Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127616/Gau-117106.inp" -scrdir="/scratch/webmo-1704971/127616/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 117107. 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 5-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C7H5ON benzonitrile oxide ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -0.40365 -1.36612 0. C 0.57762 -2.39874 0. C 1.96254 -2.06525 0. C 2.36618 -0.69913 0. C 1.38491 0.33349 0. H 1.69377 1.37882 0. C 3.86338 -0.3386 0. N 5.01604 -0.06104 0. O 6.45491 0.28544 0. H 2.71338 -2.85539 0. H 0.26876 -3.44406 0. H -1.46335 -1.6213 0. H -0.75085 0.79014 0. 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(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,13) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,12) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.1856 estimate D2E/DX2 ! ! R14 R(9,10) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 L(5,8,9,7,-1) 180.0 estimate D2E/DX2 ! ! A20 L(8,9,10,7,-1) 180.0 estimate D2E/DX2 ! ! A21 L(5,8,9,7,-2) 180.0 estimate D2E/DX2 ! ! A22 L(8,9,10,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 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(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 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= 70 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 -0.403645 -1.366115 0.000000 3 6 0 0.577623 -2.398740 0.000000 4 6 0 1.962536 -2.065249 0.000000 5 6 0 2.366181 -0.699134 0.000000 6 6 0 1.384913 0.333491 0.000000 7 1 0 1.693774 1.378816 0.000000 8 6 0 3.863384 -0.338603 0.000000 9 7 0 5.016036 -0.061041 0.000000 10 8 0 6.454907 0.285442 0.000000 11 1 0 2.713383 -2.855393 0.000000 12 1 0 0.268762 -3.444065 0.000000 13 1 0 -1.463354 -1.621296 0.000000 14 1 0 -0.750847 0.790144 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 N 5.016408 5.574600 5.016408 3.652494 2.725600 10 O 6.461215 7.054600 6.461215 5.070222 4.205600 11 H 3.939000 3.454536 2.184034 1.090000 2.184034 12 H 3.454536 2.184034 1.090000 2.184034 3.454536 13 H 2.184034 1.090000 2.184034 3.454536 3.939000 14 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 N 3.652494 3.620858 1.185600 0.000000 10 O 5.070222 4.885064 2.665600 1.480000 0.000000 11 H 3.454536 4.355242 2.767081 3.620858 4.885064 12 H 3.939000 5.029000 4.750285 5.829362 7.223408 13 H 3.454536 4.355242 5.479000 6.664600 8.144600 14 H 2.184034 2.514500 4.750285 5.829362 7.223408 11 12 13 14 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 5.029000 4.355242 2.514500 0.000000 Stoichiometry C7H5NO Framework group C2V[C2(HCCCNO),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.233653 -2.153605 2 6 0 0.000000 0.000000 -2.865855 3 6 0 -0.000000 -1.233653 -2.153605 4 6 0 0.000000 -1.233653 -0.729105 5 6 0 0.000000 0.000000 -0.016855 6 6 0 0.000000 1.233653 -0.729105 7 1 0 0.000000 2.177621 -0.184105 8 6 0 -0.000000 -0.000000 1.523145 9 7 0 -0.000000 -0.000000 2.708745 10 8 0 -0.000000 -0.000000 4.188745 11 1 0 -0.000000 -2.177621 -0.184105 12 1 0 0.000000 -2.177621 -2.698605 13 1 0 0.000000 0.000000 -3.955855 14 1 0 0.000000 2.177621 -2.698605 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832512 0.7615774 0.6687005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 83 symmetry adapted cartesian basis functions of B2 symmetry. There are 117 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 79 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 352.3625033267 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 273 RedAO= T EigKep= 3.75D-06 NBF= 117 28 49 79 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 117 28 49 79 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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (B1) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -399.702041307 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14688 -14.44480 -10.27934 -10.26949 -10.23080 Alpha occ. eigenvalues -- -10.23079 -10.22447 -10.22381 -10.22364 -1.00953 Alpha occ. eigenvalues -- -0.89939 -0.88416 -0.79599 -0.78434 -0.66436 Alpha occ. eigenvalues -- -0.64787 -0.58087 -0.52939 -0.50031 -0.49544 Alpha occ. eigenvalues -- -0.47617 -0.46291 -0.43939 -0.42406 -0.40186 Alpha occ. eigenvalues -- -0.39952 -0.39116 -0.30985 -0.29402 -0.26559 Alpha occ. eigenvalues -- -0.25696 Alpha