Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199533/Gau-591695.inp" -scrdir="/scratch/webmo-1704971/199533/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 591696. 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 16-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C6H5O(-1) phenoxide ------------------- 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.5 B9 1.09 B10 1.09 B11 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 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(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,11) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.5 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 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 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 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(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 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= 64 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 1 0 3.411274 0.000000 -0.545000 9 8 0 3.766344 0.000000 2.174500 10 1 0 1.233653 0.000000 3.226750 11 1 0 -0.943968 0.000000 1.969500 12 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 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 O 4.349000 3.840293 2.532973 1.500000 2.532973 10 H 3.454536 2.184034 1.090000 2.184034 3.454536 11 H 2.184034 1.090000 2.184034 3.454536 3.939000 12 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 H 2.184034 2.514500 0.000000 9 O 3.840293 4.714771 2.742582 0.000000 10 H 3.939000 5.029000 4.355242 2.742582 0.000000 11 H 3.454536 4.355242 5.029000 4.714771 2.514500 12 H 2.184034 2.514500 4.355242 5.439000 4.355242 11 12 11 H 0.000000 12 H 2.514500 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 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 0.000000 -1.850653 2 6 0 0.000000 1.233653 -1.138403 3 6 0 0.000000 1.233653 0.286097 4 6 0 -0.000000 -0.000000 0.998347 5 6 0 -0.000000 -1.233653 0.286097 6 6 0 -0.000000 -1.233653 -1.138403 7 1 0 0.000000 -2.177621 -1.683403 8 1 0 -0.000000 -2.177621 0.831097 9 8 0 -0.000000 -0.000000 2.498347 10 1 0 0.000000 2.177621 0.831097 11 1 0 0.000000 2.177621 -1.683403 12 1 0 0.000000 0.000000 -2.940653 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 2.5073967 1.7205972 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.2086196151 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 4.18D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (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 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -306.965330341 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.85855 -10.04700 -10.02868 -10.02868 -10.01818 Alpha occ. eigenvalues -- -10.00852 -10.00851 -0.70146 -0.65754 -0.58044 Alpha occ. eigenvalues -- -0.54997 -0.44150 -0.42136 -0.34555 -0.29811 Alpha occ. eigenvalues -- -0.28168 -0.26467 -0.22597 -0.20330 -0.19208 Alpha occ. eigenvalues -- -0.14554 -0.11238 -0.09568 -0.02352 -0.01171 Alpha virt. eigenvalues -- 0.11733 0.13180 0.13544 0.14405 0.15584 Alpha virt. eigenvalues -- 0.16621 0.17104 0.18521 0.19570 0.20798 Alpha virt. eigenvalues -- 0.22284 0.22286 0.22657 0.25338 0.25490 Alpha virt. eigenvalues -- 0.26407 0.26646 0.27436 0.27550 0.28824 Alpha virt. eigenvalues -- 0.29302 0.30780 0.31184 0.32281 0.32382 Alpha virt. eigenvalues -- 0.33065 0.33950 0.34241 0.34892 0.35821 Alpha virt. eigenvalues -- 0.37213 0.37549 0.39288 0.43215 0.44429 Alpha virt. eigenvalues -- 0.45275 0.46153 0.48374 0.49130 0.53006 Alpha virt. eigenvalues -- 0.53437 0.58802 0.61798 0.62414 0.64170 Alpha virt. eigenvalues -- 0.65465 0.65767 0.68374 0.68658 0.70119 Alpha virt. eigenvalues -- 0.70929 0.71090 0.72245 0.75864 0.75938 Alpha virt. eigenvalues -- 0.77194 0.77765 0.79208 0.79911 0.83562 Alpha virt. eigenvalues -- 0.83801 0.84428 0.86780 0.91046 0.91164 Alpha virt. eigenvalues -- 0.91619 0.93475 0.93852 0.95793 0.96464 Alpha virt. eigenvalues -- 0.96535 0.98024 0.98498 1.02083 1.04666 Alpha virt. eigenvalues -- 1.04947 1.14851 1.15323 1.26337 1.26630 Alpha virt. eigenvalues -- 1.26844 1.28530 1.35642 1.35743 1.36184 Alpha virt. eigenvalues -- 1.38819 1.39387 1.44439 1.44683 1.45164 Alpha virt. eigenvalues -- 1.46045 1.46786 1.47321 1.48975 1.51360 Alpha virt. eigenvalues -- 1.61841 1.62862 1.65922 1.66039 1.67475 Alpha virt. eigenvalues -- 1.68242 1.71678 1.78172 1.79098 1.83250 Alpha virt. eigenvalues -- 1.90542 1.91554 1.94225 1.95840 1.96239 Alpha virt. eigenvalues -- 2.11923 2.12788 2.15486 2.16375 2.32488 Alpha virt. eigenvalues -- 2.37773 2.45374 2.45437 2.46849 2.51616 Alpha virt. eigenvalues -- 2.73905 2.75725 2.77662 2.77884 2.78954 Alpha virt. eigenvalues -- 2.88418 2.88516 2.90245 2.91360 2.98082 Alpha virt. eigenvalues -- 2.98125 2.98860 3.00049 3.01544 3.08417 Alpha virt. eigenvalues -- 3.11964 3.23700 3.24816 3.27121 3.30828 Alpha virt. eigenvalues -- 3.35673 3.37339 3.42116 3.46498 3.47541 Alpha virt. eigenvalues -- 3.47812 3.49118 3.50832 3.51167 3.54400 Alpha virt. eigenvalues -- 3.54802 3.63614 3.66021 3.70022 3.71001 Alpha virt. eigenvalues -- 3.72510 3.72992 3.73281 3.73655 3.77513 Alpha virt. eigenvalues -- 3.83191 3.86942 3.88643 3.89923 3.92403 Alpha virt. eigenvalues -- 3.94120 3.98319 4.03489 4.06265 4.10046 Alpha virt. eigenvalues -- 4.10383 4.16109 4.21842 4.55376 4.62528 Alpha virt. eigenvalues -- 4.72592 4.86330 4.90811 5.28615 5.28862 Alpha virt. eigenvalues -- 5.50104 5.80102 7.03813 7.08181 7.19596 Alpha virt. eigenvalues -- 7.39639 7.56505 23.76949 24.06987 24.07131 Alpha virt. eigenvalues -- 24.15797 24.19498 24.19760 50.21378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308696 0.277504 0.265209 -0.553847 0.265209 0.277504 2 C 0.277504 5.869337 -1.098051 0.399287 0.647959 -0.239780 3 C 0.265209 -1.098051 13.160456 -1.392862 -5.774264 0.647959 4 C -0.553847 0.399287 -1.392862 8.022568 -1.392862 0.399287 5 C 0.265209 0.647959 -5.774264 -1.392862 13.160456 -1.098051 6 C 0.277504 -0.239780 0.647959 0.399287 -1.098051 5.869337 7 H -0.056182 0.040885 -0.037578 -0.020729 0.007678 0.378532 8 H 0.028220 -0.023498 0.090224 -0.003290 0.399221 -0.162440 9 O -0.028406 0.028523 -0.417883 1.042089 -0.417883 0.028523 10 H 0.028220 -0.162440 0.399221 -0.003290 0.090224 -0.023498 11 H -0.056182 0.378532 0.007678 -0.020729 -0.037578 0.040885 12 H 0.411106 -0.062655 0.020603 -0.009725 0.020603 -0.062655 7 8 9 10 11 12 1 C -0.056182 0.028220 -0.028406 0.028220 -0.056182 0.411106 2 C 0.040885 -0.023498 0.028523 -0.162440 0.378532 -0.062655 3 C -0.037578 0.090224 -0.417883 0.399221 0.007678 0.020603 4 C -0.020729 -0.003290 1.042089 -0.003290 -0.020729 -0.009725 5 C 0.007678 0.399221 -0.417883 0.090224 -0.037578 0.020603 6 C 0.378532 -0.162440 0.028523 -0.023498 0.040885 -0.062655 7 H 0.659402 -0.006172 -0.000722 0.000141 -0.000616 -0.005958 8 H -0.006172 0.617831 -0.001991 -0.000334 0.000141 -0.000486 9 O -0.000722 -0.001991 8.527162 -0.001991 -0.000722 0.000165 10 H 0.000141 -0.000334 -0.001991 0.617831 -0.006172 -0.000486 11 H -0.000616 0.000141 -0.000722 -0.006172 0.659402 -0.005958 12 H -0.005958 -0.000486 0.000165 -0.000486 -0.005958 0.660792 Mulliken charges: 1 1 C -0.167054 2 C -0.055603 3 C 0.129289 4 C -0.465897 5 C 0.129289 6 C -0.055603 7 H 0.041321 8 H 0.062573 9 O -0.756863 10 H 0.062573 11 H 0.041321 12 H 0.034653 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.132400 2 C -0.014282 3 C 0.191862 4 C -0.465897 5 C 0.191862 6 C -0.014282 9 O -0.756863 Electronic spatial extent (au): = 708.7337 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -6.6612 Tot= 6.6612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2507 YY= -44.7082 ZZ= -70.6853 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6307 YY= 10.1732 ZZ= -15.8039 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -55.8543 XYY= 0.0000 XXY= -0.0000 XXZ= 3.8940 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.6526 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.9128 YYYY= -338.3113 ZZZZ= -801.9898 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -77.8805 XXZZ= -130.2584 YYZZ= -166.2137 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.522086196151D+02 E-N=-1.229205428023D+03 KE= 3.050358482429D+02 Symmetry A1 KE= 2.122881521934D+02 Symmetry A2 KE= 2.163405541789D+00 Symmetry B1 KE= 8.150827601846D+00 Symmetry B2 KE= 8.243346290582D+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 0.009414795 -0.000000000 0.005435634 2 6 0.027554630 0.000000000 -0.008960889 3 6 -0.020150104 0.000000000 -0.021366480 4 6 0.098687845 -0.000000000 0.056977454 5 6 -0.028578966 0.000000000 -0.006767261 6 6 0.006016958 0.000000000 0.028343454 7 1 -0.000267467 -0.000000000 0.002490677 8 1 -0.002721309 -0.000000000 0.005150913 9 8 -0.097685851 0.000000000 -0.056398952 10 1 0.003100167 -0.000000000 -0.004932179 11 1 0.002023256 -0.000000000 -0.001476972 12 1 0.002606047 0.000000000 0.001504602 ------------------------------------------------------------------- Cartesian Forces: Max 0.098687845 RMS 0.028538945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112797905 RMS 0.017204454 Search for a local minimum. Step number 1 out of a maximum of 64 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 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.23483 0.25000 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-4.23437464D-02 EMin= 1.76466778D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.03588801 RMS(Int)= 0.01014632 Iteration 2 RMS(Cart)= 0.00977824 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000117 