0.00002173 Iteration 2 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 ClnCor: largest displacement from symmetrization is 1.62D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64652 -0.00171 -0.00703 0.00276 -0.00428 2.64224 R2 2.61041 -0.00127 -0.01263 0.01120 -0.00143 2.60898 R3 2.04544 -0.00025 -0.00223 0.00193 -0.00030 2.04514 R4 2.64652 -0.00171 -0.00703 0.00276 -0.00428 2.64224 R5 2.04749 -0.00016 -0.00191 0.00184 -0.00007 2.04742 R6 2.61041 -0.00127 -0.01263 0.01120 -0.00143 2.60898 R7 2.04544 -0.00025 -0.00223 0.00193 -0.00030 2.04514 R8 2.65859 0.00507 -0.00516 0.02070 0.01555 2.67413 R9 2.04746 -0.00091 -0.00191 -0.00065 -0.00256 2.04490 R10 2.65859 0.00507 -0.00516 0.02070 0.01555 2.67413 R11 2.68117 -0.02458 -0.03549 -0.05206 -0.08755 2.59362 R12 2.04746 -0.00091 -0.00191 -0.00065 -0.00256 2.04490 R13 2.13469 -0.01184 -0.01182 -0.00014 -0.01196 2.12273 A1 2.09533 0.00058 0.00014 0.00115 0.00129 2.09662 A2 2.10485 -0.00105 0.00162 -0.00890 -0.00727 2.09757 A3 2.08301 0.00047 -0.00176 0.00775 0.00598 2.08899 A4 2.11726 0.00167 0.00354 0.00045 0.00398 2.12124 A5 2.08296 -0.00084 -0.00177 -0.00022 -0.00199 2.08097 A6 2.08296 -0.00084 -0.00177 -0.00022 -0.00199 2.08097 A7 2.09533 0.00058 0.00014 0.00115 0.00129 2.09662 A8 2.10485 -0.00105 0.00162 -0.00890 -0.00727 2.09757 A9 2.08301 0.00047 -0.00176 0.00775 0.00598 2.08899 A10 2.05363 -0.00047 -0.00632 0.00796 0.00165 2.05528 A11 2.10868 0.00136 0.00221 0.00564 0.00785 2.11653 A12 2.12088 -0.00088 0.00410 -0.01361 -0.00950 2.11138 A13 2.15119 -0.00188 0.00880 -0.01868 -0.00987 2.14133 A14 2.06600 0.00094 -0.00440 0.00934 0.00493 2.07093 A15 2.06600 0.00094 -0.00440 0.00934 0.00493 2.07093 A16 2.05363 -0.00047 -0.00632 0.00796 0.00165 2.05528 A17 2.10868 0.00136 0.00221 0.00564 0.00785 2.11653 A18 2.12088 -0.00088 0.00410 -0.01361 -0.00950 2.11138 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 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 Item Value Threshold Converged? Maximum Force 0.024581 0.000450 NO RMS Force 0.003804 0.000300 NO Maximum Displacement 0.061332 0.001800 NO RMS Displacement 0.014104 0.001200 NO Predicted change in Energy=-1.440056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055559 0.000000 -0.016501 2 6 0 0.074328 0.000000 1.381587 3 6 0 1.275723 0.000000 2.096885 4 6 0 2.482025 0.000000 1.425374 5 6 0 2.448820 -0.000000 0.010673 6 6 0 1.240256 -0.000000 -0.725433 7 1 0 1.247272 -0.000000 -1.807525 8 6 0 3.637427 -0.000000 -0.675570 9 8 0 4.610236 -0.000000 -1.237221 10 1 0 3.422652 0.000000 1.960343 11 1 0 1.264636 0.000000 3.179070 12 1 0 -0.863965 0.000000 1.923311 13 1 0 -0.887184 0.000000 -0.547992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398214 0.000000 3 C 2.440328 1.398214 0.000000 4 C 2.822542 2.408095 1.380613 0.000000 5 C 2.393416 2.741827 2.393416 1.415090 0.000000 6 C 1.380613 2.408095 2.822542 2.483538 1.415090 7 H 2.151267 3.397975 3.904514 3.460672 2.179349 8 C 3.641999 4.114313 3.641999 2.397690 1.372486 9 O 4.715426 5.237615 4.715426 3.408620 2.495788 10 H 3.904514 3.397975 2.151267 1.082114 2.179349 11 H 3.416656 2.155871 1.082241 2.134827 3.382459 12 H 2.146717 1.083448 2.146717 3.382838 3.825275 13 H 1.082241 2.155871 3.416656 3.904579 3.382459 6 7 8 9 10 6 C 0.000000 7 H 1.082114 0.000000 8 C 2.397690 2.644648 0.000000 9 O 3.408620 3.410978 1.123303 0.000000 10 H 3.460672 4.350759 2.644648 3.410978 0.000000 11 H 3.904579 4.986625 4.526410 5.540457 2.478372 12 H 3.382838 4.286777 5.197761 6.321063 4.286777 13 H 2.134827 2.478372 4.526410 5.540457 4.986625 11 12 13 11 H 0.000000 12 H 2.471411 0.000000 13 H 4.303640 2.471411 0.000000 Stoichiometry C7H5O(1+) Framework group C2V[C2(HCCCO),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.220164 -1.506147 2 6 0 0.000000 -0.000000 -2.188936 3 6 0 -0.000000 -1.220164 -1.506147 4 6 0 0.000000 -1.241769 -0.125703 5 6 0 -0.000000 0.000000 0.552891 6 6 0 0.000000 1.241769 -0.125703 7 1 0 -0.000000 2.175380 0.421419 8 6 0 -0.000000 0.000000 1.925377 9 8 0 -0.000000 0.000000 3.048679 10 1 0 -0.000000 -2.175380 0.421419 11 1 0 0.000000 -2.151820 -2.056841 12 1 0 0.000000 -0.000000 -3.272384 13 1 0 0.000000 2.151820 -2.056841 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5165923 1.5388411 1.2032087 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 104 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 311.0786498438 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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= 246 RedAO= T EigKep= 3.29D-06 NBF= 104 26 43 73 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 104 26 43 73 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198895/Gau-1541506.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.787925179 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0039 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 0.001165095 -0.000000000 -0.001162837 2 6 0.000449940 0.000000000 -0.000259773 3 6 0.001589594 -0.000000000 -0.000427583 4 6 -0.003228739 0.000000000 0.003634199 5 6 -0.001716046 -0.000000000 0.000990759 6 6 -0.004761679 0.000000000 0.000979071 7 1 0.000439788 -0.000000000 -0.000027817 8 6 -0.001372732 0.000000000 0.000792547 9 8 0.006955293 0.000000000 -0.004015640 10 1 0.000243985 -0.000000000 -0.000366959 11 1 0.000092315 0.000000000 -0.000075744 12 1 0.000031434 -0.000000000 -0.000018149 13 1 0.000111753 0.000000000 -0.000042075 ------------------------------------------------------------------- Cartesian Forces: Max 0.006955293 RMS 0.001785355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008031280 RMS 0.001511906 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.09D-03 DEPred=-1.44D-03 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 8.4853D-01 2.8468D-01 Trust test= 7.56D-01 RLast= 9.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04734 Eigenvalues --- 0.04734 0.15769 0.16000 0.16000 0.16000 Eigenvalues --- 0.16031 0.21938 0.22000 0.23565 0.25000 Eigenvalues --- 0.32796 0.34796 0.34813 0.34813 0.34813 Eigenvalues --- 0.34844 0.38444 0.38779 0.41790 0.41790 Eigenvalues --- 0.42671 0.46468 1.29701 RFO step: Lambda=-1.02925080D-04 EMin= 1.76466778D-02 Quartic linear search produced a step of -0.15509. Iteration 1 RMS(Cart)= 0.00337207 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 1.80D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64224 0.00012 0.00066 -0.00120 -0.00054 2.64171 R2 2.60898 -0.00199 0.00022 -0.00510 -0.00488 2.60411 R3 2.04514 -0.00008 0.00005 -0.00042 -0.00037 2.04477 R4 2.64224 0.00012 0.00066 -0.00120 -0.00054 2.64171 R5 2.04742 -0.00004 0.00001 -0.00025 -0.00024 2.04718 R6 2.60898 -0.00199 0.00022 -0.00510 -0.00488 2.60411 R7 2.04514 -0.00008 0.00005 -0.00042 -0.00037 2.04477 R8 2.67413 0.00235 -0.00241 0.00718 0.00477 2.67890 R9 2.04490 0.00003 0.00040 -0.00053 -0.00014 2.04476 R10 2.67413 0.00235 -0.00241 0.00718 0.00477 2.67890 R11 2.59362 0.00645 0.01358 -0.00036 0.01321 2.60684 R12 2.04490 0.00003 0.00040 -0.00053 -0.00014 2.04476 R13 2.12273 0.00803 0.00185 0.00317 0.00503 2.12776 A1 2.09662 -0.00003 -0.00020 -0.00032 -0.00052 2.09610 A2 2.09757 0.00011 0.00113 -0.00039 0.00073 2.09831 A3 2.08899 -0.00008 -0.00093 0.00072 -0.00021 2.08878 A4 2.12124 0.00058 -0.00062 0.00254 0.00192 2.12317 A5 2.08097 -0.00029 0.00031 -0.00127 -0.00096 2.08001 A6 2.08097 -0.00029 0.00031 -0.00127 -0.00096 2.08001 A7 2.09662 -0.00003 -0.00020 -0.00032 -0.00052 2.09610 A8 2.09757 0.00011 0.00113 -0.00039 0.00073 2.09831 A9 2.08899 -0.00008 -0.00093 0.00072 -0.00021 2.08878 A10 2.05528 0.00048 -0.00026 0.00164 0.00138 2.05666 A11 2.11653 0.00021 -0.00122 0.00308 0.00187 2.11840 A12 2.11138 -0.00069 0.00147 -0.00472 -0.00325 2.10813 A13 2.14133 -0.00147 0.00153 -0.00517 -0.00364 2.13769 A14 2.07093 0.00074 -0.00076 0.00259 0.00182 2.07275 A15 2.07093 0.00074 -0.00076 0.00259 0.00182 2.07275 A16 2.05528 0.00048 -0.00026 0.00164 0.00138 2.05666 A17 2.11653 0.00021 -0.00122 0.00308 0.00187 2.11840 A18 2.11138 -0.00069 0.00147 -0.00472 -0.00325 2.10813 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 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 Item Value Threshold Converged? Maximum Force 0.008031 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.015475 