virt. eigenvalues -- -0.08420 -0.06034 -0.02020 -0.01811 -0.00628 Alpha virt. eigenvalues -- 0.00695 0.00745 0.01508 0.02973 0.03806 Alpha virt. eigenvalues -- 0.03913 0.04022 0.06743 0.06763 0.07151 Alpha virt. eigenvalues -- 0.07460 0.09525 0.10793 0.10841 0.11793 Alpha virt. eigenvalues -- 0.12066 0.12071 0.12543 0.12641 0.14075 Alpha virt. eigenvalues -- 0.15238 0.15515 0.16385 0.17440 0.17507 Alpha virt. eigenvalues -- 0.18387 0.18577 0.19559 0.19847 0.20845 Alpha virt. eigenvalues -- 0.21010 0.22022 0.22439 0.24009 0.24238 Alpha virt. eigenvalues -- 0.25412 0.26494 0.26731 0.27493 0.27907 Alpha virt. eigenvalues -- 0.28178 0.28986 0.29511 0.31761 0.32678 Alpha virt. eigenvalues -- 0.34028 0.40777 0.43683 0.44396 0.46765 Alpha virt. eigenvalues -- 0.47471 0.48400 0.48672 0.50396 0.50627 Alpha virt. eigenvalues -- 0.51907 0.53262 0.53303 0.53860 0.54654 Alpha virt. eigenvalues -- 0.57672 0.57876 0.58612 0.59878 0.60671 Alpha virt. eigenvalues -- 0.63093 0.63670 0.64250 0.65052 0.66185 Alpha virt. eigenvalues -- 0.66255 0.66964 0.69595 0.71601 0.72098 Alpha virt. eigenvalues -- 0.73579 0.73742 0.75031 0.76162 0.76248 Alpha virt. eigenvalues -- 0.78462 0.79427 0.79788 0.80431 0.80464 Alpha virt. eigenvalues -- 0.80743 0.85904 0.86228 0.87898 0.89554 Alpha virt. eigenvalues -- 0.95403 0.96831 1.01181 1.04112 1.05348 Alpha virt. eigenvalues -- 1.07444 1.09100 1.10573 1.10599 1.11919 Alpha virt. eigenvalues -- 1.15289 1.17045 1.17427 1.18034 1.19385 Alpha virt. eigenvalues -- 1.20643 1.23055 1.25732 1.26110 1.26249 Alpha virt. eigenvalues -- 1.27152 1.29969 1.30677 1.31328 1.32240 Alpha virt. eigenvalues -- 1.45139 1.47105 1.48483 1.48678 1.50595 Alpha virt. eigenvalues -- 1.53568 1.54128 1.54491 1.54892 1.58558 Alpha virt. eigenvalues -- 1.59585 1.60952 1.66290 1.68911 1.72816 Alpha virt. eigenvalues -- 1.74128 1.80761 1.87773 1.89515 1.93803 Alpha virt. eigenvalues -- 2.04962 2.05289 2.08612 2.17624 2.18768 Alpha virt. eigenvalues -- 2.19236 2.23249 2.26909 2.27386 2.43313 Alpha virt. eigenvalues -- 2.53918 2.58719 2.59151 2.59290 2.66458 Alpha virt. eigenvalues -- 2.70234 2.71826 2.72413 2.74753 2.78794 Alpha virt. eigenvalues -- 2.78829 2.79511 2.80666 2.80740 2.86363 Alpha virt. eigenvalues -- 2.86667 2.96330 2.98232 3.03426 3.04580 Alpha virt. eigenvalues -- 3.05601 3.12030 3.14208 3.16689 3.21929 Alpha virt. eigenvalues -- 3.22747 3.23018 3.24554 3.27392 3.27470 Alpha virt. eigenvalues -- 3.29987 3.32452 3.33361 3.33835 3.36835 Alpha virt. eigenvalues -- 3.42321 3.44276 3.47472 3.50500 3.50806 Alpha virt. eigenvalues -- 3.51731 3.52663 3.53157 3.55060 3.56661 Alpha virt. eigenvalues -- 3.57797 3.64076 3.66027 3.69329 3.69548 Alpha virt. eigenvalues -- 3.72700 3.78319 3.78471 3.81744 3.85454 Alpha virt. eigenvalues -- 3.86597 3.88233 3.91886 3.94053 3.96677 Alpha virt. eigenvalues -- 3.96960 4.06783 4.18075 4.40098 4.43601 Alpha virt. eigenvalues -- 4.52629 4.69575 4.70356 4.71279 4.73049 Alpha virt. eigenvalues -- 4.92903 4.96491 4.98253 5.12530 5.22863 Alpha virt. eigenvalues -- 5.32209 5.42775 6.02493 6.74220 6.74289 Alpha virt. eigenvalues -- 6.92441 6.93186 7.32411 23.62703 23.87698 Alpha virt. eigenvalues -- 23.89202 23.98525 23.99449 24.00455 24.22984 Alpha virt. eigenvalues -- 35.69538 49.92991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451905 0.334441 0.217116 -0.107724 0.350837 -0.223980 2 C 0.334441 4.978037 0.334441 0.133739 -0.224210 0.133739 3 C 0.217116 0.334441 5.451905 -0.223980 0.350837 -0.107724 4 C -0.107724 0.133739 -0.223980 6.378019 -0.085041 -0.504600 5 C 0.350837 -0.224210 0.350837 -0.085041 6.739609 -0.085041 6 C -0.223980 0.133739 -0.107724 -0.504600 -0.085041 6.378019 7 H -0.050497 0.022091 -0.005728 0.011129 -0.059598 0.437090 8 C -0.205161 0.009017 -0.205161 0.276617 -2.749129 0.276617 9 N -0.010551 0.004700 -0.010551 -0.018037 0.362803 -0.018037 10 O -0.002313 0.000519 -0.002313 0.006517 0.047341 0.006517 11 H -0.005728 0.022091 -0.050497 0.437090 -0.059598 0.011129 12 H 0.021665 -0.063330 0.412470 -0.040906 0.019559 -0.011373 13 H -0.062566 0.424403 -0.062566 0.019006 0.000488 0.019006 14 H 0.412470 -0.063330 0.021665 -0.011373 0.019559 -0.040906 7 8 9 10 11 12 1 C -0.050497 -0.205161 -0.010551 -0.002313 -0.005728 0.021665 2 C 0.022091 0.009017 0.004700 0.000519 0.022091 -0.063330 3 C -0.005728 -0.205161 -0.010551 -0.002313 -0.050497 0.412470 4 C 0.011129 0.276617 -0.018037 0.006517 0.437090 -0.040906 5 C -0.059598 -2.749129 0.362803 0.047341 -0.059598 0.019559 6 C 0.437090 0.276617 -0.018037 0.006517 0.011129 -0.011373 7 H 0.540267 -0.012459 0.002708 -0.000099 -0.000319 0.000069 8 C -0.012459 10.127139 -0.344601 -0.223125 -0.012459 0.001757 9 N 0.002708 -0.344601 6.477869 0.525104 0.002708 -0.000043 10 O -0.000099 -0.223125 0.525104 7.835499 -0.000099 0.000000 11 H -0.000319 -0.012459 0.002708 -0.000099 0.540267 -0.004671 12 H 0.000069 0.001757 -0.000043 0.000000 -0.004671 0.561035 13 H -0.000311 0.000283 0.000003 0.000000 -0.000311 -0.004394 14 H -0.004671 0.001757 -0.000043 0.000000 0.000069 -0.000329 13 14 1 C -0.062566 0.412470 2 C 0.424403 -0.063330 3 C -0.062566 0.021665 4 C 0.019006 -0.011373 5 C 0.000488 0.019559 6 C 0.019006 -0.040906 7 H -0.000311 -0.004671 8 C 0.000283 0.001757 9 N 0.000003 -0.000043 10 O 0.000000 0.000000 11 H -0.000311 0.000069 12 H -0.004394 -0.000329 13 H 0.564824 -0.004394 14 H -0.004394 0.561035 Mulliken charges: 1 1 C -0.119913 2 C -0.046349 3 C -0.119913 4 C -0.270454 5 C 1.371586 6 C -0.270454 7 H 0.120328 8 C -0.941090 9 N 0.025969 10 O -0.193550 11 H 0.120328 12 H 0.108492 13 H 0.106528 14 H 0.108492 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011421 2 C 0.060179 3 C -0.011421 4 C -0.150126 5 C 1.371586 6 C -0.150126 8 C -0.941090 9 N 0.025969 10 O -0.193550 Electronic spatial extent (au): = 1564.8735 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -7.3351 Tot= 7.3351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4518 YY= -44.8624 ZZ= -70.0679 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3423 YY= 11.9316 ZZ= -13.2739 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -126.0131 XYY= -0.0000 XXY= -0.0000 XXZ= 9.5487 XZZ= 0.0000 YZZ= -0.0000 YYZ= -5.4156 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.8896 YYYY= -281.2084 ZZZZ= -2017.2385 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -70.3455 XXZZ= -313.9053 YYZZ= -316.7855 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.523625033267D+02 E-N=-1.634668402448D+03 KE= 3.969320792268D+02 Symmetry A1 KE= 2.971272669196D+02 Symmetry A2 KE= 2.235961742442D+00 Symmetry B1 KE= 1.180374141703D+01 Symmetry B2 KE= 8.576510914774D+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 0.019081222 -0.018877436 -0.000000000 2 6 0.023220790 0.005591628 0.000000000 3 6 0.008396431 0.025494129 -0.000000000 4 6 -0.014133598 0.008241243 0.000000000 5 6 0.023499218 0.005658674 -0.000000000 6 6 -0.008832841 -0.013771623 0.000000000 7 1 -0.001156736 -0.005510845 -0.000000000 8 6 0.018306840 0.004408336 0.000000000 9 7 0.039686920 0.009556717 0.000000000 10 8 -0.116787856 -0.028122828 0.000000000 11 1 -0.003538529 0.004380213 -0.000000000 12 1 0.002621827 0.005043471 0.000000000 13 1 0.005006043 0.001205469 -0.000000000 14 1 0.004630269 -0.003297147 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.116787856 RMS 0.021677706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120126170 RMS 0.022238559 Search for a local minimum. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04528 0.04528 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23483 0.25000 0.28519 0.34570 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 1.12405 RFO step: Lambda=-6.24313834D-02 EMin= 2.36558372D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.06984694 RMS(Int)= 0.00406566 Iteration 2 RMS(Cart)= 0.00389405 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 5.28D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02764 0.00000 -0.04548 -0.04548 2.64643 R2 2.69191 -0.03238 0.00000 -0.05301 -0.05301 2.63890 R3 2.05980 -0.00558 0.00000 -0.01069 -0.01069 2.04911 R4 2.69191 -0.02764 0.00000 -0.04548 -0.04548 2.64643 R5 2.05980 -0.00515 0.00000 -0.00986 -0.00986 2.04994 R6 2.69191 -0.03238 0.00000 -0.05301 -0.05301 2.63890 R7 2.05980 -0.00558 0.00000 -0.01069 -0.01069 2.04911 R8 2.69191 -0.02638 0.00000 -0.04297 -0.04297 2.64895 R9 2.05980 -0.00561 0.00000 -0.01075 -0.01075 2.04905 R10 2.69191 -0.02638 0.00000 -0.04297 -0.04297 2.64895 R11 2.91018 -0.06047 0.00000 -0.13681 -0.13681 2.77336 R12 2.05980 -0.00561 0.00000 -0.01075 -0.01075 2.04905 R13 2.24046 -0.07930 0.00000 -0.05257 -0.05257 2.18789 R14 2.79679 -0.12013 0.00000 -0.23147 -0.23147 2.56532 A1 2.09440 0.00080 0.00000 0.00211 0.00211 2.09650 A2 2.09440 0.00072 0.00000 0.00290 0.00290 2.09729 A3 2.09440 -0.00152 0.00000 -0.00501 -0.00501 2.08939 A4 2.09440 0.00149 0.00000 0.00365 0.00366 2.09805 A5 2.09440 -0.00075 0.00000 -0.00183 -0.00183 2.09257 A6 2.09440 -0.00075 0.00000 -0.00183 -0.00183 2.09257 A7 2.09440 0.00080 0.00000 0.00211 0.00211 2.09650 A8 2.09440 0.00072 0.00000 0.00290 0.00290 2.09729 A9 2.09440 -0.00152 0.00000 -0.00501 -0.00501 2.08939 A10 2.09440 -0.00456 0.00000 -0.01202 -0.01202 2.08238 A11 2.09440 0.00275 0.00000 0.00765 0.00765 2.10205 A12 2.09440 0.00181 0.00000 0.00436 0.00436 2.09876 A13 2.09440 0.00603 0.00000 0.01616 0.01616 2.11055 A14 2.09440 -0.00302 0.00000 -0.00808 -0.00808 2.08632 A15 2.09440 -0.00302 0.00000 -0.00808 -0.00808 2.08632 A16 2.09440 -0.00456 0.00000 -0.01202 -0.01202 2.08238 A17 2.09440 0.00275 0.00000 0.00765 0.00765 2.10205 A18 2.09440 0.00181 0.00000 0.00436 0.00436 2.09876 A19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.120126 0.000450 NO RMS Force 0.022239 0.000300 NO Maximum Displacement 0.412797 0.001800 NO RMS Displacement 0.072829 0.001200 NO Predicted change in Energy=-3.260132D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050549 -0.007952 -0.000000 2 6 0 -0.343821 -1.351710 -0.000000 3 6 0 0.619011 -2.368649 0.000000 4 6 0 1.977927 -2.047072 -0.000000 5 6 0 2.364256 -0.699597 -0.000000 6 6 0 1.406891 0.324313 -0.000000 7 1 0 1.718005 1.363032 -0.000000 8 6 0 3.791072 -0.356016 0.000000 9 7 0 4.916681 -0.084967 0.000000 10 8 0 6.236464 0.232841 0.000000 11 1 0 2.727773 -2.830310 0.000000 12 1 0 0.312865 -3.408878 -0.000000 13 1 0 -1.398456 -1.605668 -0.000000 14 1 0 -0.695561 0.778891 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400432 0.000000 3 C 2.428176 1.400432 0.000000 4 C 2.805851 2.423643 1.396447 0.000000 5 C 2.414873 2.785486 2.414873 1.401763 0.000000 6 C 1.396447 2.423643 2.805851 2.439170 1.401763 7 H 2.158705 3.408951 3.890145 3.419996 2.161500 8 C 3.756683 4.253087 3.756683 2.479348 1.467601 9 N 4.866741 5.410871 4.866741 3.533572 2.625385 10 O 6.190600 6.768379 6.190600 4.830439 3.982894 11 H 3.890145 3.408951 2.158705 1.084311 2.161500 12 H 3.411027 2.159439 1.084344 2.151034 3.398295 13 H 2.156922 1.084781 2.156922 3.405114 3.870266 14 H 1.084344 2.159439 3.411027 3.890194 3.398295 6 7 8 9 10 6 C 0.000000 7 H 1.084311 0.000000 8 C 2.479348 2.693090 0.000000 9 N 3.533572 3.511158 1.157784 0.000000 10 O 4.830439 4.657662 2.515292 1.357509 0.000000 11 H 3.419996 4.313207 2.693090 3.511158 4.657662 12 H 3.890194 4.974490 4.627947 5.678337 6.953499 13 H 3.405114 4.304127 5.337868 6.495651 7.853160 14 H 2.151034 2.483248 4.627947 5.678337 6.953499 11 12 13 14 11 H 0.000000 12 H 2.483248 0.000000 13 H 4.304127 2.485997 0.000000 14 H 4.974490 4.307474 2.485997 0.000000 Stoichiometry C7H5NO Framework group C2V[C2(HCCCNO),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.214088 -2.080595 2 6 0 0.000000 0.000000 -2.778594 3 6 0 -0.000000 -1.214088 -2.080595 4 6 0 0.000000 -1.219585 -0.684159 5 6 0 -0.000000 -0.000000 0.006892 6 6 0 0.000000 1.219585 -0.684159 7 1 0 0.000000 2.156603 -0.138516 8 6 0 -0.000000 -0.000000 1.474493 9 7 0 -0.000000 -0.000000 2.632277 10 8 0 -0.000000 -0.000000 3.989786 11 1 0 -0.000000 -2.156603 -0.138516 12 1 0 0.000000 -2.153737 -2.621762 13 1 0 0.000000 0.000000 -3.863374 14 1 0 0.000000 2.153737 -2.621762 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6279573 0.8234784 0.7183674 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 83 symmetry adapted cartesian basis functions of B2 symmetry. There are 117 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 79 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 362.6724092413 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 273 RedAO= T EigKep= 3.09D-06 NBF= 117 28 49 79 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 117 28 49 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127616/Gau-117107.