ClnCor: largest displacement from symmetrization is 4.75D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02271 0.00000 -0.04440 -0.04440 2.64752 R2 2.69191 -0.02271 0.00000 -0.04440 -0.04440 2.64752 R3 2.05980 -0.00301 0.00000 -0.00687 -0.00687 2.05293 R4 2.69191 -0.02734 0.00000 -0.05292 -0.05292 2.63899 R5 2.05980 -0.00249 0.00000 -0.00568 -0.00568 2.05412 R6 2.69191 -0.01345 0.00000 -0.02560 -0.02560 2.66631 R7 2.05980 -0.00493 0.00000 -0.01125 -0.01125 2.04855 R8 2.69191 -0.01345 0.00000 -0.02560 -0.02560 2.66631 R9 2.83459 -0.11280 0.00000 -0.27451 -0.27451 2.56008 R10 2.69191 -0.02734 0.00000 -0.05292 -0.05292 2.63899 R11 2.05980 -0.00493 0.00000 -0.01125 -0.01125 2.04855 R12 2.05980 -0.00249 0.00000 -0.00568 -0.00568 2.05412 A1 2.09440 -0.00482 0.00000 -0.01854 -0.01853 2.07586 A2 2.09440 0.00241 0.00000 0.00927 0.00927 2.10366 A3 2.09440 0.00241 0.00000 0.00927 0.00927 2.10366 A4 2.09440 0.00414 0.00000 0.01270 0.01270 2.10710 A5 2.09440 -0.00234 0.00000 -0.00756 -0.00756 2.08683 A6 2.09440 -0.00179 0.00000 -0.00514 -0.00514 2.08926 A7 2.09440 0.00318 0.00000 0.01106 0.01106 2.10546 A8 2.09440 0.00160 0.00000 0.00853 0.00853 2.10292 A9 2.09440 -0.00478 0.00000 -0.01959 -0.01959 2.07480 A10 2.09440 -0.00982 0.00000 -0.02900 -0.02900 2.06540 A11 2.09440 0.00491 0.00000 0.01450 0.01450 2.10889 A12 2.09440 0.00491 0.00000 0.01450 0.01450 2.10889 A13 2.09440 0.00318 0.00000 0.01106 0.01106 2.10546 A14 2.09440 -0.00478 0.00000 -0.01959 -0.01959 2.07480 A15 2.09440 0.00160 0.00000 0.00853 0.00853 2.10292 A16 2.09440 0.00414 0.00000 0.01270 0.01270 2.10710 A17 2.09440 -0.00234 0.00000 -0.00756 -0.00756 2.08683 A18 2.09440 -0.00179 0.00000 -0.00514 -0.00514 2.08926 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 0.112798 0.000450 NO RMS Force 0.017204 0.000300 NO Maximum Displacement 0.228000 0.001800 NO RMS Displacement 0.043876 0.001200 NO Predicted change in Energy=-2.282580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020461 0.000000 0.011813 2 6 0 0.033443 0.000000 1.412758 3 6 0 1.240436 0.000000 2.115159 4 6 0 2.472457 -0.000000 1.427474 5 6 0 2.452000 -0.000000 0.016669 6 6 0 1.240206 -0.000000 -0.677417 7 1 0 1.242056 0.000000 -1.764408 8 1 0 3.393557 -0.000000 -0.520566 9 8 0 3.645692 -0.000000 2.104841 10 1 0 1.245955 0.000000 3.199189 11 1 0 -0.906994 0.000000 1.957856 12 1 0 -0.920360 0.000000 -0.531370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401005 0.000000 3 C 2.431543 1.396495 0.000000 4 C 2.831321 2.439058 1.410952 0.000000 5 C 2.431543 2.792576 2.423127 1.410952 0.000000 6 C 1.401005 2.413526 2.792576 2.439058 1.396495 7 H 2.155749 3.399284 3.879567 3.420817 2.153184 8 H 3.414850 3.876610 3.403377 2.154828 1.084044 9 O 4.186056 3.677951 2.405278 1.354735 2.405278 10 H 3.414850 2.159055 1.084044 2.154828 3.403377 11 H 2.155749 1.086992 2.153184 3.420817 3.879567 12 H 1.086366 2.165496 3.416600 3.917687 3.416600 6 7 8 9 10 6 C 0.000000 7 H 1.086992 0.000000 8 H 2.159055 2.485176 0.000000 9 O 3.677951 4.555058 2.637487 0.000000 10 H 3.876610 4.963599 4.295204 2.637487 0.000000 11 H 3.399284 4.298099 4.963599 4.555058 2.485176 12 H 2.165496 2.489261 4.313930 5.272422 4.313930 11 12 11 H 0.000000 12 H 2.489261 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 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 0.000000 -1.813850 2 6 0 0.000000 1.206763 -1.102135 3 6 0 0.000000 1.211564 0.294352 4 6 0 -0.000000 -0.000000 1.017471 5 6 0 -0.000000 -1.211564 0.294352 6 6 0 -0.000000 -1.206763 -1.102135 7 1 0 -0.000000 -2.149050 -1.644029 8 1 0 -0.000000 -2.147602 0.841147 9 8 0 -0.000000 -0.000000 2.372206 10 1 0 0.000000 2.147602 0.841147 11 1 0 0.000000 2.149050 -1.644029 12 1 0 0.000000 0.000000 -2.900216 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6921276 2.6841531 1.8240246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.8091018795 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 3.61D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199533/Gau-591696.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) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (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) = -306.994278578 A.U. after 14 cycles NFock= 14 Conv=0.20D-09 -V/T= 2.0045 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 -0.003600549 -0.000000000 -0.002078778 2 6 0.008717680 0.000000000 0.001372702 3 6 -0.022144806 0.000000000 -0.005778143 4 6 0.075526132 -0.000000000 0.043605033 5 6 -0.016076422 0.000000000 -0.016288893 6 6 0.005547635 0.000000000 0.006863381 7 1 -0.000028707 -0.000000000 -0.000733139 8 1 0.000995144 -0.000000000 0.001569545 9 8 -0.050569343 0.000000000 -0.029196224 10 1 0.001856838 -0.000000000 0.000077048 11 1 -0.000649271 -0.000000000 0.000341709 12 1 0.000425669 0.000000000 0.000245760 ------------------------------------------------------------------- Cartesian Forces: Max 0.075526132 RMS 0.018442183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058392447 RMS 0.008688338 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.89D-02 DEPred=-2.28D-02 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.27D+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 0.15605 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17314 Eigenvalues --- 0.22000 0.22060 0.24922 0.25000 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34904 0.38242 Eigenvalues --- 0.38532 0.41575 0.41790 0.41790 0.52273 RFO step: Lambda=-5.47087922D-03 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.47209. Iteration 1 RMS(Cart)= 0.02009345 RMS(Int)= 0.00136518 Iteration 2 RMS(Cart)= 0.00132256 RMS(Int)= 0.00009602 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009602 ClnCor: largest displacement from symmetrization is 1.79D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64752 -0.00128 -0.02096 0.02035 -0.00075 2.64676 R2 2.64752 -0.00128 -0.02096 0.02035 -0.00075 2.64676 R3 2.05293 -0.00049 -0.00324 0.00232 -0.00093 2.05201 R4 2.63899 -0.00601 -0.02498 0.01022 -0.01477 2.62423 R5 2.05412 0.00073 -0.00268 0.00665 0.00396 2.05808 R6 2.66631 0.01187 -0.01209 0.05742 0.04547 2.71179 R7 2.04855 0.00009 -0.00531 0.00750 0.00218 2.05073 R8 2.66631 0.01187 -0.01209 0.05742 0.04547 2.71179 R9 2.56008 -0.05839 -0.12959 -0.08021 -0.20980 2.35028 R10 2.63899 -0.00601 -0.02498 0.01022 -0.01477 2.62423 R11 2.04855 0.00009 -0.00531 0.00750 0.00218 2.05073 R12 2.05412 0.00073 -0.00268 0.00665 0.00396 2.05808 A1 2.07586 -0.00219 -0.00875 -0.00549 -0.01454 2.06132 A2 2.10366 0.00110 0.00437 0.00275 0.00727 2.11093 A3 2.10366 0.00110 0.00437 0.00275 0.00727 2.11093 A4 2.10710 0.00288 0.00600 0.00502 0.01086 2.11796 A5 2.08683 -0.00147 -0.00357 -0.00161 -0.00511 2.08172 A6 2.08926 -0.00141 -0.00243 -0.00340 -0.00575 2.08350 A7 2.10546 0.00413 0.00522 0.01927 0.02463 2.13009 A8 2.10292 -0.00016 0.00403 -0.00630 -0.00235 2.10057 A9 2.07480 -0.00397 -0.00925 -0.01296 -0.02228 2.05252 A10 2.06540 -0.01183 -0.01369 -0.04308 -0.05646 2.00894 A11 2.10889 0.00592 0.00685 0.02154 0.02823 2.13712 A12 2.10889 0.00592 0.00685 0.02154 0.02823 2.13712 A13 2.10546 0.00413 0.00522 0.01927 0.02463 2.13009 A14 2.07480 -0.00397 -0.00925 -0.01296 -0.02228 2.05252 A15 2.10292 -0.00016 0.00403 -0.00630 -0.00235 2.10057 A16 2.10710 0.00288 0.00600 0.00502 0.01086 2.11796 A17 2.08683 -0.00147 -0.00357 -0.00161 -0.00511 2.08172 A18 2.08926 -0.00141 -0.00243 -0.00340 -0.00575 2.08350 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 0.058392 0.000450 NO RMS Force 0.008688 0.000300 NO Maximum Displacement 0.105761 0.001800 NO RMS Displacement 0.021118 0.001200 NO Predicted change in Energy=-1.010450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019482 0.000000 0.011248 2 6 0 0.042644 0.000000 1.411664 3 6 0 1.240365 0.000000 2.114442 4 6 0 2.512638 -0.000000 1.450672 5 6 0 2.451342 -0.000000 0.016967 6 6 0 1.243858 -0.000000 -0.668901 7 1 0 1.248065 -0.000000 -1.757983 8 1 0 3.390690 -0.000000 -0.526435 9 8 0 3.589726 -0.000000 2.072529 10 1 0 1.239439 0.000000 3.199642 11 1 0 -0.898425 0.000000 1.959847 12 1 0 -0.920915 0.000000 -0.531691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400607 0.000000 3 C 2.431868 1.388680 0.000000 4 C 2.878849 2.470302 1.435015 0.000000 5 C 2.431868 2.783345 2.421956 1.435015 0.000000 6 C 1.400607 2.402429 2.783345 2.470302 1.388680 7 H 2.153972 3.391121 3.872432 3.448857 2.144370 8 H 3.413818 3.868545 3.405603 2.163314 1.085200 9 O 4.122563 3.608121 2.349735 1.243714 2.349735 10 H 3.413818 2.151554 1.085200 2.163314 3.405603 11 H 2.153972 1.089090 2.144370 3.448857 3.872432 12 H 1.085877 2.169118 3.416599 3.964726 3.416599 6 7 8 9 10 6 C 0.000000 7 H 1.089090 0.000000 8 H 2.151554 2.471347 0.000000 9 O 3.608121 4.489566 2.606574 0.000000 10 H 3.868545 4.957632 4.302502 2.606574 0.000000 11 H 3.391121 4.292981 4.957632 4.489566 2.471347 12 H 2.169118 2.491640 4.311609 5.208440 4.311609 11 12 11 H 0.000000 12 H 2.491640 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 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 0.000000 -1.811797 2 6 0 0.000000 1.201215 -1.091530 3 6 0 -0.000000 1.210978 0.297116 4 6 0 -0.000000 -0.000000 1.067052 5 6 0 -0.000000 -1.210978 0.297116 6 6 0 -0.000000 -1.201215 -1.091530 7 1 0 0.000000 -2.146490 -1.632428 8 1 0 -0.000000 -2.151251 0.838914 9 8 0 -0.000000 -0.000000 2.310766 10 1 0 0.000000 2.151251 0.838914 11 1 0 0.000000 2.146490 -1.632428 12 1 0 0.000000 0.000000 -2.897673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7143489 2.7434164 1.8535438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.8811300907 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 3.71D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199533/Gau-591696.