0.001800 NO RMS Displacement 0.003373 0.001200 NO Predicted change in Energy=-9.487845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054417 0.000000 -0.016314 2 6 0 0.074528 0.000000 1.381471 3 6 0 1.274990 0.000000 2.097780 4 6 0 2.479333 0.000000 1.428053 5 6 0 2.448650 -0.000000 0.010772 6 6 0 1.236589 -0.000000 -0.724442 7 1 0 1.245150 -0.000000 -1.806451 8 6 0 3.643313 -0.000000 -0.678968 9 8 0 4.618425 -0.000000 -1.241949 10 1 0 3.420660 0.000000 1.961644 11 1 0 1.263659 0.000000 3.179766 12 1 0 -0.863654 0.000000 1.923131 13 1 0 -0.888275 -0.000000 -0.547493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397930 0.000000 3 C 2.441146 1.397930 0.000000 4 C 2.822484 2.405256 1.378033 0.000000 5 C 2.394386 2.741400 2.394386 1.417614 0.000000 6 C 1.378033 2.405256 2.822484 2.485487 1.417614 7 H 2.149984 3.396057 3.904345 3.461968 2.179612 8 C 3.649559 4.120878 3.649559 2.407153 1.379478 9 O 4.725712 5.246841 4.725712 3.421203 2.505441 10 H 3.904345 3.396057 2.149984 1.082043 2.179612 11 H 3.417191 2.155898 1.082045 2.132219 3.383301 12 H 2.145763 1.083319 2.145763 3.379447 3.824718 13 H 1.082045 2.155898 3.417191 3.904301 3.383301 6 7 8 9 10 6 C 0.000000 7 H 1.082043 0.000000 8 C 2.407153 2.649982 0.000000 9 O 3.421203 3.420183 1.125963 0.000000 10 H 3.461968 4.351021 2.649982 3.420183 0.000000 11 H 3.904301 4.986251 4.533495 5.550317 2.477191 12 H 3.379447 4.284487 5.204196 6.330159 4.284487 13 H 2.132219 2.477191 4.533495 5.550317 4.986251 11 12 13 11 H 0.000000 12 H 2.470747 0.000000 13 H 4.303868 2.470747 0.000000 Stoichiometry C7H5O(1+) Framework group C2V[C2(HCCCO),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.220573 -1.508189 2 6 0 0.000000 0.000000 -2.189666 3 6 0 -0.000000 -1.220573 -1.508189 4 6 0 -0.000000 -1.242744 -0.130334 5 6 0 -0.000000 0.000000 0.551734 6 6 0 0.000000 1.242744 -0.130334 7 1 0 0.000000 2.175511 0.418084 8 6 0 -0.000000 0.000000 1.931212 9 8 0 -0.000000 0.000000 3.057175 10 1 0 -0.000000 -2.175511 0.418084 11 1 0 -0.000000 -2.151934 -2.058995 12 1 0 0.000000 0.000000 -3.272984 13 1 0 0.000000 2.151934 -2.058995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5115262 1.5327098 1.1992173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 104 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.7438059780 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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= 246 RedAO= T EigKep= 3.30D-06 NBF= 104 26 43 73 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 104 26 43 73 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198895/Gau-1541506.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.788022976 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0040 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 -0.000029502 -0.000000000 -0.000251455 2 6 -0.000344134 0.000000000 0.000198686 3 6 0.000203015 -0.000000000 0.000151277 4 6 -0.000467702 0.000000000 0.000365181 5 6 0.000842807 -0.000000000 -0.000486595 6 6 -0.000550107 0.000000000 0.000222451 7 1 0.000238672 -0.000000000 -0.000112624 8 6 -0.000966989 0.000000000 0.000558291 9 8 0.001023982 0.000000000 -0.000591196 10 1 0.000216871 -0.000000000 -0.000150384 11 1 -0.000024441 0.000000000 0.000063970 12 1 -0.000074854 -0.000000000 0.000043217 13 1 -0.000067620 0.000000000 -0.000010819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023982 RMS 0.000348564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001182393 RMS 0.000211695 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.78D-05 DEPred=-9.49D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 8.4853D-01 5.6358D-02 Trust test= 1.03D+00 RLast= 1.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04734 Eigenvalues --- 0.04734 0.14684 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.21747 0.22000 0.22738 0.25000 Eigenvalues --- 0.32672 0.34808 0.34813 0.34813 0.34813 Eigenvalues --- 0.34908 0.38446 0.39895 0.41790 0.41790 Eigenvalues --- 0.44101 0.48643 1.22566 RFO step: Lambda=-4.91354050D-06 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.07386. Iteration 1 RMS(Cart)= 0.00075872 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.77D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64171 0.00033 -0.00004 0.00073 0.00069 2.64240 R2 2.60411 0.00019 -0.00036 0.00041 0.00005 2.60415 R3 2.04477 0.00006 -0.00003 0.00017 0.00014 2.04491 R4 2.64171 0.00033 -0.00004 0.00073 0.00069 2.64240 R5 2.04718 0.00009 -0.00002 0.00024 0.00022 2.04740 R6 2.60411 0.00019 -0.00036 0.00041 0.00005 2.60415 R7 2.04477 0.00006 -0.00003 0.00017 0.00014 2.04491 R8 2.67890 0.00033 0.00035 0.00069 0.00104 2.67995 R9 2.04476 0.00011 -0.00001 0.00031 0.00030 2.04507 R10 2.67890 0.00033 0.00035 0.00069 0.00104 2.67995 R11 2.60684 0.00007 0.00098 -0.00133 -0.00036 2.60648 R12 2.04476 0.00011 -0.00001 0.00031 0.00030 2.04507 R13 2.12776 0.00118 0.00037 0.00064 0.00101 2.12877 A1 2.09610 0.00001 -0.00004 0.00009 0.00005 2.09615 A2 2.09831 -0.00003 0.00005 -0.00024 -0.00018 2.09813 A3 2.08878 0.00002 -0.00002 0.00014 0.00013 2.08891 A4 2.12317 -0.00013 0.00014 -0.00060 -0.00045 2.12271 A5 2.08001 0.00007 -0.00007 0.00030 0.00023 2.08024 A6 2.08001 0.00007 -0.00007 0.00030 0.00023 2.08024 A7 2.09610 0.00001 -0.00004 0.00009 0.00005 2.09615 A8 2.09831 -0.00003 0.00005 -0.00024 -0.00018 2.09813 A9 2.08878 0.00002 -0.00002 0.00014 0.00013 2.08891 A10 2.05666 0.00022 0.00010 0.00089 0.00099 2.05765 A11 2.11840 0.00013 0.00014 0.00118 0.00131 2.11971 A12 2.10813 -0.00036 -0.00024 -0.00206 -0.00230 2.10583 A13 2.13769 -0.00035 -0.00027 -0.00137 -0.00163 2.13605 A14 2.07275 0.00017 0.00013 0.00068 0.00082 2.07357 A15 2.07275 0.00017 0.00013 0.00068 0.00082 2.07357 A16 2.05666 0.00022 0.00010 0.00089 0.00099 2.05765 A17 2.11840 0.00013 0.00014 0.00118 0.00131 2.11971 A18 2.10813 -0.00036 -0.00024 -0.00206 -0.00230 2.10583 A19 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 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 Item Value Threshold Converged? Maximum Force 0.001182 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.002392 0.001800 NO RMS Displacement 0.000759 0.001200 YES Predicted change in Energy=-2.906580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053927 -0.000000 -0.016222 2 6 0 0.073725 0.000000 1.381935 3 6 0 1.274665 0.000000 2.098159 4 6 0 2.478914 0.000000 1.428210 5 6 0 2.449377 -0.000000 0.010351 6 6 0 1.236244 -0.000000 -0.724158 7 1 0 1.246415 -0.000000 -1.806312 8 6 0 3.643876 -0.000000 -0.679293 9 8 0 4.619452 -0.000000 -1.242542 10 1 0 3.421173 0.000000 1.960479 11 1 0 1.263382 0.000000 3.180219 12 1 0 -0.864559 0.000000 1.923653 13 1 0 -0.888807 -0.000000 -0.547480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398297 0.000000 3 C 2.441477 1.398297 0.000000 4 C 2.822578 2.405635 1.378059 0.000000 5 C 2.395598 2.743167 2.395598 1.418166 0.000000 6 C 1.378059 2.405635 2.822578 2.485340 1.418166 7 H 2.150919 3.397076 3.904574 3.461385 2.178849 8 C 3.650671 4.122456 3.650671 2.408050 1.379288 9 O 4.727354 5.248954 4.727354 3.422691 2.505786 10 H 3.904574 3.397076 2.150919 1.082202 2.178849 11 H 3.417604 2.156179 1.082119 2.132383 3.384471 12 H 2.146330 1.083436 2.146330 3.379982 3.826604 13 H 1.082119 2.156179 3.417604 3.904471 3.384471 6 7 8 9 10 6 C 0.000000 7 H 1.082202 0.000000 8 C 2.408050 2.649149 0.000000 9 O 3.422691 3.419826 1.126498 0.000000 10 H 3.461385 4.349515 2.649149 3.419826 0.000000 11 H 3.904471 4.986560 4.534599 5.551939 2.478675 12 H 3.379982 4.285890 5.205892 6.332390 4.285890 13 H 2.132383 2.478675 4.534599 5.551939 4.986560 11 12 13 11 H 0.000000 12 H 2.471253 0.000000 13 H 4.304377 2.471253 0.000000 Stoichiometry C7H5O(1+) Framework group C2V[C2(HCCCO),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.220739 -1.508696 2 6 0 0.000000 0.000000 -2.190629 3 6 0 -0.000000 -1.220739 -1.508696 4 6 0 -0.000000 -1.242670 -0.130811 5 6 0 -0.000000 -0.000000 0.552538 6 6 0 0.000000 1.242670 -0.130811 7 1 0 0.000000 2.174758 0.419074 8 6 0 -0.000000 -0.000000 1.931826 9 8 0 -0.000000 -0.000000 3.058324 10 1 0 -0.000000 -2.174758 0.419074 11 1 0 -0.000000 -2.152188 -2.059498 12 1 0 0.000000 0.000000 -3.274066 13 1 0 0.000000 2.152188 -2.059498 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5114712 1.5315259 1.1984899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 104 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.6705139580 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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= 246 RedAO= T EigKep= 3.30D-06 NBF= 104 26 43 73 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 104 26 43 73 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198895/Gau-1541506.