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (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. SCF Done: E(RB3LYP) = -399.742535236 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0052 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 0.004983406 -0.005196913 -0.000000000 2 6 0.005598952 0.001348243 0.000000000 3 6 0.002071462 0.006895744 -0.000000000 4 6 -0.007249542 -0.000641746 0.000000000 5 6 0.023820349 0.005736004 -0.000000000 6 6 -0.006747007 -0.002728660 0.000000000 7 1 0.000171555 -0.001806215 -0.000000000 8 6 -0.012440713 -0.002995757 0.000000000 9 7 0.087730019 0.021125623 0.000000000 10 8 -0.099709728 -0.024010369 0.000000000 11 1 -0.000669456 0.001686319 -0.000000000 12 1 0.000396619 0.001092636 0.000000000 13 1 0.001193560 0.000287413 -0.000000000 14 1 0.000850522 -0.000792321 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.099709728 RMS 0.021645967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102559873 RMS 0.013887755 Search for a local minimum. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.05D-02 DEPred=-3.26D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.24D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04528 0.04528 0.13355 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16023 0.22000 Eigenvalues --- 0.22002 0.23783 0.25000 0.30594 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34952 0.38334 Eigenvalues --- 0.38463 0.41788 0.41790 0.41790 0.51406 Eigenvalues --- 1.27681 RFO step: Lambda=-1.91938019D-02 EMin= 2.36558372D-03 Quartic linear search produced a step of 0.86747. Iteration 1 RMS(Cart)= 0.04493731 RMS(Int)= 0.03353289 Iteration 2 RMS(Cart)= 0.02489359 RMS(Int)= 0.00771299 Iteration 3 RMS(Cart)= 0.00743242 RMS(Int)= 0.00000165 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64643 -0.00744 -0.03945 0.01408 -0.02538 2.62105 R2 2.63890 -0.00776 -0.04599 0.02078 -0.02520 2.61370 R3 2.04911 -0.00116 -0.00927 0.00587 -0.00341 2.04571 R4 2.64643 -0.00744 -0.03945 0.01408 -0.02538 2.62105 R5 2.04994 -0.00123 -0.00856 0.00464 -0.00392 2.04602 R6 2.63890 -0.00776 -0.04599 0.02078 -0.02520 2.61370 R7 2.04911 -0.00116 -0.00927 0.00587 -0.00341 2.04571 R8 2.64895 -0.00318 -0.03727 0.03027 -0.00700 2.64195 R9 2.04905 -0.00168 -0.00933 0.00336 -0.00597 2.04308 R10 2.64895 -0.00318 -0.03727 0.03027 -0.00700 2.64195 R11 2.77336 -0.02512 -0.11868 0.01363 -0.10506 2.66831 R12 2.04905 -0.00168 -0.00933 0.00336 -0.00597 2.04308 R13 2.18789 -0.01232 -0.04560 0.01847 -0.02713 2.16076 R14 2.56532 -0.10256 -0.20080 -0.25895 -0.45974 2.10558 A1 2.09650 0.00074 0.00183 0.00130 0.00313 2.09963 A2 2.09729 -0.00029 0.00251 -0.00641 -0.00389 2.09340 A3 2.08939 -0.00044 -0.00434 0.00511 0.00077 2.09016 A4 2.09805 0.00025 0.00317 -0.00546 -0.00229 2.09576 A5 2.09257 -0.00012 -0.00159 0.00273 0.00115 2.09371 A6 2.09257 -0.00012 -0.00159 0.00273 0.00115 2.09371 A7 2.09650 0.00074 0.00183 0.00130 0.00313 2.09963 A8 2.09729 -0.00029 0.00251 -0.00641 -0.00389 2.09340 A9 2.08939 -0.00044 -0.00434 0.00511 0.00077 2.09016 A10 2.08238 0.00012 -0.01042 0.01784 0.00742 2.08980 A11 2.10205 0.00064 0.00664 -0.00453 0.00211 2.10416 A12 2.09876 -0.00076 0.00378 -0.01331 -0.00952 2.08923 A13 2.11055 -0.00197 0.01402 -0.03281 -0.01879 2.09176 A14 2.08632 0.00098 -0.00701 0.01641 0.00940 2.09571 A15 2.08632 0.00098 -0.00701 0.01641 0.00940 2.09571 A16 2.08238 0.00012 -0.01042 0.01784 0.00742 2.08980 A17 2.10205 0.00064 0.00664 -0.00453 0.00211 2.10416 A18 2.09876 -0.00076 0.00378 -0.01331 -0.00952 2.08923 A19 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.102560 0.000450 NO RMS Force 0.013888 0.000300 NO Maximum Displacement 0.516692 0.001800 NO RMS Displacement 0.074691 0.001200 NO Predicted change in Energy=-3.565529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088243 -0.011667 -0.000000 2 6 0 -0.303870 -1.342089 -0.000000 3 6 0 0.650882 -2.348182 0.000000 4 6 0 1.997447 -2.032342 0.000000 5 6 0 2.395365 -0.692106 0.000000 6 6 0 1.430977 0.320083 -0.000000 7 1 0 1.741317 1.355736 -0.000000 8 6 0 3.768134 -0.361540 0.000000 9 7 0 4.879784 -0.093851 0.000000 10 8 0 5.963043 0.167000 0.000000 11 1 0 2.745208 -2.813201 0.000000 12 1 0 0.342394 -3.385839 0.000000 13 1 0 -1.356488 -1.595562 -0.000000 14 1 0 -0.658781 0.771819 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387002 0.000000 3 C 2.403303 1.387002 0.000000 4 C 2.779961 2.402605 1.383110 0.000000 5 C 2.405370 2.776391 2.405370 1.398059 0.000000 6 C 1.383110 2.402605 2.779961 2.419667 1.398059 7 H 2.145330 3.385417 3.861095 3.397745 2.149752 8 C 3.696485 4.188400 3.696485 2.434524 1.412009 9 N 4.792245 5.331826 4.792245 3.473559 