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) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (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) = -307.000304010 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0037 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 -0.002685198 -0.000000000 -0.001550300 2 6 0.003381623 0.000000000 0.000995428 3 6 -0.012853097 0.000000000 -0.002738872 4 6 -0.013778162 -0.000000000 -0.007954825 5 6 -0.008798481 0.000000000 -0.009761673 6 6 0.002552878 0.000000000 0.002430858 7 1 0.000080520 -0.000000000 0.000004205 8 1 0.001072001 -0.000000000 0.000424036 9 8 0.029696583 0.000000000 0.017145330 10 1 0.000903226 -0.000000000 0.000716362 11 1 0.000043901 -0.000000000 0.000067630 12 1 0.000384206 0.000000000 0.000221821 ------------------------------------------------------------------- Cartesian Forces: Max 0.029696583 RMS 0.007094026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034290660 RMS 0.005153016 Search for a local minimum. Step number 3 out of a maximum of 64 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= -6.03D-03 DEPred=-1.01D-02 R= 5.96D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 8.4853D-01 7.1184D-01 Trust test= 5.96D-01 RLast= 2.37D-01 DXMaxT set to 7.12D-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 0.15911 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.20822 Eigenvalues --- 0.22000 0.22163 0.25000 0.34268 0.34812 Eigenvalues --- 0.34813 0.34813 0.34855 0.34930 0.38167 Eigenvalues --- 0.40724 0.41790 0.41790 0.43819 0.62579 RFO step: Lambda=-1.41874468D-03 EMin= 1.76466778D-02 Quartic linear search produced a step of -0.20543. Iteration 1 RMS(Cart)= 0.01165023 RMS(Int)= 0.00004590 Iteration 2 RMS(Cart)= 0.00006529 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 ClnCor: largest displacement from symmetrization is 1.22D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64676 -0.00001 0.00015 -0.00481 -0.00465 2.64212 R2 2.64676 -0.00001 0.00015 -0.00481 -0.00465 2.64212 R3 2.05201 -0.00044 0.00019 -0.00184 -0.00165 2.05036 R4 2.62423 -0.00217 0.00303 -0.01177 -0.00873 2.61549 R5 2.05808 -0.00000 -0.00081 0.00026 -0.00056 2.05752 R6 2.71179 0.00851 -0.00934 0.02267 0.01333 2.72511 R7 2.05073 0.00072 -0.00045 0.00090 0.00045 2.05119 R8 2.71179 0.00851 -0.00934 0.02267 0.01333 2.72511 R9 2.35028 0.03429 0.04310 0.00757 0.05067 2.40095 R10 2.62423 -0.00217 0.00303 -0.01177 -0.00873 2.61549 R11 2.05073 0.00072 -0.00045 0.00090 0.00045 2.05119 R12 2.05808 -0.00000 -0.00081 0.00026 -0.00056 2.05752 A1 2.06132 -0.00112 0.00299 -0.01252 -0.00952 2.05180 A2 2.11093 0.00056 -0.00149 0.00626 0.00476 2.11569 A3 2.11093 0.00056 -0.00149 0.00626 0.00476 2.11569 A4 2.11796 0.00168 -0.00223 0.00836 0.00614 2.12410 A5 2.08172 -0.00076 0.00105 -0.00388 -0.00283 2.07889 A6 2.08350 -0.00092 0.00118 -0.00449 -0.00331 2.08019 A7 2.13009 0.00235 -0.00506 0.01600 0.01094 2.14103 A8 2.10057 -0.00025 0.00048 0.00130 0.00179 2.10236 A9 2.05252 -0.00210 0.00458 -0.01731 -0.01273 2.03979 A10 2.00894 -0.00694 0.01160 -0.03621 -0.02463 1.98431 A11 2.13712 0.00347 -0.00580 0.01811 0.01231 2.14944 A12 2.13712 0.00347 -0.00580 0.01811 0.01231 2.14944 A13 2.13009 0.00235 -0.00506 0.01600 0.01094 2.14103 A14 2.05252 -0.00210 0.00458 -0.01731 -0.01273 2.03979 A15 2.10057 -0.00025 0.00048 0.00130 0.00179 2.10236 A16 2.11796 0.00168 -0.00223 0.00836 0.00614 2.12410 A17 2.08172 -0.00076 0.00105 -0.00388 -0.00283 2.07889 A18 2.08350 -0.00092 0.00118 -0.00449 -0.00331 2.08019 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 0.034291 0.000450 NO RMS Force 0.005153 0.000300 NO Maximum Displacement 0.062363 0.001800 NO RMS Displacement 0.011658 0.001200 NO Predicted change in Energy=-1.270374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013231 0.000000 0.007639 2 6 0 0.043007 0.000000 1.405471 3 6 0 1.235775 0.000000 2.107556 4 6 0 2.522418 -0.000000 1.456319 5 6 0 2.443084 -0.000000 0.016435 6 6 0 1.238677 -0.000000 -0.665490 7 1 0 1.244983 -0.000000 -1.754266 8 1 0 3.382864 -0.000000 -0.526700 9 8 0 3.622727 -0.000000 2.091582 10 1 0 1.235297 0.000000 3.192996 11 1 0 -0.896748 0.000000 1.955320 12 1 0 -0.926408 0.000000 -0.534862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398149 0.000000 3 C 2.429869 1.384059 0.000000 4 C 2.897359 2.479932 1.442067 0.000000 5 C 2.429869 2.773048 2.414618 1.442067 0.000000 6 C 1.398149 2.391340 2.773048 2.479932 1.384059 7 H 2.149773 3.380634 3.861833 3.455387 2.137950 8 H 3.411736 3.858488 3.398425 2.161650 1.085441 9 O 4.167887 3.644879 2.387005 1.270527 2.387005 10 H 3.411736 2.148674 1.085441 2.161650 3.398425 11 H 2.149773 1.088794 2.137950 3.455387 3.861833 12 H 1.085001 2.169022 3.414294 3.982361 3.414294 6 7 8 9 10 6 C 0.000000 7 H 1.088794 0.000000 8 H 2.148674 2.465250 0.000000 9 O 3.644879 4.521528 2.629246 0.000000 10 H 3.858488 4.947272 4.295135 2.629246 0.000000 11 H 3.380634 4.283462 4.947272 4.521528 2.465250 12 H 2.169022 2.490358 4.309279 5.252888 4.309279 11 12 11 H 0.000000 12 H 2.490358 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 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 0.000000 -1.822792 2 6 0 -0.000000 1.195670 -1.098090 3 6 0 -0.000000 1.207309 0.285920 4 6 0 -0.000000 0.000000 1.074567 5 6 0 -0.000000 -1.207309 0.285920 6 6 0 -0.000000 -1.195670 -1.098090 7 1 0 0.000000 -2.141731 -1.637017 8 1 0 0.000000 -2.147568 0.828226 9 8 0 -0.000000 0.000000 2.345094 10 1 0 0.000000 2.147568 0.828226 11 1 0 0.000000 2.141731 -1.637017 12 1 0 0.000000 0.000000 -2.907794 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7537045 2.6927402 1.8342903 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 259.9270343509 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 3.65D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199533/Gau-591696.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) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (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. EnCoef did 6 forward-backward iterations SCF Done: E(RB3LYP) = -307.001418726 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 -0.001640363 -0.000000000 -0.000947064 2 6 -0.000788121 0.000000000 0.001036032 3 6 -0.000017575 0.000000000 0.001114961 4 6 0.001079702 -0.000000000 0.000623366 5 6 0.000956798 0.000000000 -0.000572701 6 6 0.000503169 0.000000000 -0.001200549 7 1 0.000360392 -0.000000000 -0.000281596 8 1 0.000732691 -0.000000000 -0.000538469 9 8 -0.001108503 0.000000000 -0.000639994 10 1 -0.000099982 -0.000000000 0.000903763 11 1 -0.000063673 -0.000000000 0.000452907 12 1 0.000085465 0.000000000 0.000049343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640363 RMS 0.000639835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186345 RMS 0.000616611 Search for a local minimum. Step number 4 out of a maximum of 64 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= -1.11D-03 DEPred=-1.27D-03 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 1.1972D+00 2.0894D-01 Trust test= 8.77D-01 RLast= 6.96D-02 DXMaxT set to 7.12D-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 0.15473 Eigenvalues --- 0.16000 0.16000 0.16000 0.16053 0.18995 Eigenvalues --- 0.22000 0.22124 0.25000 0.33661 0.34812 Eigenvalues --- 0.34813 0.34813 0.34852 0.35012 0.38115 Eigenvalues --- 0.40764 0.41790 0.41790 0.49491 0.65826 RFO step: Lambda=-4.13843781D-05 EMin= 1.76466778D-02 Quartic linear search produced a step of -0.05265. Iteration 1 RMS(Cart)= 0.00242600 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 ClnCor: largest displacement from symmetrization is 1.35D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64212 0.00219 0.00024 0.00429 0.00454 2.64666 R2 2.64212 0.00219 0.00024 0.00429 0.00454 2.64666 R3 2.05036 -0.00010 0.00009 -0.00043 -0.00034 2.05002 R4 2.61549 0.00089 0.00046 0.00108 0.00154 2.61704 R5 2.05752 0.00028 0.00003 0.00064 0.00067 2.05820 R6 2.72511 0.00126 -0.00070 0.00322 0.00252 2.72763 R7 2.05119 0.00090 -0.00002 0.00237 0.00235 2.05353 R8 2.72511 0.00126 -0.00070 0.00322 0.00252 2.72763 R9 2.40095 -0.00128 -0.00267 0.00061 -0.00206 2.39889 R10 2.61549 0.00089 0.00046 0.00108 0.00154 2.61704 R11 2.05119 0.00090 -0.00002 0.00237 0.00235 2.05353 R12 2.05752 0.00028 0.00003 0.00064 0.00067 2.05820 A1 2.05180 0.00012 0.00050 0.00024 0.00074 2.05254 A2 2.11569 -0.00006 -0.00025 -0.00012 -0.00037 2.11532 A3 2.11569 -0.00006 -0.00025 -0.00012 -0.00037 2.11532 A4 2.12410 -0.00012 -0.00032 0.00010 -0.00023 2.12388 A5 2.07889 0.00043 0.00015 0.00212 0.00226 2.08115 A6 2.08019 -0.00031 0.00017 -0.00221 -0.00204 2.07816 A7 2.14103 -0.00045 -0.00058 -0.00135 -0.00193 2.13910 A8 2.10236 0.00012 -0.00009 0.00049 0.00040 2.10276 A9 2.03979 0.00033 0.00067 0.00086 0.00153 2.04133 A10 1.98431 0.00101 0.00130 0.00228 0.00357 1.98788 A11 2.14944 -0.00051 -0.00065 -0.00114 -0.00179 2.14765 A12 2.14944 -0.00051 -0.00065 -0.00114 -0.00179 2.14765 A13 2.14103 -0.00045 -0.00058 -0.00135 -0.00193 2.13910 A14 2.03979 0.00033 0.00067 0.00086 0.00153 2.04133 A15 2.10236 0.00012 -0.00009 0.00049 0.00040 2.10276 A16 2.12410 -0.00012 -0.00032 0.00010 -0.00023 2.12388 A17 2.07889 0.00043 0.00015 0.00212 0.00226 2.08115 A18 2.08019 -0.00031 0.00017 -0.00221 -0.00204 2.07816 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 0.002186 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.007152 