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.788026032 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0040 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 0.000021146 -0.000000000 -0.000045318 2 6 -0.000048947 0.000000000 0.000028260 3 6 0.000049820 -0.000000000 0.000004346 4 6 -0.000063707 0.000000000 0.000010478 5 6 0.000078283 -0.000000000 -0.000045197 6 6 -0.000040928 0.000000000 0.000049932 7 1 0.000011359 -0.000000000 -0.000017107 8 6 0.000001075 0.000000000 -0.000000621 9 8 -0.000025950 0.000000000 0.000014982 10 1 0.000020495 -0.000000000 -0.000001284 11 1 0.000001552 0.000000000 0.000011262 12 1 0.000004779 -0.000000000 -0.000002759 13 1 -0.000008977 0.000000000 -0.000006975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078283 RMS 0.000026183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038711 RMS 0.000012758 Search for a local minimum. Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.06D-06 DEPred=-2.91D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-03 DXNew= 8.4853D-01 1.5006D-02 Trust test= 1.05D+00 RLast= 5.00D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04734 Eigenvalues --- 0.04734 0.14238 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.21588 0.22000 0.22322 0.25000 Eigenvalues --- 0.33145 0.34745 0.34813 0.34813 0.34824 Eigenvalues --- 0.34889 0.38444 0.39495 0.41790 0.41790 Eigenvalues --- 0.43339 0.50249 1.25126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.91440321D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06698 -0.06698 Iteration 1 RMS(Cart)= 0.00004734 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.78D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64240 0.00004 0.00005 0.00005 0.00010 2.64250 R2 2.60415 -0.00001 0.00000 -0.00006 -0.00005 2.60410 R3 2.04491 0.00001 0.00001 0.00002 0.00003 2.04494 R4 2.64240 0.00004 0.00005 0.00005 0.00010 2.64250 R5 2.04740 -0.00001 0.00001 -0.00003 -0.00002 2.04738 R6 2.60415 -0.00001 0.00000 -0.00006 -0.00005 2.60410 R7 2.04491 0.00001 0.00001 0.00002 0.00003 2.04494 R8 2.67995 0.00001 0.00007 -0.00002 0.00005 2.68000 R9 2.04507 0.00002 0.00002 0.00003 0.00005 2.04512 R10 2.67995 0.00001 0.00007 -0.00002 0.00005 2.68000 R11 2.60648 -0.00003 -0.00002 -0.00008 -0.00010 2.60637 R12 2.04507 0.00002 0.00002 0.00003 0.00005 2.04512 R13 2.12877 -0.00003 0.00007 -0.00008 -0.00001 2.12876 A1 2.09615 -0.00000 0.00000 -0.00001 -0.00001 2.09615 A2 2.09813 0.00000 -0.00001 0.00002 0.00001 2.09814 A3 2.08891 -0.00000 0.00001 -0.00001 -0.00001 2.08890 A4 2.12271 -0.00002 -0.00003 -0.00003 -0.00006 2.12266 A5 2.08024 0.00001 0.00002 0.00001 0.00003 2.08026 A6 2.08024 0.00001 0.00002 0.00001 0.00003 2.08026 A7 2.09615 -0.00000 0.00000 -0.00001 -0.00001 2.09615 A8 2.09813 0.00000 -0.00001 0.00002 0.00001 2.09814 A9 2.08891 -0.00000 0.00001 -0.00001 -0.00001 2.08890 A10 2.05765 0.00002 0.00007 0.00004 0.00010 2.05775 A11 2.11971 0.00000 0.00009 -0.00004 0.00005 2.11975 A12 2.10583 -0.00002 -0.00015 0.00001 -0.00015 2.10568 A13 2.13605 -0.00002 -0.00011 -0.00003 -0.00014 2.13592 A14 2.07357 0.00001 0.00005 0.00001 0.00007 2.07363 A15 2.07357 0.00001 0.00005 0.00001 0.00007 2.07363 A16 2.05765 0.00002 0.00007 0.00004 0.00010 2.05775 A17 2.11971 0.00000 0.00009 -0.00004 0.00005 2.11975 A18 2.10583 -0.00002 -0.00015 0.00001 -0.00015 2.10568 A19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A20 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 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 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-1.667399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3983 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3781 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0821 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3983 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3781 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0821 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4182 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0822 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4182 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3793 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(8,9) 1.1265 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1006 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.2138 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.6856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6225 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.1887 -DE/DX = 0.0 ! ! A6 A(3,2,12) 119.1887 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1006 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.2138 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.6856 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.8947 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.4504 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.6549 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.3868 -DE/DX = 0.0 ! ! A14 A(4,5,8) 118.8066 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.8066 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.8947 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.4504 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.6549 -DE/DX = 0.0 ! ! A19 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053927 0.000000 -0.016222 2 6 0 0.073725 0.000000 1.381935 3 6 0 1.274665 0.000000 2.098159 4 6 0 2.478914 0.000000 1.428210 5 6 0 2.449377 -0.000000 0.010351 6 6 0 1.236244 -0.000000 -0.724158 7 1 0 1.246415 -0.000000 -1.806312 8 6 0 3.643876 -0.000000 -0.679293 9 8 0 4.619452 -0.000000 -1.242542 10 1 0 3.421173 0.000000 1.960479 11 1 0 1.263382 0.000000 3.180219 12 1 0 -0.864559 0.000000 1.923653 13 1 0 -0.888807 -0.000000 -0.547480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398297 0.000000 3 C 2.441477 1.398297 0.000000 4 C 2.822578 2.405635 1.378059 0.000000 5 C 2.395598 2.743167 2.395598 1.418166 0.000000 6 C 1.378059 2.405635 2.822578 2.485340 1.418166 7 H 2.150919 3.397076 3.904574 3.461385 2.178849 8 C 3.650671 4.122456 3.650671 2.408050 1.379288 9 O 4.727354 5.248954 4.727354 3.422691 2.505786 10 H 3.904574 3.397076 2.150919 1.082202 2.178849 11 H 3.417604 2.156179 1.082119 2.132383 3.384471 12 H 2.146330 1.083436 2.146330 3.379982 3.826604 13 H 1.082119 2.156179 3.417604 3.904471 3.384471 6 7 8 9 10 6 C 0.000000 7 H 1.082202 0.000000 8 C 2.408050 2.649149 0.000000 9 O 3.422691 3.419826 1.126498 0.000000 10 H 3.461385 4.349515 2.649149 3.419826 0.000000 11 H 3.904471 4.986560 4.534599 5.551939 2.478675 12 H 3.379982 4.285890 5.205892 6.332390 4.285890 13 H 2.132383 2.478675 4.534599 5.551939 4.986560 11 12 13 11 H 0.000000 12 H 2.471253 0.000000 13 H 4.304377 2.471253 0.000000 Stoichiometry C7H5O(1+) Framework group C2V[C2(HCCCO),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.220739 -1.508696 2 6 0 -0.000000 0.000000 -2.190629 3 6 0 -0.000000 -1.220739 -1.508696 4 6 0 -0.000000 -1.242670 -0.130811 5 6 0 0.000000 -0.000000 0.552538 6 6 0 0.000000 1.242670 -0.130811 7 1 0 0.000000 2.174758 0.419074 8 6 0 0.000000 -0.000000 1.931826 9 8 0 0.000000 -0.000000 3.058324 10 1 0 -0.000000 -2.174758 0.419074 11 1 0 -0.000000 -2.152188 -2.059498 12 1 0 -0.000000 0.000000 -3.274066 13 1 0 0.000000 2.152188 -2.059498 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5114712 1.5315259 1.1984899 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.45822 -10.55796 -10.43630 -10.40589 -10.40588 Alpha occ. eigenvalues -- -10.38930 -10.37702 -10.37701 -1.39616 -1.09293 Alpha occ. eigenvalues -- -1.00561 -0.96764 -0.87778 -0.82543 -0.77983 Alpha occ. eigenvalues -- -0.75264 -0.71282 -0.71191 -0.69828 -0.66205 Alpha occ. eigenvalues -- -0.64036 -0.63793 -0.58656 -0.56680 -0.55765 Alpha occ. eigenvalues -- -0.48477 -0.46829 Alpha virt. eigenvalues -- -0.29719 -0.26890 -0.21528 -0.16506 -0.16194 Alpha virt. eigenvalues -- -0.11842 -0.11332 -0.10022 -0.09529 -0.09040 Alpha virt. eigenvalues -- -0.08121 -0.05989 -0.05016 -0.04948 -0.04555 Alpha virt. eigenvalues -- -0.04273 -0.04072 -0.01768 -0.01019 -0.00472 Alpha virt. eigenvalues -- -0.00003 0.00476 0.00823 0.01283 0.02646 Alpha virt. eigenvalues -- 0.02881 0.04239 0.05310 0.06155 0.06831 Alpha virt. eigenvalues -- 0.07109 0.07958 0.08403 0.08655 0.08906 Alpha virt. eigenvalues -- 0.10513 0.10859 0.13453 0.13642 0.14102 Alpha virt. eigenvalues -- 0.14435 0.14646 0.15540 0.16159 0.17707 Alpha virt. eigenvalues -- 0.17993 0.20294 0.24882 0.26751 0.30432 Alpha virt. eigenvalues -- 0.31379 0.32129 0.32273 0.34218 0.34372 Alpha virt. eigenvalues -- 0.35504 0.36189 0.36479 0.38621 0.38732 Alpha virt. eigenvalues -- 0.39555 0.40032 0.43137 0.43285 0.46641 Alpha virt. eigenvalues -- 0.47037 0.47127 0.49001 0.49899 0.50045 Alpha virt. eigenvalues -- 0.50974 0.52352 0.53109 0.55523 0.55711 Alpha virt. eigenvalues -- 0.58614 0.58788 0.58954 0.62455 0.62672 Alpha virt. eigenvalues -- 0.63742 0.65659 0.65817 0.66395 0.66619 Alpha virt. eigenvalues -- 0.67037 0.70859 0.74584 0.77461 0.82511 Alpha virt. eigenvalues -- 0.83951 0.86524 0.87806 0.91300 0.92714 Alpha virt. eigenvalues -- 0.93627 0.95659 1.02985 1.03120 1.03892 Alpha virt. eigenvalues -- 1.04996 1.06041 1.07278 1.10553 1.12209 Alpha virt. eigenvalues -- 1.13656 1.13914 1.16811 1.18328 1.25229 Alpha virt. eigenvalues -- 1.29748 1.31686 1.32260 1.33206 1.35708 Alpha virt. eigenvalues -- 1.36108 1.41689 1.43451 1.45140 1.50606 Alpha virt. eigenvalues -- 1.52815 1.53900 1.58128 1.61292 1.70774 Alpha virt. eigenvalues -- 1.71805 1.80701 1.91372 1.95208 1.97681 Alpha virt. eigenvalues -- 2.06380 2.06894 2.09480 2.14878 2.17247 Alpha virt. eigenvalues -- 2.29219 2.36141 2.42848 2.43704 2.44150 Alpha virt. eigenvalues -- 2.49612 2.53995 2.54008 2.55248 2.57457 Alpha virt. eigenvalues -- 2.59479 2.63441 2.64325 2.65597 2.67149 Alpha virt. eigenvalues -- 2.69670 2.72531 2.77123 2.83648 2.88272 Alpha virt. eigenvalues -- 2.88862 2.90057 2.91651 2.97401 2.97828 Alpha virt. eigenvalues -- 2.98317 2.98789 3.03809 3.07319 3.07830 Alpha virt. eigenvalues -- 3.09557 3.10825 3.11604 3.11912 3.18616 Alpha virt. eigenvalues -- 3.23209 3.25791 3.27075 3.28670 3.32314 Alpha virt. eigenvalues -- 3.36751 3.36919 3.37600 3.38536 3.38812 Alpha virt. eigenvalues -- 3.40418 3.44260 3.46314 3.49817 3.53506 Alpha virt. eigenvalues -- 3.53539 3.56068 3.61755 3.66541 3.67114 Alpha virt. eigenvalues -- 3.70355 3.70564 3.75731 3.76816 3.79045 Alpha virt. eigenvalues -- 3.86610 3.97954 4.33426 4.33989 4.44179 Alpha virt. eigenvalues -- 4.56930 4.66669 4.80027 4.89549 5.06075 Alpha virt. eigenvalues -- 5.89357 6.45679 6.47491 6.85407 6.94545 Alpha virt. eigenvalues -- 6.99843 23.44216 23.78514 23.81337 23.83288 Alpha virt. eigenvalues -- 23.84808 23.92414 24.07971 49.81245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280240 0.372441 0.236267 -0.315715 0.278809 0.147890 2 C 0.372441 4.920045 0.372441 0.117269 -0.313629 0.117269 3 C 0.236267 0.372441 5.280240 0.147890 0.278809 -0.315715 4 C -0.315715 0.117269 0.147890 5.984578 -0.092776 -0.236111 5 C 0.278809 -0.313629 0.278809 -0.092776 6.058763 -0.092776 6 C 0.147890 0.117269 -0.315715 -0.236111 -0.092776 5.984578 7 H -0.020200 0.018790 -0.003817 0.007486 -0.072663 0.430642 8 C -0.297825 0.034912 -0.297825 0.294624 -1.152159 0.294624 9 O -0.000415 -0.000006 -0.000415 -0.033036 0.303105 -0.033036 10 H -0.003817 0.018790 -0.020200 0.430642 -0.072663 0.007486 11 H 0.021512 -0.054121 0.425022 -0.048065 0.015850 -0.008464 12 H -0.065911 0.434402 -0.065911 0.022355 0.000533 0.022355 13 H 0.425022 -0.054121 0.021512 -0.008464 0.015850 -0.048065 7 8 9 10 11 12 1 C -0.020200 -0.297825 -0.000415 -0.003817 0.021512 -0.065911 2 C 0.018790 0.034912 -0.000006 0.018790 -0.054121 0.434402 3 C -0.003817 -0.297825 -0.000415 -0.020200 0.425022 -0.065911 4 C 0.007486 0.294624 -0.033036 0.430642 -0.048065 0.022355 5 C -0.072663 -1.152159 0.303105 -0.072663 0.015850 0.000533 6 C 0.430642 0.294624 -0.033036 0.007486 -0.008464 0.022355 7 H 0.493297 -0.007073 0.002521 -0.000220 0.000049 -0.000225 8 C -0.007073 7.127110 -0.073605 -0.007073 0.001490 0.001486 9 O 0.002521 -0.073605 7.880886 0.002521 -0.000014 -0.000004 10 H -0.000220 -0.007073 0.002521 0.493297 -0.004361 -0.000225 11 H 0.000049 0.001490 -0.000014 -0.004361 0.506109 -0.004351 12 H -0.000225 0.001486 -0.000004 -0.000225 -0.004351 0.504305 13 H -0.004361 0.001490 -0.000014 0.000049 -0.000187 -0.004351 13 1 C 0.425022 2 C -0.054121 3 C 0.021512 4 C -0.008464 5 C 0.015850 6 C -0.048065 7 H -0.004361 8 C 0.001490 9 O -0.000014 10 H 0.000049 11 H -0.000187 12 H -0.004351 13 H 0.506109 Mulliken charges: 1 1 C -0.058298 2 C 0.015520 3 C -0.058298 4 C -0.270678 5 C 0.844946 6 C -0.270678 7 H 0.155774 8 C 0.079825 9 O -0.048490 10 H 0.155774 11 H 0.149531 12 H 0.155542 13 H 0.149531 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091233 2 C 0.171062 3 C 0.091233 4 C -0.114904 5 C 0.844946 6 C -0.114904 8 C 0.079825 9 O -0.048490 Electronic spatial extent (au): = 896.0171 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.2530 Tot= 0.2530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2735 YY= -30.9954 ZZ= -23.9145 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8791 YY= 2.3991 ZZ= 9.4800 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -7.7592 XYY= 0.0000 XXY= 0.0000 XXZ= 7.8846 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.4307 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.0181 YYYY= -232.5529 ZZZZ= -662.3129 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -61.3433 XXZZ= -141.7178 YYZZ= -150.0215 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.106705139580D+02 E-N=-1.412652289739D+03 KE= 3.434110328426D+02 Symmetry A1 KE= 2.499918684754D+02 Symmetry A2 KE= 2.303395528369D+00 Symmetry B1 KE= 8.599985380397D+00 Symmetry B2 KE= 8.251578345846D+01 B after Tr= 0.045503 -0.000000 -0.026271 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,6,A7,1,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,4,A9,5,D8,0 H,2,B11,1,A10,6,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.39829731 B2=1.39829731 B3=1.37805933 B4=1.41816629 B5=1.37805933 B6=1.08220217 B7=1.37928848 B8=1.12649797 B9=1.08220217 B10=1.08211888 B11=1.08343637 B12=1.08211888 A1=121.62251203 A2=120.10063603 A3=117.89468299 A4=120.10063603 A5=121.45040555 A6=118.80657504 A7=148.93244588 A8=120.65491145 A9=119.68555345 A10=119.18874398 A11=120.21381052 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H5O1(1+)\BESSELMAN\21 -Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H5O( +1) benzoylium\\1,1\C,0.053926666,0.,-0.0162220749\C,0.0737246198,0.,1 .3819350708\C,1.2746652495,0.,2.0981591747\C,2.4789142876,0.,1.4282101 024\C,2.4493771615,0.,0.0103514365\C,1.2362441011,0.,-0.7241577981\H,1 .2464153896,0.,-1.8063121698\C,3.6438760237,0.,-0.679292803\O,4.619451 8803,0.,-1.2425417863\H,3.4211731086,0.,1.9604786941\H,1.2633817773,0. ,3.1802192206\H,-0.8645588031,0.,1.9236532576\H,-0.8888065582,0.,-0.54 74803243\\Version=ES64L-G16RevC.01\State=1-A1\HF=-344.788026\RMSD=6.99 7e-09\RMSF=2.618e-05\Dipole=-0.0862109,0.,0.0497739\Quadrupole=5.73200 94,-8.8317908,3.0997814,0.,-2.2795763,0.