2.555435 10 O 5.877516 6.446049 5.877516 4.534650 3.669658 11 H 3.861095 3.385417 2.145330 1.081151 2.149752 12 H 3.383730 2.143495 1.082542 2.138026 3.386870 13 H 2.143822 1.082706 2.143822 3.382257 3.859098 14 H 1.082542 2.143495 3.383730 3.862495 3.386870 6 7 8 9 10 6 C 0.000000 7 H 1.081151 0.000000 8 C 2.434524 2.656506 0.000000 9 N 3.473559 3.457062 1.143426 0.000000 10 O 4.534650 4.385894 2.257650 1.114223 0.000000 11 H 3.397745 4.288104 2.656506 3.457062 4.385894 12 H 3.862495 4.943634 4.569691 5.605809 6.649388 13 H 3.382257 4.278616 5.271106 6.414532 7.528756 14 H 2.138026 2.470107 4.569691 5.605809 6.649388 11 12 13 14 11 H 0.000000 12 H 2.470107 0.000000 13 H 4.278616 2.468054 0.000000 14 H 4.943634 4.276503 2.468054 0.000000 Stoichiometry C7H5NO Framework group C2V[C2(HCCCNO),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.201651 -2.022772 2 6 0 -0.000000 -0.000000 -2.715455 3 6 0 -0.000000 -1.201651 -2.022772 4 6 0 0.000000 -1.209834 -0.639686 5 6 0 0.000000 0.000000 0.060937 6 6 0 0.000000 1.209834 -0.639686 7 1 0 0.000000 2.144052 -0.095514 8 6 0 0.000000 0.000000 1.472945 9 7 0 0.000000 0.000000 2.616371 10 8 0 0.000000 0.000000 3.730595 11 1 0 -0.000000 -2.144052 -0.095514 12 1 0 0.000000 -2.138252 -2.565614 13 1 0 -0.000000 -0.000000 -3.798161 14 1 0 0.000000 2.138252 -2.565614 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7256644 0.8894619 0.7698660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 83 symmetry adapted cartesian basis functions of B2 symmetry. There are 117 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 79 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 373.9852725443 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 273 RedAO= T EigKep= 2.73D-06 NBF= 117 28 49 79 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 117 28 49 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127616/Gau-117107.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.744369584 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0025 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 -0.002621023 0.003092225 -0.000000000 2 6 -0.005163513 -0.001243388 0.000000000 3 6 -0.000926107 -0.003946383 -0.000000000 4 6 -0.000846098 -0.002084418 0.000000000 5 6 -0.001752609 -0.000422033 -0.000000000 6 6 -0.001702200 0.001470781 0.000000000 7 1 0.000531537 0.000750125 -0.000000000 8 6 -0.035268403 -0.008492726 0.000000000 9 7 -0.133790499 -0.032217110 0.000000000 10 8 0.181463071 0.043696793 0.000000000 11 1 0.000814736 -0.000425939 -0.000000000 12 1 0.000022314 -0.000682942 0.000000000 13 1 -0.000470193 -0.000113224 -0.000000000 14 1 -0.000291014 0.000618238 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.181463071 RMS 0.036243023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186650089 RMS 0.025029314 Search for a local minimum. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.83D-03 DEPred=-3.57D-02 R= 5.14D-02 Trust test= 5.14D-02 RLast= 4.76D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04528 0.04528 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.22000 0.22000 Eigenvalues --- 0.23555 0.25000 0.29903 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34931 0.38264 0.38354 Eigenvalues --- 0.41769 0.41790 0.41790 0.50489 0.62943 Eigenvalues --- 1.30143 RFO step: Lambda=-1.86788224D-03 EMin= 2.36558372D-03 Quartic linear search produced a step of -0.41343. Iteration 1 RMS(Cart)= 0.02846733 RMS(Int)= 0.00001372 Iteration 2 RMS(Cart)= 0.00001997 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 ClnCor: largest displacement from symmetrization is 7.39D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62105 0.00453 0.01049 -0.00892 0.00157 2.62262 R2 2.61370 0.00486 0.01042 -0.00815 0.00227 2.61596 R3 2.04571 0.00065 0.00141 -0.00138 0.00002 2.04573 R4 2.62105 0.00453 0.01049 -0.00892 0.00157 2.62262 R5 2.04602 0.00048 0.00162 -0.00198 -0.00036 2.04566 R6 2.61370 0.00486 0.01042 -0.00815 0.00227 2.61596 R7 2.04571 0.00065 0.00141 -0.00138 0.00002 2.04573 R8 2.64195 0.00548 0.00289 0.00373 0.00663 2.64858 R9 2.04308 0.00087 0.00247 -0.00271 -0.00024 2.04284 R10 2.64195 0.00548 0.00289 0.00373 0.00663 2.64858 R11 2.66831 0.01276 0.04343 -0.05929 -0.01585 2.65246 R12 2.04308 0.00087 0.00247 -0.00271 -0.00024 2.04284 R13 2.16076 0.04904 0.01122 0.01868 0.02990 2.19066 