0.001800 NO RMS Displacement 0.002426 0.001200 NO Predicted change in Energy=-2.364010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012214 0.000000 0.007052 2 6 0 0.041524 0.000000 1.407295 3 6 0 1.234896 0.000000 2.109964 4 6 0 2.521563 -0.000000 1.455825 5 6 0 2.444731 -0.000000 0.014470 6 6 0 1.239515 -0.000000 -0.667687 7 1 0 1.247887 -0.000000 -1.756806 8 1 0 3.385723 -0.000000 -0.529048 9 8 0 3.620926 -0.000000 2.090543 10 1 0 1.234692 0.000000 3.196646 11 1 0 -0.897495 0.000000 1.959105 12 1 0 -0.927268 0.000000 -0.535359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400550 0.000000 3 C 2.432527 1.384876 0.000000 4 C 2.897546 2.480514 1.443402 0.000000 5 C 2.432527 2.777654 2.419668 1.443402 0.000000 6 C 1.400550 2.395983 2.777654 2.480514 1.384876 7 H 2.153621 3.386273 3.866791 3.455900 2.137721 8 H 3.415840 3.864336 3.404473 2.164831 1.086682 9 O 4.166982 3.644029 2.386109 1.269436 2.386109 10 H 3.415840 2.150680 1.086682 2.164831 3.404473 11 H 2.153621 1.089151 2.137721 3.455900 3.866791 12 H 1.084821 2.170821 3.416531 3.982367 3.416531 6 7 8 9 10 6 C 0.000000 7 H 1.089151 0.000000 8 H 2.150680 2.465305 0.000000 9 O 3.644029 4.520332 2.630129 0.000000 10 H 3.864336 4.953469 4.302061 2.630129 0.000000 11 H 3.386273 4.290764 4.953469 4.520332 2.465305 12 H 2.170821 2.494641 4.312995 5.251803 4.312995 11 12 11 H 0.000000 12 H 2.494641 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 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 -0.000000 -1.823463 2 6 0 0.000000 1.197991 -1.097959 3 6 0 0.000000 1.209834 0.286866 4 6 0 -0.000000 0.000000 1.074083 5 6 0 -0.000000 -1.209834 0.286866 6 6 0 -0.000000 -1.197991 -1.097959 7 1 0 0.000000 -2.145382 -1.635268 8 1 0 -0.000000 -2.151031 0.830030 9 8 0 -0.000000 0.000000 2.343519 10 1 0 0.000000 2.151031 0.830030 11 1 0 0.000000 2.145382 -1.635268 12 1 0 0.000000 -0.000000 -2.908284 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7314278 2.6941355 1.8326660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 259.7541815548 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 3.69D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199533/Gau-591696.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) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (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) = -307.001443562 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0041 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 -0.000144343 -0.000000000 -0.000083336 2 6 -0.000013207 0.000000000 -0.000109946 3 6 -0.000235345 0.000000000 0.000203828 4 6 0.000521616 -0.000000000 0.000301155 5 6 0.000058848 0.000000000 -0.000305728 6 6 -0.000101819 0.000000000 0.000043536 7 1 0.000014572 -0.000000000 -0.000013820 8 1 0.000004251 -0.000000000 0.000029639 9 8 -0.000147677 0.000000000 -0.000085262 10 1 0.000027794 -0.000000000 -0.000011138 11 1 -0.000004682 -0.000000000 0.000019529 12 1 0.000019993 0.000000000 0.000011543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521616 RMS 0.000133454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289127 RMS 0.000071997 Search for a local minimum. Step number 5 out of a maximum of 64 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= -2.48D-05 DEPred=-2.36D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 1.1972D+00 3.3676D-02 Trust test= 1.05D+00 RLast= 1.12D-02 DXMaxT set to 7.12D-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 0.15272 Eigenvalues --- 0.16000 0.16000 0.16000 0.16096 0.19151 Eigenvalues --- 0.21959 0.22000 0.25000 0.32298 0.34813 Eigenvalues --- 0.34813 0.34823 0.34845 0.35424 0.38130 Eigenvalues --- 0.41790 0.41790 0.41935 0.46059 0.66513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.02395451D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03035 -0.03035 Iteration 1 RMS(Cart)= 0.00025947 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.38D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64666 0.00003 0.00014 -0.00005 0.00009 2.64674 R2 2.64666 0.00003 0.00014 -0.00005 0.00009 2.64674 R3 2.05002 -0.00002 -0.00001 -0.00009 -0.00010 2.04991 R4 2.61704 0.00013 0.00005 0.00016 0.00021 2.61724 R5 2.05820 0.00001 0.00002 0.00004 0.00006 2.05825 R6 2.72763 0.00029 0.00008 0.00092 0.00100 2.72863 R7 2.05353 -0.00001 0.00007 -0.00005 0.00002 2.05356 R8 2.72763 0.00029 0.00008 0.00092 0.00100 2.72863 R9 2.39889 -0.00017 -0.00006 -0.00060 -0.00066 2.39823 R10 2.61704 0.00013 0.00005 0.00016 0.00021 2.61724 R11 2.05353 -0.00001 0.00007 -0.00005 0.00002 2.05356 R12 2.05820 0.00001 0.00002 0.00004 0.00006 2.05825 A1 2.05254 -0.00004 0.00002 -0.00042 -0.00040 2.05214 A2 2.11532 0.00002 -0.00001 0.00021 0.00020 2.11552 A3 2.11532 0.00002 -0.00001 0.00021 0.00020 2.11552 A4 2.12388 0.00008 -0.00001 0.00041 0.00041 2.12428 A5 2.08115 -0.00003 0.00007 -0.00012 -0.00005 2.08111 A6 2.07816 -0.00006 -0.00006 -0.00030 -0.00036 2.07780 A7 2.13910 -0.00000 -0.00006 0.00018 0.00012 2.13922 A8 2.10276 0.00003 0.00001 0.00018 0.00019 2.10295 A9 2.04133 -0.00003 0.00005 -0.00036 -0.00032 2.04101 A10 1.98788 -0.00011 0.00011 -0.00077 -0.00066 1.98722 A11 2.14765 0.00006 -0.00005 0.00038 0.00033 2.14798 A12 2.14765 0.00006 -0.00005 0.00038 0.00033 2.14798 A13 2.13910 -0.00000 -0.00006 0.00018 0.00012 2.13922 A14 2.04133 -0.00003 0.00005 -0.00036 -0.00032 2.04101 A15 2.10276 0.00003 0.00001 0.00018 0.00019 2.10295 A16 2.12388 0.00008 -0.00001 0.00041 0.00041 2.12428 A17 2.08115 -0.00003 0.00007 -0.00012 -0.00005 2.08111 A18 2.07816 -0.00006 -0.00006 -0.00030 -0.00036 2.07780 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 0.000289 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-5.119754D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4005 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4005 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3849 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.0892 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4434 -DE/DX = 0.0003 ! ! R7 R(3,10) 1.0867 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4434 -DE/DX = 0.0003 ! ! R9 R(4,9) 1.2694 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.3849 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0892 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.6017 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.1991 -DE/DX = 0.0 ! ! A3 A(6,1,12) 121.1991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6891 -DE/DX = 0.0001 ! ! A5 A(1,2,11) 119.2413 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.0696 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 122.5613 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4792 -DE/DX = 0.0 ! ! A9 A(4,3,10) 116.9595 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.8974 -DE/DX = -0.0001 ! ! A11 A(3,4,9) 123.0513 -DE/DX = 0.0001 ! ! A12 A(5,4,9) 123.0513 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 122.5613 -DE/DX = 0.0 ! ! A14 A(4,5,8) 116.9595 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.4792 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6891 -DE/DX = 0.0001 ! ! A17 A(1,6,7) 119.2413 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0696 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 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(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 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 0.012214 0.000000 0.007052 2 6 0 0.041524 0.000000 1.407295 3 6 0 1.234896 0.000000 2.109964 4 6 0 2.521563 -0.000000 1.455825 5 6 0 2.444731 -0.000000 0.014470 6 6 0 1.239515 -0.000000 -0.667687 7 1 0 1.247887 -0.000000 -1.756806 8 1 0 3.385723 -0.000000 -0.529048 9 8 0 3.620926 -0.000000 2.090543 10 1 0 1.234692 0.000000 3.196646 11 1 0 -0.897495 0.000000 1.959105 12 1 0 -0.927268 0.000000 -0.535359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400550 0.000000 3 C 2.432527 1.384876 0.000000 4 C 2.897546 2.480514 1.443402 0.000000 5 C 2.432527 2.777654 2.419668 1.443402 0.000000 6 C 1.400550 2.395983 2.777654 2.480514 1.384876 7 H 2.153621 3.386273 3.866791 3.455900 2.137721 8 H 3.415840 3.864336 3.404473 2.164831 1.086682 9 O 4.166982 3.644029 2.386109 1.269436 2.386109 10 H 3.415840 2.150680 1.086682 2.164831 3.404473 11 H 2.153621 1.089151 2.137721 3.455900 3.866791 12 H 1.084821 2.170821 3.416531 3.982367 3.416531 6 7 8 9 10 6 C 0.000000 7 H 1.089151 0.000000 8 H 2.150680 2.465305 0.000000 9 O 3.644029 4.520332 2.630129 0.000000 10 H 3.864336 4.953469 4.302061 2.630129 0.000000 11 H 3.386273 4.290764 4.953469 4.520332 2.465305 12 H 2.170821 2.494641 4.312995 5.251803 4.312995 11 12 11 H 0.000000 12 H 2.494641 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 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 -0.000000 -1.823463 2 6 0 0.000000 1.197991 -1.097959 3 6 0 0.000000 1.209834 0.286866 4 6 0 -0.000000 0.000000 1.074083 5 6 0 -0.000000 -1.209834 0.286866 6 6 0 -0.000000 -1.197991 -1.097959 7 1 0 -0.000000 -2.145382 -1.635268 8 1 0 -0.000000 -2.151031 0.830030 9 8 0 -0.000000 0.000000 2.343519 10 1 0 0.000000 2.151031 0.830030 11 1 0 0.000000 2.145382 -1.635268 12 1 0 0.000000 -0.000000 -2.908284 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7314278 2.6941355 1.8326660 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.86872 -10.03585 -10.00741 -10.00741 -9.99277 Alpha occ. eigenvalues -- -9.98303 -9.98302 -0.78998 -0.66485 -0.57172 Alpha occ. eigenvalues -- -0.53789 -0.42847 -0.40857 -0.33667 -0.28149 Alpha occ. eigenvalues -- -0.28051 -0.24886 -0.22524 -0.20693 -0.18430 Alpha