\PG=C02V [C2(H1C1C1C1O1),SGV(C 4H4)]\\@ The archive entry for this job was punched. LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 6 minutes 15.5 seconds. Elapsed time: 0 days 0 hours 6 minutes 16.4 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 21 15:38:04 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/198895/Gau-1541506.chk" -------------------- C7H5O(+1) benzoylium -------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.053926666,0.,-0.0162220749 C,0,0.0737246198,0.,1.3819350708 C,0,1.2746652495,0.,2.0981591747 C,0,2.4789142876,0.,1.4282101024 C,0,2.4493771615,0.,0.0103514365 C,0,1.2362441011,0.,-0.7241577981 H,0,1.2464153896,0.,-1.8063121698 C,0,3.6438760237,0.,-0.679292803 O,0,4.6194518803,0.,-1.2425417863 H,0,3.4211731086,0.,1.9604786941 H,0,1.2633817773,0.,3.1802192206 H,0,-0.8645588031,0.,1.9236532576 H,0,-0.8888065582,0.,-0.5474803243 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3983 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3781 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0821 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3983 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3781 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.0821 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4182 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0822 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4182 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3793 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0822 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.1265 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1006 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 120.2138 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 119.6856 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6225 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.1887 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 119.1887 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1006 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.2138 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 119.6856 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8947 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.4504 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.6549 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.3868 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 118.8066 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.8066 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 117.8947 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.4504 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.6549 calculate D2E/DX2 analytically ! ! A19 L(5,8,9,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(5,8,9,7,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 180.0 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,12) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(13,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 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 0.053927 0.000000 -0.016222 2 6 0 0.073725 0.000000 1.381935 3 6 0 1.274665 0.000000 2.098159 4 6 0 2.478914 0.000000 1.428210 5 6 0 2.449377 -0.000000 0.010351 6 6 0 1.236244 -0.000000 -0.724158 7 1 0 1.246415 -0.000000 -1.806312 8 6 0 3.643876 -0.000000 -0.679293 9 8 0 4.619452 -0.000000 -1.242542 10 1 0 3.421173 0.000000 1.960479 11 1 0 1.263382 0.000000 3.180219 12 1 0 -0.864559 0.000000 1.923653 13 1 0 -0.888807 -0.000000 -0.547480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398297 0.000000 3 C 2.441477 1.398297 0.000000 4 C 2.822578 2.405635 1.378059 0.000000 5 C 2.395598 2.743167 2.395598 1.418166 0.000000 6 C 1.378059 2.405635 2.822578 2.485340 1.418166 7 H 2.150919 3.397076 3.904574 3.461385 2.178849 8 C 3.650671 4.122456 3.650671 2.408050 1.379288 9 O 4.727354 5.248954 4.727354 3.422691 2.505786 10 H 3.904574 3.397076 2.150919 1.082202 2.178849 11 H 3.417604 2.156179 1.082119 2.132383 3.384471 12 H 2.146330 1.083436 2.146330 3.379982 3.826604 13 H 1.082119 2.156179 3.417604 3.904471 3.384471 6 7 8 9 10 6 C 0.000000 7 H 1.082202 0.000000 8 C 2.408050 2.649149 0.000000 9 O 3.422691 3.419826 1.126498 0.000000 10 H 3.461385 4.349515 2.649149 3.419826 0.000000 11 H 3.904471 4.986560 4.534599 5.551939 2.478675 12 H 3.379982 4.285890 5.205892 6.332390 4.285890 13 H 2.132383 2.478675 4.534599 5.551939 4.986560 11 12 13 11 H 0.000000 12 H 2.471253 0.000000 13 H 4.304377 2.471253 0.000000 Stoichiometry C7H5O(1+) Framework group C2V[C2(HCCCO),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.220739 -1.508696 2 6 0 -0.000000 0.000000 -2.190629 3 6 0 -0.000000 -1.220739 -1.508696 4 6 0 -0.000000 -1.242670 -0.130811 5 6 0 0.000000 0.000000 0.552538 6 6 0 0.000000 1.242670 -0.130811 7 1 0 0.000000 2.174758 0.419074 8 6 0 0.000000 0.000000 1.931826 9 8 0 0.000000 0.000000 3.058324 10 1 0 -0.000000 -2.174758 0.419074 11 1 0 -0.000000 -2.152188 -2.059498 12 1 0 -0.000000 0.000000 -3.274066 13 1 0 0.000000 2.152188 -2.059498 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5114712 1.5315259 1.1984899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 104 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 246 basis functions, 376 primitive gaussians, 262 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.6705139580 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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= 246 RedAO= T EigKep= 3.30D-06 NBF= 104 26 43 73 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 104 26 43 73 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198895/Gau-1541506.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.788026032 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 246 NBasis= 246 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 246 NOA= 27 NOB= 27 NVA= 219 NVB= 219 **** Warning!!: The largest alpha MO coefficient is 0.14045217D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 1.97D-14 3.33D-09 XBig12= 2.07D+02 1.17D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.97D-14 3.33D-09 XBig12= 4.02D+01 9.93D-01. 30 vectors produced by pass 2 Test12= 1.97D-14 3.33D-09 XBig12= 1.53D+00 2.32D-01. 30 vectors produced by pass 3 Test12= 1.97D-14 3.33D-09 XBig12= 1.17D-02 2.97D-02. 30 vectors produced by pass 4 Test12= 1.97D-14 3.33D-09 XBig12= 2.75D-05 8.49D-04. 30 vectors produced by pass 5 Test12= 1.97D-14 3.33D-09 XBig12= 4.72D-08 3.13D-05. 15 vectors produced by pass 6 Test12= 1.97D-14 3.33D-09 XBig12= 6.32D-11 1.86D-06. 3 vectors produced by pass 7 Test12= 1.97D-14 3.33D-09 XBig12= 1.10D-13 6.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 198 with 30 vectors. Isotropic polarizability for W= 0.000000 77.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.45822 -10.55796 -10.43630 -10.40589 -10.40588 Alpha occ. eigenvalues -- -10.38930 -10.37702 -10.37701 -1.39616 -1.09293 Alpha occ. eigenvalues -- -1.00561 -0.96764 -0.87778 -0.82543 -0.77983 Alpha occ. eigenvalues -- -0.75264 -0.71282 -0.71191 -0.69828 -0.66205 Alpha occ. eigenvalues -- -0.64036 -0.63793 -0.58656 -0.56680 -0.55765 Alpha occ. eigenvalues -- -0.48477 -0.46829 Alpha virt. eigenvalues -- -0.29719 -0.26890 -0.21528 -0.16506 -0.16194 Alpha virt. eigenvalues -- -0.11842 -0.11332 -0.10022 -0.09529 -0.09040 Alpha virt. eigenvalues -- -0.08121 -0.05989 -0.05016 -0.04948 -0.04555 Alpha virt. eigenvalues -- -0.04273 -0.04072 -0.01768 -0.01019 -0.00472 Alpha virt. eigenvalues -- -0.00003 0.00476 0.00823 0.01283 0.02646 Alpha virt. eigenvalues -- 0.02881 0.04239 0.05310 0.06155 0.06831 Alpha virt. eigenvalues -- 0.07109 0.07958 0.08403 0.08655 0.08906 Alpha virt. eigenvalues -- 0.10513 0.10859 0.13453 0.13642 0.14102 Alpha virt. eigenvalues -- 0.14435 0.14646 0.15540 0.16159 0.17707 Alpha virt. eigenvalues -- 0.17993 0.20294 0.24882 0.26751 0.30432 Alpha virt. eigenvalues -- 0.31379 0.32129 0.32273 0.34218 0.34372 Alpha virt. eigenvalues -- 0.35504 0.36189 0.36479 0.38621 0.38732 Alpha virt. eigenvalues -- 0.39555 0.40032 0.43137 0.43285 0.46641 Alpha virt. eigenvalues -- 0.47037 0.47127 0.49001 0.49899 0.50045 Alpha virt. eigenvalues -- 0.50974 0.52352 0.53109 0.55523 0.55711 Alpha virt. eigenvalues -- 0.58614 0.58788 0.58954 0.62455 0.62672 Alpha virt. eigenvalues -- 0.63742 0.65659 0.65817 0.66395 0.66619 Alpha virt. eigenvalues -- 0.67037 0.70859 0.74584 0.77461 0.82511 Alpha virt. eigenvalues -- 0.83951 0.86524 0.87806 0.91300 0.92714 Alpha virt. eigenvalues -- 0.93627 0.95659 1.02985 1.03120 1.03892 Alpha virt. eigenvalues -- 1.04996 1.06041 1.07278 1.10553 1.12209 Alpha virt. eigenvalues -- 1.13656 1.13914 1.16811 1.18328 1.25229 Alpha virt. eigenvalues -- 1.29748 1.31686 1.32260 1.33206 1.35708 Alpha virt. eigenvalues -- 1.36108 1.41689 1.43451 1.45140 1.50606 Alpha virt. eigenvalues -- 1.52815 1.53900 1.58128 1.61292 1.70774 Alpha virt. eigenvalues -- 1.71805 1.80701 1.91372 1.95208 1.97681 Alpha virt. eigenvalues -- 2.06380 2.06894 2.09480 2.14878 2.17247 Alpha virt. eigenvalues -- 