R14 2.10558 0.18665 0.19007 0.00479 0.19486 2.30044 A1 2.09963 0.00030 -0.00129 0.00305 0.00175 2.10138 A2 2.09340 0.00007 0.00161 -0.00269 -0.00108 2.09232 A3 2.09016 -0.00037 -0.00032 -0.00036 -0.00067 2.08948 A4 2.09576 -0.00113 0.00095 -0.00580 -0.00487 2.09089 A5 2.09371 0.00057 -0.00047 0.00290 0.00243 2.09615 A6 2.09371 0.00057 -0.00047 0.00290 0.00243 2.09615 A7 2.09963 0.00030 -0.00129 0.00305 0.00175 2.10138 A8 2.09340 0.00007 0.00161 -0.00269 -0.00108 2.09232 A9 2.09016 -0.00037 -0.00032 -0.00036 -0.00067 2.08948 A10 2.08980 0.00197 -0.00307 0.01074 0.00767 2.09747 A11 2.10416 -0.00068 -0.00087 0.00257 0.00169 2.10585 A12 2.08923 -0.00128 0.00394 -0.01330 -0.00937 2.07986 A13 2.09176 -0.00339 0.00777 -0.02177 -0.01399 2.07777 A14 2.09571 0.00169 -0.00388 0.01088 0.00699 2.10271 A15 2.09571 0.00169 -0.00388 0.01088 0.00699 2.10271 A16 2.08980 0.00197 -0.00307 0.01074 0.00767 2.09747 A17 2.10416 -0.00068 -0.00087 0.00257 0.00169 2.10585 A18 2.08923 -0.00128 0.00394 -0.01330 -0.00937 2.07986 A19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.186650 0.000450 NO RMS Force 0.025029 0.000300 NO Maximum Displacement 0.203041 0.001800 NO RMS Displacement 0.028467 0.001200 NO Predicted change in Energy=-2.498294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077327 -0.015294 -0.000000 2 6 0 -0.318260 -1.345554 -0.000000 3 6 0 0.639512 -2.349922 0.000000 4 6 0 1.987029 -2.032891 0.000000 5 6 0 2.395333 -0.692114 0.000000 6 6 0 1.421451 0.315829 -0.000000 7 1 0 1.734213 1.350621 -0.000000 8 6 0 3.759945 -0.363512 0.000000 9 7 0 4.886977 -0.092119 0.000000 10 8 0 6.070488 0.192873 0.000000 11 1 0 2.736554 -2.811881 0.000000 12 1 0 0.332423 -3.388008 0.000000 13 1 0 -1.370691 -1.598983 -0.000000 14 1 0 -0.668646 0.769212 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387833 0.000000 3 C 2.401361 1.387833 0.000000 4 C 2.778067 2.405574 1.384309 0.000000 5 C 2.414795 2.791159 2.414795 1.401569 0.000000 6 C 1.384309 2.405574 2.778067 2.415857 1.401569 7 H 2.147322 3.388511 3.859066 3.392944 2.147055 8 C 3.699044 4.194778 3.699044 2.435171 1.403619 9 N 4.810263 5.354025 4.810263 3.489454 2.562866 10 O 5.996775 6.571366 5.996775 4.650663 3.780207 11 H 3.859066 3.388511 2.147322 1.081025 2.147055 12 H 3.382347 2.143596 1.082555 2.138705 3.394619 13 H 2.145886 1.082515 2.145886 3.385640 3.873674 14 H 1.082555 2.143596 3.382347 3.860620 3.394619 6 7 8 9 10 6 C 0.000000 7 H 1.081025 0.000000 8 C 2.435171 2.653647 0.000000 9 N 3.489454 3.467192 1.159247 0.000000 10 O 4.650663 4.488169 2.376588 1.217341 0.000000 11 H 3.392944 4.281485 2.653647 3.467192 4.488169 12 H 3.860620 4.941621 4.571158 5.621996 6.763734 13 H 3.385640 4.282591 5.277293 6.436540 7.653881 14 H 2.138705 2.472199 4.571158 5.621996 6.763734 11 12 13 14 11 H 0.000000 12 H 2.472199 0.000000 13 H 4.282591 2.470063 0.000000 14 H 4.941621 4.276051 2.470063 0.000000 Stoichiometry C7H5NO Framework group C2V[C2(HCCCNO),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.200681 -2.042049 2 6 0 -0.000000 0.000000 -2.738071 3 6 0 -0.000000 -1.200681 -2.042049 4 6 0 0.000000 -1.207928 -0.657759 5 6 0 0.000000 -0.000000 0.053089 6 6 0 0.000000 1.207928 -0.657759 7 1 0 0.000000 2.140743 -0.111433 8 6 0 0.000000 -0.000000 1.456708 9 7 0 0.000000 -0.000000 2.615955 10 8 0 0.000000 -0.000000 3.833296 11 1 0 -0.000000 -2.140743 -0.111433 12 1 0 0.000000 -2.138026 -2.583630 13 1 0 -0.000000 0.000000 -3.820585 14 1 0 0.000000 2.138026 -2.583630 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7384751 0.8649696 0.7516693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 83 symmetry adapted cartesian basis functions of B2 symmetry. There are 117 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 79 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 369.8102708397 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 273 RedAO= T EigKep= 2.72D-06 NBF= 117 28 49 79 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 117 28 49 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127616/Gau-117107.