occ. eigenvalues -- -0.17516 -0.14004 -0.08620 -0.04140 -0.01103 Alpha virt. eigenvalues -- 0.12390 0.13767 0.14958 0.15484 0.16925 Alpha virt. eigenvalues -- 0.17244 0.17984 0.19089 0.19636 0.21279 Alpha virt. eigenvalues -- 0.22410 0.22506 0.22811 0.25984 0.26024 Alpha virt. eigenvalues -- 0.26266 0.26906 0.27560 0.28154 0.28805 Alpha virt. eigenvalues -- 0.30501 0.30953 0.31381 0.32872 0.33170 Alpha virt. eigenvalues -- 0.34368 0.34904 0.35214 0.35659 0.36475 Alpha virt. eigenvalues -- 0.37875 0.39510 0.43148 0.43988 0.45217 Alpha virt. eigenvalues -- 0.47147 0.47543 0.49205 0.50686 0.53672 Alpha virt. eigenvalues -- 0.57420 0.61946 0.63536 0.65026 0.66432 Alpha virt. eigenvalues -- 0.67023 0.67323 0.69218 0.69428 0.71375 Alpha virt. eigenvalues -- 0.72101 0.72448 0.74233 0.77122 0.78167 Alpha virt. eigenvalues -- 0.78777 0.79364 0.80726 0.81230 0.83633 Alpha virt. eigenvalues -- 0.86884 0.86932 0.89159 0.92810 0.93512 Alpha virt. eigenvalues -- 0.94094 0.95005 0.96123 0.97022 0.98436 Alpha virt. eigenvalues -- 0.99133 1.00114 1.00306 1.02335 1.05102 Alpha virt. eigenvalues -- 1.05151 1.15197 1.16639 1.27029 1.27820 Alpha virt. eigenvalues -- 1.27977 1.30533 1.34197 1.35890 1.36689 Alpha virt. eigenvalues -- 1.38281 1.40874 1.41328 1.45277 1.46357 Alpha virt. eigenvalues -- 1.49383 1.49936 1.50917 1.52365 1.54042 Alpha virt. eigenvalues -- 1.63033 1.64299 1.66481 1.67758 1.71329 Alpha virt. eigenvalues -- 1.71594 1.75072 1.80575 1.84029 1.85740 Alpha virt. eigenvalues -- 1.93675 1.96200 1.99464 2.02304 2.06974 Alpha virt. eigenvalues -- 2.16402 2.18419 2.19269 2.22356 2.36165 Alpha virt. eigenvalues -- 2.44481 2.49967 2.50774 2.53345 2.70617 Alpha virt. eigenvalues -- 2.80114 2.80122 2.81018 2.83513 2.84736 Alpha virt. eigenvalues -- 2.90050 2.90604 2.91948 2.93391 3.00606 Alpha virt. eigenvalues -- 3.01966 3.02317 3.03656 3.06297 3.12168 Alpha virt. eigenvalues -- 3.20517 3.25645 3.27394 3.29144 3.32408 Alpha virt. eigenvalues -- 3.36134 3.39035 3.41103 3.46599 3.48032 Alpha virt. eigenvalues -- 3.48266 3.52355 3.52455 3.55056 3.56187 Alpha virt. eigenvalues -- 3.58964 3.61868 3.65155 3.72009 3.73216 Alpha virt. eigenvalues -- 3.74041 3.75156 3.75349 3.78313 3.83261 Alpha virt. eigenvalues -- 3.85868 3.89463 3.90836 3.91533 3.95748 Alpha virt. eigenvalues -- 3.97121 4.01717 4.03796 4.10155 4.11158 Alpha virt. eigenvalues -- 4.14729 4.16114 4.27830 4.56652 4.69239 Alpha virt. eigenvalues -- 4.77733 4.92314 4.96986 5.29764 5.33997 Alpha virt. eigenvalues -- 5.61764 6.20318 7.04817 7.10758 7.26788 Alpha virt. eigenvalues -- 7.48511 7.49962 23.81616 24.14628 24.17452 Alpha virt. eigenvalues -- 24.24152 24.27368 24.30194 50.28476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283733 0.369897 0.024944 -0.231468 0.024944 0.369897 2 C 0.369897 5.419904 -0.162319 0.167255 0.175169 -0.048778 3 C 0.024944 -0.162319 8.572264 -0.195858 -2.634004 0.175169 4 C -0.231468 0.167255 -0.195858 5.795602 -0.195858 0.167255 5 C 0.024944 0.175169 -2.634004 -0.195858 8.572264 -0.162319 6 C 0.369897 -0.048778 0.175169 0.167255 -0.162319 5.419904 7 H -0.065988 0.048132 -0.040364 -0.015262 -0.001055 0.381417 8 H 0.027133 -0.023955 0.093730 0.009256 0.366983 -0.150336 9 O -0.005136 -0.025434 -0.262707 0.702266 -0.262707 -0.025434 10 H 0.027133 -0.150336 0.366983 0.009256 0.093730 -0.023955 11 H -0.065988 0.381417 -0.001055 -0.015262 -0.040364 0.048132 12 H 0.431422 -0.077824 0.031227 -0.016824 0.031227 -0.077824 7 8 9 10 11 12 1 C -0.065988 0.027133 -0.005136 0.027133 -0.065988 0.431422 2 C 0.048132 -0.023955 -0.025434 -0.150336 0.381417 -0.077824 3 C -0.040364 0.093730 -0.262707 0.366983 -0.001055 0.031227 4 C -0.015262 0.009256 0.702266 0.009256 -0.015262 -0.016824 5 C -0.001055 0.366983 -0.262707 0.093730 -0.040364 0.031227 6 C 0.381417 -0.150336 -0.025434 -0.023955 0.048132 -0.077824 7 H 0.685415 -0.010713 -0.000971 0.000176 -0.000828 -0.006777 8 H -0.010713 0.645846 0.005727 -0.000709 0.000176 -0.000523 9 O -0.000971 0.005727 8.569417 0.005727 -0.000971 0.000236 10 H 0.000176 -0.000709 0.005727 0.645846 -0.010713 -0.000523 11 H -0.000828 0.000176 -0.000971 -0.010713 0.685415 -0.006777 12 H -0.006777 -0.000523 0.000236 -0.000523 -0.006777 0.668200 Mulliken charges: 1 1 C -0.190523 2 C -0.073128 3 C 0.031991 4 C -0.180358 5 C 0.031991 6 C -0.073128 7 H 0.026819 8 H 0.037385 9 O -0.700011 10 H 0.037385 11 H 0.026819 12 H 0.024758 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165765 2 C -0.046309 3 C 0.069376 4 C -0.180358 5 C 0.069376 6 C -0.046309 9 O -0.700011 Electronic spatial extent (au): = 672.0010 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.5576 Tot= 4.5576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7393 YY= -46.3469 ZZ= -65.7592 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8758 YY= 7.2682 ZZ= -12.1441 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -34.5991 XYY= 0.0000 XXY= -0.0000 XXZ= 6.3155 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.0894 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.6296 YYYY= -341.6919 ZZZZ= -714.0223 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -76.9685 XXZZ= -119.0218 YYZZ= -157.0522 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.597541815548D+02 E-N=-1.245094581629D+03 KE= 3.057574819120D+02 Symmetry A1 KE= 2.127851847672D+02 Symmetry A2 KE= 2.174065015977D+00 Symmetry B1 KE= 8.121881115966D+00 Symmetry B2 KE= 8.267635101289D+01 B after Tr= 0.021416 -0.000000 0.012364 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,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 O,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.40054985 B2=1.38487576 B3=1.44340164 B4=1.44340164 B5=1.38487576 B6=1.08915112 B7=1.08668204 B8=1.26943576 B9=1.08668204 B10=1.08915112 B11=1.08482125 A1=121.68909903 A2=122.56132121 A3=113.89741038 A4=122.56132121 A5=119.06960299 A6=116.95948444 A7=123.05129481 A8=120.47919435 A9=119.24129799 A10=121.19912542 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C6H5O1(1-)\ESSELMAN\16- Jan-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H5O(-1) phenoxide\\-1,1 \C,0.0122144725,0.,0.007052029\C,0.0415240019,0.,1.4072951625\C,1.2348 963222,0.,2.1099639174\C,2.5215627429,0.,1.4558249284\C,2.4447305147,0 .,0.0144696273\C,1.2395153623,0.,-0.6676867407\H,1.2478874086,0.,-1.75 68056795\H,3.385722534,0.,-0.5290484367\O,3.6209263619,0.,2.0905428098 \H,1.234691881,0.,3.196645943\H,-0.8974946437,0.,1.9591050367\H,-0.927 2682901,0.,-0.5353585969\\Version=ES64L-G16RevC.01\State=1-A1\HF=-307. 0014436\RMSD=4.082e-09\RMSF=1.335e-04\Dipole=-1.5528771,0.,-0.896554\Q uadrupole=-5.4206695,3.6250497,1.7956198,0.,-6.2494899,0.\PG=C02V [C2( H1C1C1O1),SGV(C4H4)]\\@ The archive entry for this job was punched. Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 5 minutes 36.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 38.6 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 16 16:50:07 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199533/Gau-591696.chk" ------------------- C6H5O(-1) phenoxide ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0122144725,0.,0.007052029 C,0,0.0415240019,0.,1.4072951625 C,0,1.2348963222,0.,2.1099639174 C,0,2.5215627429,0.,1.4558249284 C,0,2.4447305147,0.,0.0144696273 C,0,1.2395153623,0.,-0.6676867407 H,0,1.2478874086,0.,-1.7568056795 H,0,3.385722534,0.,-0.5290484367 O,0,3.6209263619,0.,2.0905428098 H,0,1.234691881,0.,3.196645943 H,0,-0.8974946437,0.,1.9591050367 H,0,-0.9272682901,0.,-0.5353585969 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4005 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4005 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0848 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3849 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4434 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0867 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4434 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.2694 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3849 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6017 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.1991 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 121.1991 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6891 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.2413 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 119.0696 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.5613 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4792 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 116.9595 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.8974 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 123.0513 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 123.0513 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.5613 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 116.9595 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.4792 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6891 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.2413 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.0696 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 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(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 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 0.012214 0.000000 0.007052 2 6 0 0.041524 0.000000 1.407295 3 6 0 1.234896 0.000000 2.109964 4 6 0 2.521563 -0.000000 1.455825 5 6 0 2.444731 -0.000000 0.014470 6 6 0 1.239515 -0.000000 -0.667687 7 1 0 1.247887 -0.000000 -1.756806 8 1 0 3.385723 -0.000000 -0.529048 9 8 0 3.620926 -0.000000 2.090543 10 1 0 1.234692 0.000000 3.196646 11 1 0 -0.897495 0.000000 1.959105 12 1 0 -0.927268 0.000000 -0.535359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400550 0.000000 3 C 2.432527 1.384876 0.000000 4 C 2.897546 2.480514 1.443402 0.000000 5 C 2.432527 2.777654 2.419668 1.443402 0.000000 6 C 1.400550 2.395983 2.777654 2.480514 1.384876 7 H 2.153621 3.386273 3.866791 3.455900 2.137721 8 H 3.415840 3.864336 3.404473 2.164831 1.086682 9 O 4.166982 3.644029 2.386109 1.269436 2.386109 10 H 3.415840 2.150680 1.086682 2.164831 3.404473 11 H 2.153621 1.089151 2.137721 3.455900 3.866791 12 H 1.084821 2.170821 3.416531 3.982367 3.416531 6 7 8 9 10 6 C 0.000000 7 H 1.089151 0.000000 8 H 2.150680 2.465305 0.000000 9 O 3.644029 4.520332 2.630129 0.000000 10 H 3.864336 4.953469 4.302061 2.630129 0.000000 11 H 3.386273 4.290764 4.953469 4.520332 2.465305 12 H 2.170821 2.494641 4.312995 5.251803 4.312995 11 12 11 H 0.000000 12 H 2.494641 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 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 -0.000000 -1.823463 2 6 0 -0.000000 1.197991 -1.097959 3 6 0 -0.000000 1.209834 0.286866 4 6 0 0.000000 0.000000 1.074083 5 6 0 -0.000000 -1.209834 0.286866 6 6 0 -0.000000 -1.197991 -1.097959 7 1 0 0.000000 -2.145382 -1.635268 8 1 0 0.000000 -2.151031 0.830030 9 8 0 0.000000 0.000000 2.343519 10 1 0 0.000000 2.151031 0.830030 11 1 0 0.000000 2.145382 -1.635268 12 1 0 -0.000000 -0.000000 -2.908284 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7314278 2.6941355 1.8326660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 259.7541815548 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 3.69D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199533/Gau-591696.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) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (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) = -307.001443562 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 219 NBasis= 219 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 219 NOA= 25 NOB= 25 NVA= 194 NVB= 194 **** Warning!!: The largest alpha MO coefficient is 0.13956720D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.80D-14 3.70D-09 XBig12= 1.80D+02 9.92D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.80D-14 3.70D-09 XBig12= 6.97D+01 1.89D+00. 27 vectors produced by pass 2 Test12= 1.80D-14 3.70D-09 XBig12= 8.92D-01 1.73D-01. 27 vectors produced by pass 3 Test12= 1.80D-14 3.70D-09 XBig12= 8.44D-03 1.68D-02. 27 vectors produced by pass 4 Test12= 1.80D-14 3.70D-09 XBig12= 4.05D-05 1.59D-03. 27 vectors produced by pass 5 Test12= 1.80D-14 3.70D-09 XBig12= 1.26D-07 7.63D-05. 18 vectors produced by pass 6 Test12= 1.80D-14 3.70D-09 XBig12= 2.70D-10 2.55D-06. 3 vectors produced by pass 7 Test12= 1.80D-14 3.70D-09 XBig12= 4.52D-13 1.42D-07. 2 vectors produced by pass 8 Test12= 1.80D-14 3.70D-09 XBig12= 9.47D-16 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 185 with 27 vectors. Isotropic polarizability for W= 0.000000 90.10 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) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.86872 -10.03585 -10.00741 -10.00741 -9.99277 Alpha occ. eigenvalues -- -9.98303 -9.98302 -0.78998 -0.66485 -0.57172 Alpha occ. eigenvalues -- -0.53789 -0.42847 -0.40857 -0.33667 -0.28149 Alpha occ. eigenvalues -- -0.28051 -0.24886 -0.22524 -0.20693 -0.18430 Alpha occ. eigenvalues -- -0.17516 -0.14004 -0.08620 -0.04140 -0.01103 Alpha virt. eigenvalues -- 0.12390 0.13767 0.14958 0.15484 0.16925 Alpha virt. eigenvalues -- 0.17244 0.17984 0.19089 0.19636 0.21279 Alpha virt. eigenvalues -- 0.22410 0.22506 0.22811 0.25984 0.26024 Alpha virt. eigenvalues -- 0.26266 0.26906 0.27560 0.28154 0.28805 Alpha virt. eigenvalues -- 0.30501 0.30953 0.31381 0.32872 0.33170 Alpha virt. eigenvalues -- 0.34368 0.34904 0.35214 0.35659 0.36475 Alpha virt. eigenvalues -- 0.37875 0.39510 0.43148 0.43988 0.45217 Alpha virt. eigenvalues -- 0.47147 0.47543 0.49205 0.50686 0.53672 Alpha virt. eigenvalues -- 0.57420 0.61946 0.63536 0.65026 0.66432 Alpha virt. eigenvalues -- 0.67023 0.67323 0.69218 0.69428 0.71375 Alpha virt. eigenvalues -- 0.72101 0.72448 0.74233 0.77122 0.78167 Alpha virt. eigenvalues -- 0.78777 0.79364 0.80726 0.81230 0.83633 Alpha virt. eigenvalues -- 0.86884 0.86932 0.89159 0.92810 0.93512 Alpha virt. eigenvalues -- 0.94094 0.95005 0.96123 0.97022 0.98436 Alpha virt. eigenvalues -- 0.99133 1.00114 1.00306 1.02335 1.05102 Alpha virt. eigenvalues -- 1.05151 1.15197 1.16639 1.27029 1.27820 Alpha virt. eigenvalues -- 1.27977 1.30533 1.34197 1.35890 1.36689 Alpha virt. eigenvalues -- 1.38281 1.40874 1.41328 1.45277 1.46357 Alpha virt. eigenvalues -- 1.49383 1.49936 1.50917 1.52365 1.54042 Alpha virt. eigenvalues -- 1.63033 1.64299 1.66481 1.67758 1.71329 Alpha virt. eigenvalues -- 1.71594 1.75072 1.80575 1.84029 1.85740 Alpha virt. eigenvalues -- 1.93675 1.96200 1.99464 2.02304 2.06974 Alpha virt. eigenvalues -- 2.16402 2.18419 2.19269 2.22356 2.36165 Alpha virt. eigenvalues -- 2.44481 2.49967 2.50774 2.53345 2.70617 Alpha virt. eigenvalues -- 2.80114 2.80122 2.81018 2.83513 2.84736 Alpha virt. eigenvalues -- 2.90050 2.90604 2.91948 2.93391 3.00606 Alpha virt. eigenvalues -- 3.01966 3.02317 3.03656 3.06297 3.12168 Alpha virt. eigenvalues -- 3.20517 3.25645 3.27394 3.29144 3.32408 Alpha virt. eigenvalues -- 3.36134 3.39035 3.41103 3.46599 3.48032 Alpha virt. eigenvalues -- 3.48266 3.52355 3.52455 3.55056 3.56187 Alpha virt. eigenvalues -- 3.58964 3.61868 3.65155 3.72009 3.73216 Alpha virt. eigenvalues -- 3.74041 3.75156 3.75349 3.78313 3.83261 Alpha virt. eigenvalues -- 3.85868 3.89463 3.90836 3.91533 3.95748 Alpha virt. eigenvalues -- 3.97121 4.01717 4.03796 4.10155 4.11158 Alpha virt. eigenvalues -- 4.14729 4.16114 4.27830 4.56652 4.69239 Alpha virt. eigenvalues -- 4.77733 4.92314 4.96986 5.29764 5.33997 Alpha virt. eigenvalues -- 5.61764 6.20318 7.04817 7.10758 7.26788 Alpha virt. eigenvalues -- 7.48511 7.49962 23.81616 24.14628 24.17452 Alpha virt. eigenvalues -- 24.24152 24.27368 24.30194 50.28476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283733 0.369897 0.024944 -0.231468 0.024944 0.369897 2 C 0.369897 5.419904 -0.162319 0.167255 0.175169 -0.048778 3 C 0.024944 -0.162319 8.572263 -0.195858 -2.634004 0.175169 4 C -0.231468 0.167255 -0.195858 5.795602 -0.195858 0.167255 5 C 0.024944 0.175169 -2.634004 -0.195858 8.572263 -0.162319 6 C 0.369897 -0.048778 0.175169 0.167255 -0.162319 5.419904 7 H -0.065988 0.048132 -0.040364 -0.015262 -0.001055 0.381417 8 H 0.027133 -0.023955 0.093730 0.009256 0.366983 -0.150336 9 O -0.005136 -0.025434 -0.262707 0.702266 -0.262707 -0.025434 10 H 0.027133 -0.150336 0.366983 0.009256 0.093730 -0.023955 11 H -0.065988 0.381417 -0.001055 -0.015262 -0.040364 0.048132 12 H 0.431422 -0.077824 0.031227 -0.016824 0.031227 -0.077824 7 8 9 10 11 12 1 C -0.065988 0.027133 -0.005136 0.027133 -0.065988 0.431422 2 C 0.048132 -0.023955 -0.025434 -0.150336 0.381417 -0.077824 3 C -0.040364 0.093730 -0.262707 0.366983 -0.001055 0.031227 4 C -0.015262 0.009256 0.702266 0.009256 -0.015262 -0.016824 5 C -0.001055 0.366983 -0.262707 0.093730 -0.040364 0.031227 6 C 0.381417 -0.150336 -0.025434 -0.023955 0.048132 -0.077824 7 H 0.685415 -0.010713 -0.000971 0.000176 -0.000828 -0.006777 8 H -0.010713 0.645846 0.005727 -0.000709 0.000176 -0.000523 9 O -0.000971 0.005727 8.569417 0.005727 -0.000971 0.000236 10 H 0.000176 -0.000709 0.005727 0.645846 -0.010713 -0.000523 11 H -0.000828 0.000176 -0.000971 -0.010713 0.685415 -0.006777 12 H -0.006777 -0.000523 0.000236 -0.000523 -0.006777 0.668200 Mulliken charges: 1 1 C -0.190523 2 C -0.073128 3 C 0.031991 4 C -0.180358 5 C 0.031991 6 C -0.073128 7 H 0.026819 8 H 0.037385 9 O -0.700011 10 H 0.037385 11 H 0.026819 12 H 0.024758 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165765 2 C -0.046309 3 C 0.069376 4 C -0.180358 5 C 0.069376 6 C -0.046309 9 O -0.700011 APT charges: 1 1 C -0.422489 2 C 0.189934 3 C -0.274714 4 C 0.756280 5 C -0.274714 6 C 0.189934 7 H -0.034044 8 H -0.013607 9 O -1.060745 10 H -0.013607 11 H -0.034044 12 H -0.008184 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.430673 2 C 0.155890 3 C -0.288321 4 C 0.756280 5 C -0.288321 6 C 0.155890 9 O -1.060745 Electronic spatial extent (au): = 672.0010 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.5576 Tot= 4.5576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7393 YY= -46.3469 ZZ= -65.7592 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8758 YY= 7.2682 ZZ= -12.1441 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -34.5991 XYY= 0.0000 XXY= -0.0000 XXZ= 6.3155 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.0894 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.6296 YYYY= -341.6919 ZZZZ= -714.0223 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -76.9685 XXZZ= -119.0218 YYZZ= -157.0522 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.597541815548D+02 E-N=-1.245094581985D+03 KE= 3.057574820026D+02 Symmetry A1 KE= 2.127851847795D+02 Symmetry A2 KE= 2.174065023427D+00 Symmetry B1 KE= 8.121881131266D+00 Symmetry B2 KE= 8.267635106842D+01 Exact polarizability: 57.495 0.000 95.778 0.000 0.000 117.013 Approx polarizability: 84.382 0.000 147.584 0.000 0.000 193.906 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 --- -11.7087 -8.3452 -8.3333 -0.0011 -0.0006 -0.0004 Low frequencies --- 185.3079 428.6570 446.5406 Diagonal vibrational polarizability: 9.5517525 1.7563397 11.9968075 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 A2 B2 Frequencies -- 185.3076 428.6570 446.5406 Red. masses -- 5.1513 3.2187 5.8680 Frc consts -- 0.1042 0.3485 0.6894 IR Inten -- 1.3456 0.0000 0.