2.29219 2.36141 2.42848 2.43704 2.44150 Alpha virt. eigenvalues -- 2.49612 2.53995 2.54008 2.55248 2.57457 Alpha virt. eigenvalues -- 2.59479 2.63441 2.64325 2.65597 2.67149 Alpha virt. eigenvalues -- 2.69670 2.72531 2.77123 2.83648 2.88272 Alpha virt. eigenvalues -- 2.88862 2.90057 2.91651 2.97401 2.97828 Alpha virt. eigenvalues -- 2.98317 2.98789 3.03809 3.07319 3.07830 Alpha virt. eigenvalues -- 3.09557 3.10825 3.11604 3.11912 3.18616 Alpha virt. eigenvalues -- 3.23209 3.25791 3.27075 3.28670 3.32314 Alpha virt. eigenvalues -- 3.36751 3.36919 3.37600 3.38536 3.38812 Alpha virt. eigenvalues -- 3.40418 3.44260 3.46314 3.49817 3.53506 Alpha virt. eigenvalues -- 3.53539 3.56068 3.61755 3.66541 3.67114 Alpha virt. eigenvalues -- 3.70355 3.70564 3.75731 3.76816 3.79045 Alpha virt. eigenvalues -- 3.86610 3.97954 4.33426 4.33989 4.44179 Alpha virt. eigenvalues -- 4.56930 4.66669 4.80027 4.89549 5.06075 Alpha virt. eigenvalues -- 5.89357 6.45679 6.47491 6.85407 6.94545 Alpha virt. eigenvalues -- 6.99843 23.44216 23.78514 23.81337 23.83288 Alpha virt. eigenvalues -- 23.84808 23.92414 24.07971 49.81245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280240 0.372441 0.236267 -0.315715 0.278809 0.147890 2 C 0.372441 4.920046 0.372441 0.117269 -0.313629 0.117269 3 C 0.236267 0.372441 5.280240 0.147890 0.278809 -0.315715 4 C -0.315715 0.117269 0.147890 5.984578 -0.092776 -0.236111 5 C 0.278809 -0.313629 0.278809 -0.092776 6.058763 -0.092776 6 C 0.147890 0.117269 -0.315715 -0.236111 -0.092776 5.984578 7 H -0.020200 0.018790 -0.003817 0.007486 -0.072663 0.430642 8 C -0.297824 0.034912 -0.297824 0.294624 -1.152159 0.294624 9 O -0.000415 -0.000006 -0.000415 -0.033036 0.303105 -0.033036 10 H -0.003817 0.018790 -0.020200 0.430642 -0.072663 0.007486 11 H 0.021512 -0.054121 0.425022 -0.048065 0.015850 -0.008464 12 H -0.065911 0.434402 -0.065911 0.022355 0.000533 0.022355 13 H 0.425022 -0.054121 0.021512 -0.008464 0.015850 -0.048065 7 8 9 10 11 12 1 C -0.020200 -0.297824 -0.000415 -0.003817 0.021512 -0.065911 2 C 0.018790 0.034912 -0.000006 0.018790 -0.054121 0.434402 3 C -0.003817 -0.297824 -0.000415 -0.020200 0.425022 -0.065911 4 C 0.007486 0.294624 -0.033036 0.430642 -0.048065 0.022355 5 C -0.072663 -1.152159 0.303105 -0.072663 0.015850 0.000533 6 C 0.430642 0.294624 -0.033036 0.007486 -0.008464 0.022355 7 H 0.493297 -0.007073 0.002521 -0.000220 0.000049 -0.000225 8 C -0.007073 7.127108 -0.073604 -0.007073 0.001490 0.001486 9 O 0.002521 -0.073604 7.880886 0.002521 -0.000014 -0.000004 10 H -0.000220 -0.007073 0.002521 0.493297 -0.004361 -0.000225 11 H 0.000049 0.001490 -0.000014 -0.004361 0.506109 -0.004351 12 H -0.000225 0.001486 -0.000004 -0.000225 -0.004351 0.504305 13 H -0.004361 0.001490 -0.000014 0.000049 -0.000187 -0.004351 13 1 C 0.425022 2 C -0.054121 3 C 0.021512 4 C -0.008464 5 C 0.015850 6 C -0.048065 7 H -0.004361 8 C 0.001490 9 O -0.000014 10 H 0.000049 11 H -0.000187 12 H -0.004351 13 H 0.506109 Mulliken charges: 1 1 C -0.058298 2 C 0.015519 3 C -0.058298 4 C -0.270678 5 C 0.844945 6 C -0.270678 7 H 0.155774 8 C 0.079825 9 O -0.048490 10 H 0.155774 11 H 0.149531 12 H 0.155542 13 H 0.149531 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091233 2 C 0.171062 3 C 0.091233 4 C -0.114904 5 C 0.844945 6 C -0.114904 8 C 0.079825 9 O -0.048490 APT charges: 1 1 C -0.170575 2 C 0.228120 3 C -0.170575 4 C 0.168906 5 C -0.477200 6 C 0.168906 7 H 0.105223 8 C 1.322489 9 O -0.585468 10 H 0.105223 11 H 0.101873 12 H 0.101205 13 H 0.101873 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068702 2 C 0.329325 3 C -0.068702 4 C 0.274129 5 C -0.477200 6 C 0.274129 8 C 1.322489 9 O -0.585468 Electronic spatial extent (au): = 896.0171 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.2530 Tot= 0.2530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2735 YY= -30.9954 ZZ= -23.9145 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8791 YY= 2.3991 ZZ= 9.4800 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -7.7591 XYY= 0.0000 XXY= -0.0000 XXZ= 7.8846 XZZ= 0.0000 YZZ= -0.0000 YYZ= -2.4307 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.0181 YYYY= -232.5529 ZZZZ= -662.3128 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -61.3433 XXZZ= -141.7178 YYZZ= -150.0215 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.106705139580D+02 E-N=-1.412652291014D+03 KE= 3.434110323702D+02 Symmetry A1 KE= 2.499918683941D+02 Symmetry A2 KE= 2.303395504938D+00 Symmetry B1 KE= 8.599985262677D+00 Symmetry B2 KE= 8.251578320850D+01 Exact polarizability: 39.892 0.000 76.302 -0.000 -0.000 115.529 Approx polarizability: 62.084 0.000 130.660 -0.000 -0.000 214.717 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 --- -7.2347 -3.5156 0.0003 0.0005 0.0009 0.7507 Low frequencies --- 127.9195 154.7329 382.3705 Diagonal vibrational polarizability: 6.2166149 3.3420511 9.5216468 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 B2 A2 Frequencies -- 127.9193 154.7329 382.3705 Red. masses -- 5.6738 6.5418 2.8022 Frc consts -- 0.0547 0.0923 0.2414 IR Inten -- 0.0396 1.7349 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.00 -0.00 0.00 0.02 0.16 0.21 -0.00 -0.00 2 6 0.27 -0.00 -0.00 0.00 0.12 0.00 0.00 -0.00 -0.00 3 6 0.07 -0.00 0.00 0.00 0.02 -0.16 -0.21 0.00 -0.00 4 6 -0.23 0.00 0.00 -0.00 -0.18 -0.16 0.20 -0.00 -0.00 5 6 -0.32 0.00 0.00 -0.00 -0.27 0.00 0.00 -0.00 0.00 6 6 -0.23 0.00 -0.00 -0.00 -0.18 0.16 -0.20 -0.00 -0.00 7 1 -0.34 0.00 -0.00 -0.00 -0.26 0.29 -0.49 0.00 0.00 8 6 -0.06 0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.00 0.00 9 8 0.31 -0.00 0.00 0.00 0.42 -0.00 -0.00 0.00 0.00 10 1 -0.34 0.00 0.00 -0.00 -0.26 -0.29 0.49 0.00 -0.00 11 1 0.17 -0.00 0.00 0.00 0.10 -0.30 -0.43 0.00 0.00 12 1 0.57 -0.00 -0.00 0.00 0.26 0.00 0.00 -0.00 -0.00 13 1 0.17 -0.00 -0.00 0.00 0.10 0.30 0.43 0.00 -0.00 4 5 6 B1 A1 B1 Frequencies -- 389.7950 456.1692 603.0149 Red. masses -- 3.6987 8.6525 7.0901 Frc consts -- 0.3311 1.0608 1.5190 IR Inten -- 0.1796 3.9488 27.4164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.00 -0.00 -0.00 -0.12 -0.19 0.11 0.00 -0.00 2 6 0.24 -0.00 -0.00 -0.00 0.00 -0.37 -0.12 -0.00 -0.00 3 6 -0.15 -0.00 -0.00 0.00 0.12 -0.19 0.11 -0.00 0.00 4 6 -0.11 0.00 -0.00 0.00 0.13 -0.13 -0.10 0.00 0.00 5 6 0.24 0.00 0.00 -0.00 -0.00 0.20 -0.30 0.00 -0.00 6 6 -0.11 0.00 -0.00 0.00 -0.13 -0.13 -0.10 0.00 -0.00 7 1 -0.28 0.00 0.00 0.00 -0.02 -0.33 0.17 0.00 -0.00 8 6 0.21 0.00 0.00 -0.00 0.00 0.37 0.59 -0.00 0.00 9 8 -0.10 -0.00 0.00 0.00 0.00 0.40 -0.21 0.00 0.00 10 1 -0.28 -0.00 -0.00 -0.00 0.02 -0.33 0.17 0.00 0.00 11 1 -0.34 0.00 -0.00 0.00 0.03 -0.04 0.44 -0.00 0.00 12 1 0.61 -0.00 -0.00 -0.00 0.00 -0.37 -0.13 -0.00 -0.00 13 1 -0.34 -0.00 0.00 -0.00 -0.03 -0.04 0.44 0.00 -0.00 7 8 9 B2 B2 B1 Frequencies -- 605.1217 656.6268 665.7594 Red. masses -- 6.7773 8.6439 1.9907 Frc consts -- 1.4621 2.1958 0.5199 IR Inten -- 3.3363 4.0225 36.2096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.20 -0.18 0.00 -0.17 0.23 -0.14 -0.00 0.00 2 6 0.00 0.17 0.00 -0.00 -0.04 -0.00 0.08 -0.00 -0.00 3 6 -0.00 0.20 0.18 0.00 -0.17 -0.23 -0.14 -0.00 -0.00 4 6 0.00 -0.28 0.17 0.00 -0.03 -0.18 0.10 0.00 -0.00 5 6 -0.00 -0.18 -0.00 -0.00 0.02 0.00 -0.15 0.00 0.00 6 6 -0.00 -0.28 -0.17 -0.00 -0.03 0.18 0.10 0.00 0.00 7 1 0.00 -0.37 -0.02 0.00 -0.01 0.15 0.54 0.00 -0.00 8 6 0.00 0.31 -0.00 0.00 0.65 -0.00 -0.00 -0.00 0.00 9 8 -0.00 -0.09 -0.00 -0.00 -0.17 -0.00 -0.00 0.00 0.00 10 1 0.00 -0.37 0.02 0.00 -0.01 -0.15 0.54 0.00 0.00 11 1 0.00 0.31 0.00 0.00 -0.16 -0.25 0.08 -0.00 -0.00 12 1 0.00 -0.13 0.00 -0.00 0.31 0.00 0.57 -0.00 0.00 13 1 0.00 0.31 -0.00 0.00 -0.16 0.25 0.08 -0.00 -0.00 10 11 12 A1 B1 A2 Frequencies -- 772.0327 774.9715 841.6747 Red. masses -- 6.0618 1.5628 1.2568 Frc consts -- 2.1287 0.5530 0.5246 IR Inten -- 1.3757 41.3563 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.27 -0.14 -0.00 0.00 -0.00 -0.05 -0.00 0.00 2 6 0.00 -0.00 0.23 -0.10 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.27 -0.14 -0.00 -0.00 -0.00 0.05 -0.00 -0.00 4 6 0.00 -0.24 -0.11 -0.09 -0.00 -0.00 0.09 0.00 -0.00 5 6 -0.00 0.00 -0.09 0.15 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.24 -0.11 -0.09 0.00 -0.00 -0.09 -0.00 0.00 7 1 -0.00 0.19 0.00 0.23 0.00 -0.00 