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.00 -0.00 0.00 0.00 0.00 0.00 0.10 0.00 2 6 0.01 -0.00 -0.00 -0.22 0.00 0.00 -0.00 0.04 0.11 3 6 -0.29 0.00 -0.00 0.23 -0.00 0.00 -0.00 -0.24 0.05 4 6 -0.09 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.21 -0.00 5 6 -0.29 0.00 0.00 -0.23 -0.00 0.00 0.00 -0.24 -0.05 6 6 0.01 -0.00 0.00 0.22 0.00 -0.00 -0.00 0.04 -0.11 7 1 0.05 -0.00 0.00 0.50 -0.00 -0.00 -0.00 0.12 -0.27 8 1 -0.41 0.00 0.00 -0.39 -0.00 -0.00 -0.00 -0.37 -0.27 9 8 0.31 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.42 0.00 10 1 -0.41 0.00 -0.00 0.39 -0.00 0.00 -0.00 -0.37 0.27 11 1 0.05 -0.00 -0.00 -0.50 -0.00 0.00 -0.00 0.12 0.27 12 1 0.56 -0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.00 4 5 6 B1 A1 B2 Frequencies -- 496.1423 534.3626 617.4077 Red. masses -- 2.2158 8.0967 6.5504 Frc consts -- 0.3214 1.3622 1.4712 IR Inten -- 27.2855 9.7759 0.7930 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.00 -0.00 -0.00 -0.00 -0.39 -0.00 -0.12 0.00 2 6 -0.11 -0.00 -0.00 -0.00 -0.18 -0.13 0.00 -0.25 0.28 3 6 0.05 0.00 -0.00 0.00 -0.21 -0.05 -0.00 0.15 0.25 4 6 0.19 0.00 -0.00 0.00 0.00 0.32 0.00 0.16 -0.00 5 6 0.05 0.00 -0.00 -0.00 0.21 -0.05 -0.00 0.15 -0.25 6 6 -0.11 -0.00 0.00 0.00 0.18 -0.13 0.00 -0.25 -0.28 7 1 -0.53 -0.00 0.00 0.00 0.04 0.10 0.00 -0.31 -0.18 8 1 -0.41 0.00 0.00 -0.00 0.03 -0.34 -0.00 0.23 -0.11 9 8 -0.07 -0.00 0.00 -0.00 -0.00 0.39 0.00 0.10 -0.00 10 1 -0.41 0.00 -0.00 -0.00 -0.03 -0.34 -0.00 0.23 0.11 11 1 -0.53 -0.00 -0.00 -0.00 -0.04 0.10 0.00 -0.31 0.18 12 1 -0.02 -0.00 0.00 -0.00 -0.00 -0.39 -0.00 0.35 -0.00 7 8 9 B1 B1 A2 Frequencies -- 678.5273 692.0441 790.3707 Red. masses -- 1.5392 1.8547 1.2414 Frc consts -- 0.4175 0.5234 0.4569 IR Inten -- 57.3294 14.7990 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.00 -0.19 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.14 -0.00 -0.00 0.05 0.00 -0.00 0.07 -0.00 0.00 3 6 0.05 0.00 0.00 -0.03 -0.00 -0.00 0.08 -0.00 0.00 4 6 -0.04 0.00 0.00 0.18 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.05 0.00 -0.00 -0.03 -0.00 0.00 -0.08 0.00 0.00 6 6 -0.14 -0.00 -0.00 0.05 0.00 0.00 -0.07 0.00 0.00 7 1 0.14 -0.00 -0.00 0.14 0.00 -0.00 0.39 -0.00 0.00 8 1 0.35 -0.00 0.00 -0.36 0.00 -0.00 0.58 0.00 0.00 9 8 0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.35 0.00 0.00 -0.36 -0.00 -0.00 -0.58 -0.00 0.00 11 1 0.14 -0.00 -0.00 0.14 0.00 0.00 -0.39 -0.00 0.00 12 1 0.81 -0.00 0.00 0.79 -0.00 0.00 0.00 0.00 -0.00 10 11 12 A1 B1 B1 Frequencies -- 820.9705 838.1644 922.5286 Red. masses -- 5.1865 2.4430 1.1769 Frc consts -- 2.0596 1.0112 0.5901 IR Inten -- 0.0347 34.5494 0.2574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.06 -0.00 -0.00 0.03 0.00 0.00 2 6 0.00 0.21 -0.16 -0.03 -0.00 0.00 -0.07 0.00 -0.00 3 6 -0.00 0.25 -0.07 -0.15 -0.00 0.00 0.04 -0.00 -0.00 4 6 0.00 -0.00 0.14 0.27 -0.00 -0.00 0.01 -0.00 -0.00 5 6 -0.00 -0.25 -0.07 -0.15 0.00 0.00 0.04 0.00 0.00 6 6 -0.00 -0.21 -0.16 -0.03 0.00 0.00 -0.07 -0.00 -0.00 7 1 0.00 -0.05 -0.45 0.30 0.00 0.00 0.58 -0.00 0.00 8 1 0.00 -0.30 -0.13 0.55 0.00 0.00 -0.34 0.00 0.00 9 8 -0.00 0.00 0.24 -0.07 0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 0.30 -0.13 0.55 -0.00 0.00 -0.34 -0.00 0.00 11 1 -0.00 0.05 -0.45 0.30 -0.00 0.00 0.58 0.00 -0.00 12 1 -0.00 -0.00 0.08 -0.32 -0.00 -0.00 -0.28 0.00 -0.00 13 14 15 A2 A1 A1 Frequencies -- 928.0783 985.8620 1019.6814 Red. masses -- 1.3161 5.0213 2.3038 Frc consts -- 0.6679 2.8754 1.4113 IR Inten -- 0.0000 48.3778 15.3709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.28 0.00 -0.00 0.23 2 6 0.09 -0.00 0.00 -0.00 -0.18 0.09 -0.00 -0.16 0.01 3 6 -0.07 -0.00 0.00 0.00 0.29 0.12 0.00 -0.01 -0.08 4 6 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.01 5 6 0.07 0.00 0.00 -0.00 -0.29 0.12 0.00 0.01 -0.08 6 6 -0.09 0.00 0.00 -0.00 0.18 0.09 -0.00 0.16 0.01 7 1 0.56 -0.00 0.00 0.00 0.18 0.06 0.00 0.34 -0.29 8 1 -0.41 0.00 0.00 0.00 -0.46 -0.18 -0.00 -0.18 -0.42 9 8 0.00 0.00 -0.00 0.00 -0.00 -0.08 0.00 -0.00 0.01 10 1 0.41 0.00 0.00 -0.00 0.46 -0.18 -0.00 0.18 -0.42 11 1 -0.56 -0.00 0.00 0.00 -0.18 0.06 0.00 -0.34 -0.29 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.28 -0.00 0.00 0.24 16 17 18 B2 B2 A1 Frequencies -- 1067.9539 1154.2669 1167.5861 Red. masses -- 1.6000 1.0773 1.1496 Frc consts -- 1.0751 0.8456 0.9234 IR Inten -- 5.5086 7.0236 29.5126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.00 0.05 -0.00 0.00 0.00 -0.02 2 6 -0.00 -0.06 0.03 0.00 -0.02 -0.03 0.00 -0.05 -0.04 3 6 0.00 -0.07 -0.09 0.00 0.01 -0.01 0.00 0.00 0.05 4 6 0.00 0.08 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.02 5 6 -0.00 -0.07 0.09 0.00 0.01 0.01 -0.00 -0.00 0.05 6 6 -0.00 -0.06 -0.03 0.00 -0.02 0.03 -0.00 0.05 -0.04 7 1 -0.00 0.06 -0.25 -0.00 -0.24 0.42 0.00 0.27 -0.43 8 1 0.00 0.15 0.48 -0.00 -0.10 -0.17 0.00 0.22 0.43 9 8 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 10 1 0.00 0.15 -0.48 -0.00 -0.10 0.17 -0.00 -0.22 0.43 11 1 0.00 0.06 0.25 -0.00 -0.24 -0.42 0.00 -0.27 -0.43 12 1 0.00 0.55 0.00 0.00 0.67 -0.00 -0.00 0.00 -0.02 19 20 21 B2 B2 A1 Frequencies -- 1245.2295 1341.9842 1398.5111 Red. masses -- 3.1206 1.7322 2.6333 Frc consts -- 2.8509 1.8380 3.0344 IR Inten -- 5.6454 17.2501 98.0402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.09 0.00 -0.00 0.14 -0.00 -0.00 0.00 0.04 2 6 -0.00 -0.06 -0.10 0.00 -0.00 -0.04 -0.00 -0.10 0.02 3 6 0.00 -0.11 0.06 -0.00 -0.07 0.13 0.00 0.10 -0.14 4 6 -0.00 0.35 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.18 5 6 0.00 -0.11 -0.06 -0.00 -0.07 -0.13 -0.00 -0.10 -0.14 6 6 -0.00 -0.06 0.10 0.00 -0.00 0.04 0.00 0.10 0.02 7 1 0.00 0.08 -0.16 0.00 -0.19 0.37 0.00 -0.13 0.44 8 1 0.00 -0.36 -0.48 -0.00 0.22 0.38 0.00 0.23 0.41 9 8 0.00 -0.03 -0.00 -0.00 0.02 0.00 0.00 0.00 0.17 10 1 0.00 -0.36 0.48 -0.00 0.22 -0.38 -0.00 -0.23 0.41 11 1 0.00 0.08 0.16 -0.00 -0.19 -0.37 0.00 0.13 0.44 12 1 -0.00 -0.13 0.00 -0.00 -0.45 0.00 -0.00 0.00 0.06 22 23 24 B2 A1 B2 Frequencies -- 1474.5755 1532.1372 1542.7421 Red. masses -- 2.7548 3.8250 4.3317 Frc consts -- 3.5292 5.2903 6.0743 IR Inten -- 22.9113 285.3548 20.5066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.00 0.00 -0.00 0.12 -0.00 0.36 0.00 2 6 -0.00 0.05 0.21 -0.00 -0.09 -0.16 0.00 -0.20 -0.04 3 6 0.00 -0.04 -0.15 0.00 0.06 -0.03 -0.00 0.14 -0.10 4 6 0.00 0.12 0.00 0.00 0.00 0.35 -0.00 -0.17 0.00 5 6 -0.00 -0.04 0.15 0.00 -0.06 -0.03 0.00 0.14 0.10 6 6 0.00 0.05 -0.21 0.00 0.09 -0.16 0.00 -0.20 0.04 7 1 -0.00 -0.30 0.38 -0.00 -0.22 0.41 0.00 -0.07 -0.22 8 1 0.00 -0.19 -0.07 -0.00 0.13 0.37 -0.00 -0.10 -0.30 9 8 -0.00 -0.03 -0.00 -0.00 -0.00 -0.19 0.00 0.01 -0.00 10 1 0.00 -0.19 0.07 0.00 -0.13 0.37 -0.00 -0.10 0.30 11 1 0.00 -0.30 -0.38 0.00 0.22 0.41 0.00 -0.07 0.22 12 1 0.00 -0.54 0.00 0.00 0.00 0.14 -0.00 -0.63 0.00 25 26 27 A1 A1 B2 Frequencies -- 1611.3367 3088.2193 3091.1543 Red. masses -- 5.6280 1.0826 1.0868 Frc consts -- 8.6095 6.0835 6.1184 IR Inten -- 368.8845 35.8768 56.7181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.13 -0.00 0.00 0.02 0.00 0.00 -0.00 2 6 0.00 -0.08 -0.28 -0.00 0.05 -0.03 0.00 -0.05 0.03 3 6 -0.00 -0.03 0.28 -0.00 -0.01 -0.01 0.00 0.01 0.01 4 6 0.00 0.00 -0.27 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.03 0.28 0.00 0.01 -0.01 -0.00 0.01 -0.01 6 6 -0.00 0.08 -0.28 -0.00 -0.05 -0.03 -0.00 -0.05 -0.03 7 1 0.00 -0.25 0.32 0.00 0.57 0.32 0.00 0.59 0.33 8 1 0.00 -0.26 -0.22 -0.00 -0.17 0.10 -0.00 -0.18 0.10 9 8 -0.00 -0.00 0.08 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 0.26 -0.22 -0.00 0.17 0.10 0.00 -0.18 -0.10 11 1 -0.00 0.25 0.32 0.00 -0.57 0.32 -0.00 0.59 -0.33 12 1 0.00 0.00 0.14 -0.00 -0.00 -0.26 0.00 -0.00 0.00 28 29 30 B2 A1 A1 Frequencies -- 3132.3165 3133.5414 3150.2847 Red. masses -- 1.0912 1.0888 1.0937 Frc consts -- 6.3082 6.2987 6.3952 IR Inten -- 111.6367 38.4275 38.3091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.08 2 6 0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.01 3 6 0.00 -0.05 -0.03 -0.00 0.05 0.03 -0.00 0.02 0.01 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.05 0.03 -0.00 -0.05 0.03 -0.00 -0.02 0.01 6 6 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 7 1 0.00 0.17 0.10 0.00 0.10 0.06 0.00 0.21 0.12 8 1 0.00 0.59 -0.34 0.00 0.56 -0.32 0.00 0.19 -0.11 9 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 0.59 0.34 0.00 -0.56 -0.32 0.00 -0.19 -0.11 11 1 -0.00 0.17 -0.10 0.00 -0.10 0.06 0.00 -0.21 0.12 12 1 0.00 -0.00 0.00 0.00 -0.00 -0.38 -0.00 0.00 0.88 ------------------- - 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 1 and mass 1.00783 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 Molecular mass: 93.03404 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.885096 669.877658 984.762755 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) 0.27507 0.12930 0.08795 Rotational constants (GHZ): 5.73143 2.69414 1.83267 Zero-point vibrational energy 236361.1 (Joules/Mol) 56.49165 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.62 616.74 642.47 713.84 768.83 (Kelvin) 888.31 976.25 995.70 1137.17 1181.19 1205.93 1327.31 1335.30 1418.44 1467.09 1536.55 1660.73 1679.90 1791.61 1930.82 2012.15 2121.59 2204.40 2219.66 2318.35 4443.26 4447.48 4506.70 4508.47 4532.56 Zero-point correction= 0.090025 (Hartree/Particle) Thermal correction to Energy= 0.095314 Thermal correction to Enthalpy= 0.096259 Thermal correction to Gibbs Free Energy= 0.061801 Sum of electronic and zero-point Energies= -306.911418 Sum of electronic and thermal Energies= -306.906129 Sum of electronic and thermal Enthalpies= -306.905185 Sum of electronic and thermal Free Energies= -306.939642 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.811 20.745 72.