0.56 -0.00 -0.00 8 6 0.00 0.00 0.14 -0.04 0.00 0.00 0.00 -0.00 -0.00 9 8 -0.00 -0.00 0.20 0.01 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.19 0.00 0.23 -0.00 0.00 -0.56 -0.00 -0.00 11 1 -0.00 -0.09 -0.46 0.59 -0.00 -0.00 -0.42 0.00 0.00 12 1 -0.00 -0.00 0.23 0.40 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 0.09 -0.46 0.59 0.00 -0.00 0.42 0.00 -0.00 13 14 15 B1 A2 A1 Frequencies -- 974.6534 1002.9267 1006.8583 Red. masses -- 1.3171 1.3732 6.1105 Frc consts -- 0.7372 0.8138 3.6498 IR Inten -- 1.0658 0.0000 11.5735 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.00 0.10 -0.00 0.00 0.00 0.03 -0.03 2 6 0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.40 3 6 0.03 -0.00 -0.00 -0.10 0.00 0.00 -0.00 -0.03 -0.03 4 6 -0.09 0.00 -0.00 0.08 -0.00 0.00 0.00 0.34 -0.19 5 6 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 6 6 -0.09 -0.00 -0.00 -0.08 0.00 0.00 -0.00 -0.34 -0.19 7 1 0.58 -0.00 -0.00 0.39 0.00 -0.00 0.00 -0.39 -0.15 8 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 9 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 10 1 0.58 0.00 0.00 -0.39 -0.00 0.00 -0.00 0.39 -0.15 11 1 -0.22 -0.00 0.00 0.57 0.00 -0.00 0.00 0.00 -0.06 12 1 -0.46 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.42 13 1 -0.22 0.00 0.00 -0.57 -0.00 0.00 -0.00 -0.00 -0.06 16 17 18 A1 B1 B2 Frequencies -- 1034.1580 1042.9360 1120.9899 Red. masses -- 2.3221 1.4041 1.6338 Frc consts -- 1.4632 0.8998 1.2097 IR Inten -- 0.5292 0.3584 1.5792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.20 -0.02 0.09 0.00 -0.00 -0.00 -0.07 0.05 2 6 0.00 -0.00 -0.14 -0.14 -0.00 -0.00 0.00 0.10 -0.00 3 6 -0.00 -0.20 -0.02 0.09 -0.00 -0.00 0.00 -0.07 -0.05 4 6 0.00 0.09 0.05 -0.02 0.00 0.00 0.00 -0.05 0.10 5 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.07 0.00 6 6 0.00 -0.09 0.05 -0.02 -0.00 0.00 0.00 -0.05 -0.10 7 1 -0.00 -0.26 0.34 0.13 -0.00 0.00 -0.00 0.15 -0.46 8 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 9 8 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 10 1 -0.00 0.26 0.34 0.13 0.00 0.00 -0.00 0.15 0.46 11 1 0.00 -0.40 0.29 -0.46 -0.00 0.00 -0.00 0.05 -0.27 12 1 -0.00 -0.00 -0.15 0.72 -0.00 -0.00 -0.00 0.58 -0.00 13 1 0.00 0.40 0.29 -0.46 0.00 0.00 0.00 0.05 0.27 19 20 21 A1 B2 A1 Frequencies -- 1203.6649 1207.9906 1244.1136 Red. masses -- 1.4310 1.1132 2.8271 Frc consts -- 1.2215 0.9571 2.5781 IR Inten -- 73.7625 3.0878 47.0489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 0.02 0.00 -0.03 -0.04 0.00 0.04 -0.10 2 6 -0.00 0.00 0.02 -0.00 0.07 -0.00 0.00 -0.00 0.01 3 6 0.00 -0.05 0.02 0.00 -0.03 0.04 -0.00 -0.04 -0.10 4 6 -0.00 -0.02 -0.05 -0.00 -0.00 -0.01 0.00 0.02 0.07 5 6 0.00 -0.00 0.15 -0.00 -0.01 -0.00 0.00 -0.00 0.33 6 6 0.00 0.02 -0.05 0.00 -0.00 0.01 -0.00 -0.02 0.07 7 1 -0.00 0.29 -0.50 0.00 -0.08 0.15 0.00 -0.05 0.13 8 6 0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.04 9 8 -0.00 -0.00 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.11 10 1 0.00 -0.29 -0.50 0.00 -0.08 -0.15 -0.00 0.05 0.13 11 1 -0.00 -0.22 0.31 -0.00 -0.26 0.43 -0.00 0.23 -0.59 12 1 0.00 0.00 0.01 0.00 0.65 -0.00 -0.00 -0.00 0.00 13 1 0.00 0.22 0.31 -0.00 -0.26 -0.43 -0.00 -0.23 -0.59 22 23 24 B2 B2 B2 Frequencies -- 1333.5980 1374.6480 1476.1671 Red. masses -- 3.0395 1.8631 2.2794 Frc consts -- 3.1850 2.0743 2.9264 IR Inten -- 1.2649 15.6876 42.8770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.10 0.00 -0.02 -0.06 -0.00 0.05 0.18 2 6 -0.00 0.08 0.00 -0.00 0.14 0.00 -0.00 0.04 -0.00 3 6 0.00 -0.08 0.10 0.00 -0.02 0.06 0.00 0.05 -0.18 4 6 -0.00 -0.10 -0.07 0.00 -0.06 -0.14 -0.00 -0.08 0.08 5 6 -0.00 0.34 0.00 0.00 0.01 -0.00 0.00 0.15 -0.00 6 6 0.00 -0.10 0.07 -0.00 -0.06 0.14 0.00 -0.08 -0.08 7 1 0.00 -0.33 0.44 -0.00 0.31 -0.46 -0.00 -0.16 0.01 8 6 -0.00 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 9 8 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 10 1 0.00 -0.33 -0.44 -0.00 0.31 0.46 0.00 -0.16 -0.01 11 1 -0.00 0.14 -0.28 0.00 -0.11 0.22 -0.00 -0.31 0.41 12 1 -0.00 -0.06 -0.00 -0.00 -0.43 -0.00 -0.00 -0.54 -0.00 13 1 0.00 0.14 0.28 -0.00 -0.11 -0.22 0.00 -0.31 -0.41 25 26 27 A1 B2 A1 Frequencies -- 1505.4279 1587.3300 1616.4526 Red. masses -- 1.8963 3.8257 4.7641 Frc consts -- 2.5320 5.6793 7.3343 IR Inten -- 1.2850 0.0534 152.6634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 -0.07 0.00 -0.17 -0.01 -0.00 0.07 0.28 2 6 0.00 0.00 0.08 -0.00 0.34 -0.00 0.00 -0.00 -0.15 3 6 0.00 0.09 -0.07 0.00 -0.17 0.01 0.00 -0.07 0.28 4 6 0.00 -0.09 -0.09 -0.00 0.13 0.11 0.00 -0.05 -0.25 5 6 -0.00 0.00 0.12 -0.00 -0.16 -0.00 0.00 0.00 0.12 6 6 -0.00 0.09 -0.09 -0.00 0.13 -0.11 0.00 0.05 -0.25 7 1 0.00 -0.22 0.45 0.00 -0.12 0.31 0.00 -0.27 0.25 8 6 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.02 9 8 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 0.22 0.45 0.00 -0.12 -0.31 -0.00 0.27 0.25 11 1 0.00 -0.19 0.41 -0.00 -0.11 -0.15 0.00 0.29 -0.30 12 1 0.00 -0.00 0.09 -0.00 -0.67 -0.00 0.00 0.00 -0.17 13 1 0.00 0.19 0.41 0.00 -0.11 0.15 -0.00 -0.29 -0.30 28 29 30 A1 A1 B2 Frequencies -- 2280.8173 3189.6932 3198.8589 Red. masses -- 13.1056 1.0902 1.0897 Frc consts -- 40.1687 6.5351 6.5699 IR Inten -- 934.3915 0.0159 0.4272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.02 0.02 -0.00 0.04 -0.02 2 6 -0.00 0.00 -0.01 0.00 -0.00 -0.07 -0.00 -0.00 -0.00 3 6 0.00 -0.01 0.02 0.00 0.02 0.02 0.00 0.04 0.02 4 6 -0.00 -0.02 -0.03 0.00 -0.01 0.01 0.00 -0.04 0.02 5 6 0.00 -0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.03 0.00 0.01 0.01 -0.00 -0.04 -0.02 7 1 0.00 -0.01 0.02 -0.00 -0.15 -0.09 0.00 0.44 0.26 8 6 -0.00 0.00 0.84 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 8 0.00 -0.00 -0.53 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.01 0.02 -0.00 0.15 -0.09 -0.00 0.44 -0.26 11 1 0.00 0.01 0.01 -0.00 -0.30 -0.18 -0.00 -0.42 -0.25 12 1 -0.00 0.00 -0.00 -0.00 -0.00 0.83 -0.00 0.00 0.00 13 1 -0.00 -0.01 0.01 -0.00 0.30 -0.18 0.00 -0.42 0.25 31 32 33 A1 B2 A1 Frequencies -- 3200.5801 3209.3869 3211.8390 Red. masses -- 1.0928 1.0964 1.0990 Frc consts -- 6.5953 6.6536 6.6795 IR Inten -- 6.5674 11.9296 0.6100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.01 0.00 -0.04 0.03 -0.00 0.04 -0.03 2 6 -0.00 0.00 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.03 3 6 -0.00 -0.02 -0.01 -0.00 -0.04 -0.03 -0.00 -0.04 -0.03 4 6 -0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 -0.03 0.02 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 -0.04 -0.02 -0.00 -0.04 -0.02 -0.00 0.03 0.02 7 1 0.00 0.48 0.28 0.00 0.42 0.25 -0.00 -0.33 -0.20 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.00 -0.48 0.28 -0.00 0.42 -0.25 -0.00 0.33 -0.20 11 1 0.00 0.24 0.14 0.00 0.44 0.26 0.00 0.47 0.28 12 1 -0.00 -0.00 0.46 0.00 -0.00 0.00 -0.00 -0.00 0.30 13 1 0.00 -0.24 0.14 -0.00 0.44 -0.26 0.00 -0.47 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 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 Molecular mass: 105.03404 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.451806 1178.394195 1505.846000 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26451 0.07350 0.05752 Rotational constants (GHZ): 5.51147 1.53153 1.19849 Zero-point vibrational energy 259908.3 (Joules/Mol) 62.11958 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.05 222.63 550.15 560.83 656.33 (Kelvin) 867.60 870.64 944.74 957.88 1110.78 1115.01 1210.98 1402.31 1442.99 1448.64 1487.92 1500.55 1612.85 1731.81 1738.03 1790.00 1918.75 1977.81 2123.88 2165.97 2283.81 2325.71 3281.59 4589.26 4602.44 4604.92 4617.59 4621.12 Zero-point correction= 0.098994 (Hartree/Particle) Thermal correction to Energy= 0.105144 Thermal correction to Enthalpy= 0.106088 Thermal correction to Gibbs Free Energy= 0.069182 Sum of electronic and zero-point Energies= -344.689032 Sum of electronic and thermal Energies= -344.682882 Sum of electronic and thermal Enthalpies= -344.681938 Sum of electronic and thermal Free Energies= -344.718844 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.979 23.141 77.675 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.864 Rotational 0.889 2.981 26.477 Vibrational 64.201 17.180 11.334 Vibration 1 0.611 1.925 2.977 Vibration 2 0.620 1.897 2.613 Vibration 3 0.752 1.508 1.030 Vibration 4 