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.503 Rotational 0.889 2.981 25.455 Vibrational 58.033 14.784 7.564 Vibration 1 0.631 1.860 2.274 Vibration 2 0.790 1.408 0.863 Vibration 3 0.806 1.369 0.806 Vibration 4 0.852 1.259 0.668 Vibration 5 0.889 1.174 0.578 Vibration 6 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.374500D-28 -28.426549 -65.454547 Total V=0 0.959669D+13 12.982121 29.892439 Vib (Bot) 0.130161D-40 -40.885521 -94.142390 Vib (Bot) 1 0.108187D+01 0.034173 0.078687 Vib (Bot) 2 0.406901D+00 -0.390511 -0.899186 Vib (Bot) 3 0.385111D+00 -0.414414 -0.954225 Vib (Bot) 4 0.332394D+00 -0.478347 -1.101434 Vib (Bot) 5 0.298071D+00 -0.525680 -1.210424 Vib (Bot) 6 0.237510D+00 -0.624319 -1.437547 Vib (V=0) 0.333541D+01 0.523149 1.204596 Vib (V=0) 1 0.169182D+01 0.228354 0.525804 Vib (V=0) 2 0.114465D+01 0.058671 0.135095 Vib (V=0) 3 0.113112D+01 0.053508 0.123207 Vib (V=0) 4 0.110040D+01 0.041552 0.095678 Vib (V=0) 5 0.108211D+01 0.034269 0.078908 Vib (V=0) 6 0.105354D+01 0.022653 0.052160 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.352709D+08 7.547417 17.378569 Rotational 0.815746D+05 4.911555 11.309274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144347 -0.000000000 -0.000083339 2 6 -0.000013208 0.000000000 -0.000109949 3 6 -0.000235343 0.000000000 0.000203837 4 6 0.000521610 -0.000000000 0.000301152 5 6 0.000058856 0.000000000 -0.000305731 6 6 -0.000101823 0.000000000 0.000043536 7 1 0.000014572 -0.000000000 -0.000013821 8 1 0.000004248 -0.000000000 0.000029641 9 8 -0.000147672 0.000000000 -0.000085258 10 1 0.000027794 -0.000000000 -0.000011142 11 1 -0.000004683 -0.000000000 0.000019530 12 1 0.000019996 0.000000000 0.000011545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521610 RMS 0.000133454 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000289129 RMS 0.000071998 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 --- 0.01029 0.01261 0.01578 0.01685 0.01982 Eigenvalues --- 0.02096 0.02702 0.02915 0.04504 0.10029 Eigenvalues --- 0.10585 0.10747 0.12015 0.12227 0.17433 Eigenvalues --- 0.19167 0.20209 0.20808 0.29910 0.30353 Eigenvalues --- 0.33724 0.34142 0.34619 0.35046 0.35108 Eigenvalues --- 0.37237 0.42314 0.42328 0.48724 0.61279 Angle between quadratic step and forces= 19.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023735 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.79D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64666 0.00003 0.00000 0.00004 0.00004 2.64670 R2 2.64666 0.00003 0.00000 0.00004 0.00004 2.64670 R3 2.05002 -0.00002 0.00000 -0.00010 -0.00010 2.04991 R4 2.61704 0.00013 0.00000 0.00019 0.00019 2.61723 R5 2.05820 0.00001 0.00000 0.00007 0.00007 2.05827 R6 2.72763 0.00029 0.00000 0.00098 0.00098 2.72861 R7 2.05353 -0.00001 0.00000 -0.00003 -0.00003 2.05350 R8 2.72763 0.00029 0.00000 0.00098 0.00098 2.72861 R9 2.39889 -0.00017 0.00000 -0.00057 -0.00057 2.39831 R10 2.61704 0.00013 0.00000 0.00019 0.00019 2.61723 R11 2.05353 -0.00001 0.00000 -0.00003 -0.00003 2.05350 R12 2.05820 0.00001 0.00000 0.00007 0.00007 2.05827 A1 2.05254 -0.00004 0.00000 -0.00032 -0.00032 2.05222 A2 2.11532 0.00002 0.00000 0.00016 0.00016 2.11548 A3 2.11532 0.00002 0.00000 0.00016 0.00016 2.11548 A4 2.12388 0.00008 0.00000 0.00039 0.00039 2.12427 A5 2.08115 -0.00003 0.00000 -0.00001 -0.00001 2.08115 A6 2.07816 -0.00006 0.00000 -0.00039 -0.00039 2.07777 A7 2.13910 -0.00000 0.00000 0.00003 0.00003 2.13913 A8 2.10276 0.00003 0.00000 0.00021 0.00021 2.10297 A9 2.04133 -0.00003 0.00000 -0.00024 -0.00024 2.04109 A10 1.98788 -0.00011 0.00000 -0.00053 -0.00053 1.98736 A11 2.14765 0.00006 0.00000 0.00026 0.00026 2.14792 A12 2.14765 0.00006 0.00000 0.00026 0.00026 2.14792 A13 2.13910 -0.00000 0.00000 0.00003 0.00003 2.13913 A14 2.04133 -0.00003 0.00000 -0.00024 -0.00024 2.04109 A15 2.10276 0.00003 0.00000 0.00021 0.00021 2.10297 A16 2.12388 0.00008 0.00000 0.00039 0.00039 2.12427 A17 2.08115 -0.00003 0.00000 -0.00001 -0.00001 2.08115 A18 2.07816 -0.00006 0.00000 -0.00039 -0.00039 2.07777 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 0.000289 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.000967 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-4.809966D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4005 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4005 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3849 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.0892 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4434 -DE/DX = 0.0003 ! ! R7 R(3,10) 1.0867 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4434 -DE/DX = 0.0003 ! ! R9 R(4,9) 1.2694 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.3849 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0892 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.6017 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.1991 -DE/DX = 0.0 ! ! A3 A(6,1,12) 121.1991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6891 -DE/DX = 0.0001 ! ! A5 A(1,2,11) 119.2413 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.0696 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 122.5613 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4792 -DE/DX = 0.0 ! ! A9 A(4,3,10) 116.9595 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.8974 -DE/DX = -0.0001 ! ! A11 A(3,4,9) 123.0513 -DE/DX = 0.0001 ! ! A12 A(5,4,9) 123.0513 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 122.5613 -DE/DX = 0.0 ! ! A14 A(4,5,8) 116.9595 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.4792 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6891 -DE/DX = 0.0001 ! ! A17 A(1,6,7) 119.2413 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0696 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 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(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 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 0.179311D+01 0.455763D+01 0.152026D+02 x -0.155288D+01 -0.394702D+01 -0.131658D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.896554D+00 -0.227881D+01 -0.760130D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.900954D+02 0.133508D+02 0.148547D+02 aniso 0.522441D+02 0.774178D+01 0.861389D+01 xx 0.111704D+03 0.165529D+02 0.184176D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.574953D+02 0.851993D+01 0.947970D+01 zx 0.919539D+01 0.136262D+01 0.151612D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.101087D+03 0.149795D+02 0.166669D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.02665281 6 -2.26387557 -0.00000000 -1.39765736 6 -2.28625528 -0.00000000 -4.01459757 6 0.00000000 -0.00000000 -5.50222080 6 2.28625528 0.00000000 -4.01459757 6 2.26387557 0.00000000 -1.39765736 1 4.05418451 0.00000000 -0.38229038 1 4.06485882 0.00000000 -5.04102870 8 0.00000000 -0.00000000 -7.90110672 1 -4.06485882 -0.00000000 -5.04102870 1 -4.05418451 -0.00000000 -0.38229038 1 -0.00000000 -0.00000000 2.02336225 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.179311D+01 0.455763D+01 0.152026D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.179311D+01 0.455763D+01 0.152026D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.900954D+02 0.133508D+02 0.148547D+02 aniso 0.522441D+02 0.774178D+01 0.861389D+01 xx 0.957776D+02 0.141928D+02 0.157916D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.574953D+02 0.851993D+01 0.947970D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.117013D+03 0.173396D+02 0.192929D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C6H5O1(1-)\ESSELMAN\16- Jan-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C6H5O(-1) phenoxide\\-1,1\C,0.0122144725,0.,0.0070520 29\C,0.0415240019,0.,1.4072951625\C,1.2348963222,0.,2.1099639174\C,2.5 215627429,0.,1.4558249284\C,2.4447305147,0.,0.0144696273\C,1.239515362 3,0.,-0.6676867407\H,1.2478874086,0.,-1.7568056795\H,3.385722534,0.,-0 .5290484367\O,3.6209263619,0.,2.0905428098\H,1.234691881,0.,3.19664594 3\H,-0.8974946437,0.,1.9591050367\H,-0.9272682901,0.,-0.5353585969\\Ve rsion=ES64L-G16RevC.01\State=1-A1\HF=-307.0014436\RMSD=2.913e-09\RMSF= 1.335e-04\ZeroPoint=0.0900252\Thermal=0.0953145\ETot=-306.9061291\HTot =-306.9051849\GTot=-306.9396424\Dipole=-1.5528772,0.,-0.8965541\Dipole Deriv=-0.4309404,0.,0.0691304,0.,-0.3257601,0.,0.0691304,0.,-0.5107653 ,0.2127655,0.,0.3078313,0.,-0.2049893,0.,0.0831971,0.,0.5620259,-0.600 5753,0.,-0.4930392,0.,-0.2753862,0.,0.246808,0.,0.0518195,1.6437834,0. ,0.9279778,0.,0.0528094,0.,0.9279777,0.,0.572247,-0.2179005,0.,0.02587 06,0.,-0.2753862,0.,-0.7139766,0.,-0.3308554,0.6440311,0.,-0.1657942,0 .,-0.2049893,0.,0.0588401,0.,0.1307604,0.0542134,0.,-0.0062115,0.,0.12 29151,0.,-0.0126233,0.,-0.279261,-0.1568376,0.,0.1218892,0.,0.1465632, 0.,0.0974009,0.,-0.0305461,-1.8009746,0.,-0.7956091,0.,-0.4989768,0.,- 0.7956091,0.,-0.8822843,0.0328364,0.,-0.0121075,0.,0.1465632,0.,0.0123 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At the touch of love, everyone becomes a poet. -- Plato Job cpu time: 0 days 0 hours 8 minutes 36.0 seconds. Elapsed time: 0 days 0 hours 8 minutes 38.5 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 16 16:58:46 2025.