0.758 1.492 1.001 Vibration 5 0.814 1.347 0.777 Vibration 6 0.961 1.025 0.444 Vibration 7 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.150826D-31 -31.821525 -73.271769 Total V=0 0.515758D+14 13.712446 31.574074 Vib (Bot) 0.261277D-44 -44.582899 -102.655919 Vib (Bot) 1 0.159453D+01 0.202632 0.466577 Vib (Bot) 2 0.130863D+01 0.116816 0.268979 Vib (Bot) 3 0.472069D+00 -0.325995 -0.750631 Vib (Bot) 4 0.460645D+00 -0.336633 -0.775127 Vib (Bot) 5 0.374040D+00 -0.427082 -0.983392 Vib (Bot) 6 0.246853D+00 -0.607561 -1.398961 Vib (Bot) 7 0.245459D+00 -0.610022 -1.404627 Vib (V=0) 0.893454D+01 0.951072 2.189924 Vib (V=0) 1 0.217108D+01 0.336676 0.775226 Vib (V=0) 2 0.190089D+01 0.278958 0.642325 Vib (V=0) 3 0.118764D+01 0.074685 0.171968 Vib (V=0) 4 0.117985D+01 0.071826 0.165386 Vib (V=0) 5 0.112442D+01 0.050930 0.117271 Vib (V=0) 6 0.105762D+01 0.024328 0.056018 Vib (V=0) 7 0.105700D+01 0.024075 0.055436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.423106D+08 7.626449 17.560548 Rotational 0.136435D+06 5.134925 11.823601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021114 -0.000000000 -0.000045424 2 6 -0.000048984 0.000000000 0.000028281 3 6 0.000049895 -0.000000000 0.000004427 4 6 -0.000063679 0.000000000 0.000010509 5 6 0.000078363 -0.000000000 -0.000045243 6 6 -0.000040940 0.000000000 0.000049893 7 1 0.000011360 -0.000000000 -0.000017091 8 6 0.000001224 0.000000000 -0.000000707 9 8 -0.000026126 0.000000000 0.000015084 10 1 0.000020482 -0.000000000 -0.000001293 11 1 0.000001544 0.000000000 0.000011269 12 1 0.000004733 -0.000000000 -0.000002732 13 1 -0.000008987 0.000000000 -0.000006972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078363 RMS 0.000026204 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038816 RMS 0.000012779 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 --- 0.01245 0.01551 0.01639 0.02247 0.02308 Eigenvalues --- 0.02499 0.02742 0.02892 0.02983 0.08461 Eigenvalues --- 0.08788 0.11229 0.11697 0.12096 0.12648 Eigenvalues --- 0.12834 0.15197 0.18659 0.18858 0.19393 Eigenvalues --- 0.28675 0.33855 0.35975 0.35976 0.36135 Eigenvalues --- 0.36181 0.36307 0.41659 0.42184 0.43826 Eigenvalues --- 0.45888 0.51315 1.25918 Angle between quadratic step and forces= 26.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.55D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64240 0.00004 0.00000 0.00010 0.00010 2.64250 R2 2.60415 -0.00001 0.00000 -0.00005 -0.00005 2.60410 R3 2.04491 0.00001 0.00000 0.00003 0.00003 2.04494 R4 2.64240 0.00004 0.00000 0.00010 0.00010 2.64250 R5 2.04740 -0.00001 0.00000 -0.00002 -0.00002 2.04738 R6 2.60415 -0.00001 0.00000 -0.00005 -0.00005 2.60410 R7 2.04491 0.00001 0.00000 0.00003 0.00003 2.04494 R8 2.67995 0.00001 0.00000 0.00004 0.00004 2.67999 R9 2.04507 0.00002 0.00000 0.00005 0.00005 2.04512 R10 2.67995 0.00001 0.00000 0.00004 0.00004 2.67999 R11 2.60648 -0.00003 0.00000 -0.00010 -0.00010 2.60637 R12 2.04507 0.00002 0.00000 0.00005 0.00005 2.04512 R13 2.12877 -0.00003 0.00000 -0.00002 -0.00002 2.12875 A1 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A2 2.09813 0.00000 0.00000 0.00001 0.00001 2.09814 A3 2.08891 -0.00000 0.00000 -0.00001 -0.00001 2.08890 A4 2.12271 -0.00002 0.00000 -0.00007 -0.00007 2.12264 A5 2.08024 0.00001 0.00000 0.00004 0.00004 2.08027 A6 2.08024 0.00001 0.00000 0.00004 0.00004 2.08027 A7 2.09615 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A8 2.09813 0.00000 0.00000 0.00001 0.00001 2.09814 A9 2.08891 -0.00000 0.00000 -0.00001 -0.00001 2.08890 A10 2.05765 0.00002 0.00000 0.00012 0.00012 2.05777 A11 2.11971 0.00000 0.00000 0.00003 0.00003 2.11974 A12 2.10583 -0.00002 0.00000 -0.00014 -0.00014 2.10568 A13 2.13605 -0.00002 0.00000 -0.00015 -0.00015 2.13590 A14 2.07357 0.00001 0.00000 0.00008 0.00008 2.07364 A15 2.07357 0.00001 0.00000 0.00008 0.00008 2.07364 A16 2.05765 0.00002 0.00000 0.00012 0.00012 2.05777 A17 2.11971 0.00000 0.00000 0.00003 0.00003 2.11974 A18 2.10583 -0.00002 0.00000 -0.00014 -0.00014 2.10568 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 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 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.728088D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3983 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3781 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0821 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3983 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3781 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0821 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4182 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0822 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4182 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3793 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(8,9) 1.1265 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1006 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.2138 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.6856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6225 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.1887 -DE/DX = 0.0 ! ! A6 A(3,2,12) 119.1887 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1006 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.2138 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.6856 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.8947 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.4504 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.6549 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.3868 -DE/DX = 0.0 ! ! A14 A(4,5,8) 118.8066 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.8066 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.8947 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.4504 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.6549 -DE/DX = 0.0 ! ! A19 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 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 0.995448D-01 0.253018D+00 0.843976D+00 x -0.862083D-01 -0.219120D+00 -0.730904D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.497724D-01 0.126509D+00 0.421988D+00 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 0.772408D+02 0.114459D+02 0.127353D+02 aniso 0.655187D+02 0.970886D+01 0.108026D+02 xx 0.105722D+03 0.156664D+02 0.174312D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.398918D+02 0.591135D+01 0.657726D+01 zx -0.169857D+02 -0.251702D+01 -0.280056D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.861086D+02 0.127600D+02 0.141974D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02440506 0.00000000 -0.10358137 6 2.33126666 0.00000000 1.18508531 6 4.63812825 0.00000000 -0.10358137 6 4.67957297 0.00000000 -2.70740626 6 2.33126666 0.00000000 -3.99874954 6 -0.01703966 0.00000000 -2.70740626 1 -1.77842982 0.00000000 -3.74653979 6 2.33126666 0.00000000 -6.60522701 8 2.33126666 0.00000000 -8.73399965 1 6.44096313 0.00000000 -3.74653979 1 6.39831318 0.00000000 0.93728317 1 2.33126666 0.00000000 3.23248333 1 -1.73577987 -0.00000000 0.93728317 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.995448D-01 0.253018D+00 0.843976D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.995448D-01 0.253018D+00 0.843976D+00 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 0.772408D+02 0.114459D+02 0.127353D+02 aniso 0.655187D+02 0.970886D+01 0.108026D+02 xx 0.763019D+02 0.113068D+02 0.125805D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.398918D+02 0.591135D+01 0.657726D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.115529D+03 0.171196D+02 0.190481D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H5O1(1+)\BESSELMAN\21 -Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C7H5O(+1) benzoylium\\1,1\C,0.053926666,0.,-0.016222 0749\C,0.0737246198,0.,1.3819350708\C,1.2746652495,0.,2.0981591747\C,2 .4789142876,0.,1.4282101024\C,2.4493771615,0.,0.0103514365\C,1.2362441 011,0.,-0.7241577981\H,1.2464153896,0.,-1.8063121698\C,3.6438760237,0. 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ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 9 minutes 58.6 seconds. Elapsed time: 0 days 0 hours 10 minutes 0.1 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 21 15:48:04 2024.