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.760426963 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001589273 0.002857944 -0.000000000 2 6 -0.002644149 -0.000636718 0.000000000 3 6 -0.000114100 -0.003268121 -0.000000000 4 6 0.001666329 -0.001559080 0.000000000 5 6 -0.013549055 -0.003262649 -0.000000000 6 6 0.000773965 0.002146710 0.000000000 7 1 -0.000193109 0.001213954 -0.000000000 8 6 0.016150578 0.003889103 0.000000000 9 7 0.003503383 0.000843624 0.000000000 10 8 -0.004317567 -0.001039682 0.000000000 11 1 0.000380662 -0.001168790 -0.000000000 12 1 0.000351455 -0.000635460 0.000000000 13 1 -0.000442785 -0.000106624 -0.000000000 14 1 0.000023662 0.000725789 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016150578 RMS 0.003606802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015774777 RMS 0.002382856 Search for a local minimum. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.61D-02 DEPred=-2.50D-02 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 4.2426D-01 5.9894D-01 Trust test= 6.43D-01 RLast= 2.00D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04528 0.04528 0.15949 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21994 0.22000 Eigenvalues --- 0.22866 0.25000 0.31153 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34976 0.38207 0.38241 Eigenvalues --- 0.41677 0.41790 0.41790 0.54094 0.96330 Eigenvalues --- 1.30322 RFO step: Lambda=-8.37509827D-04 EMin= 2.36558372D-03 Quartic linear search produced a step of -0.04227. Iteration 1 RMS(Cart)= 0.00790081 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 ClnCor: largest displacement from symmetrization is 2.05D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62262 0.00410 -0.00007 0.00635 0.00628 2.62890 R2 2.61596 0.00227 -0.00010 0.00173 0.00164 2.61760 R3 2.04573 0.00051 -0.00000 0.00056 0.00056 2.04629 R4 2.62262 0.00410 -0.00007 0.00635 0.00628 2.62890 R5 2.04566 0.00046 0.00002 0.00056 0.00057 2.04623 R6 2.61596 0.00227 -0.00010 0.00173 0.00164 2.61760 R7 2.04573 0.00051 -0.00000 0.00056 0.00056 2.04629 R8 2.64858 0.00319 -0.00028 0.00292 0.00264 2.65122 R9 2.04284 0.00111 0.00001 0.00227 0.00228 2.04512 R10 2.64858 0.00319 -0.00028 0.00292 0.00264 2.65122 R11 2.65246 0.01577 0.00067 0.04566 0.04633 2.69879 R12 2.04284 0.00111 0.00001 0.00227 0.00228 2.04512 R13 2.19066 -0.00084 -0.00126 -0.00394 -0.00520 2.18546 R14 2.30044 -0.00444 -0.00824 0.00208 -0.00615 2.29429 A1 2.10138 -0.00031 -0.00007 -0.00119 -0.00127 2.10011 A2 2.09232 0.00068 0.00005 0.00417 0.00422 2.09654 A3 2.08948 -0.00037 0.00003 -0.00298 -0.00295 2.08653 A4 2.09089 0.00028 0.00021 0.00239 0.00259 2.09348 A5 2.09615 -0.00014 -0.00010 -0.00120 -0.00130 2.09485 A6 2.09615 -0.00014 -0.00010 -0.00120 -0.00130 2.09485 A7 2.10138 -0.00031 -0.00007 -0.00119 -0.00127 2.10011 A8 2.09232 0.00068 0.00005 0.00417 0.00422 2.09654 A9 2.08948 -0.00037 0.00003 -0.00298 -0.00295 2.08653 A10 2.09747 -0.00024 -0.00032 -0.00340 -0.00372 2.09375 A11 2.10585 -0.00043 -0.00007 -0.00229 -0.00236 2.10349 A12 2.07986 0.00067 0.00040 0.00568 0.00608 2.08594 A13 2.07777 0.00082 0.00059 0.00679 0.00739 2.08516 A14 2.10271 -0.00041 -0.00030 -0.00340 -0.00369 2.09901 A15 2.10271 -0.00041 -0.00030 -0.00340 -0.00369 2.09901 A16 2.09747 -0.00024 -0.00032 -0.00340 -0.00372 2.09375 A17 2.10585 -0.00043 -0.00007 -0.00229 -0.00236 2.10349 A18 2.07986 0.00067 0.00040 0.00568 0.00608 2.08594 A19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015775 0.000450 NO RMS Force 0.002383 0.000300 NO Maximum Displacement 0.032097 0.001800 NO RMS Displacement 0.007897 0.001200 NO Predicted change in Energy=-4.226359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072407 -0.012592 -0.000000 2 6 0 -0.322397 -1.346550 -0.000000 3 6 0 0.636361 -2.354567 0.000000 4 6 0 1.984730 -2.037376 0.000000 5 6 0 2.388481 -0.693764 0.000000 6 6 0 1.417362 0.318776 -0.000000 7 1 0 1.727999 1.355468 -0.000000 8 6 0 3.776930 -0.359422 0.000000 9 7 0 4.901287 -0.088674 0.000000 10 8 0 6.081633 0.195557 0.000000 11 1 0 2.733228 -2.819025 0.000000 12 1 0 0.332225 -3.393829 0.000000 13 1 0 -1.375122 -1.600050 -0.000000 14 1 0 -0.671472 0.774304 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391156 0.000000 3 C 2.408919 1.391156 0.000000 4 C 2.785090 2.408334 1.385174 0.000000 5 C 2.414165 2.788367 2.414165 1.402964 0.000000 6 C 1.385174 2.408334 2.785090 2.423501 1.402964 7 H 2.147690 3.391906 3.867303 3.402543 2.153041 8 C 3.720723 4.216504 3.720723 2.455100 1.428137 9 N 4.829479 5.372999 4.829479 3.507669 2.584632 10 O 6.012830 6.587085 6.012830 4.665898 3.798718 11 H 3.867303 3.391906 2.147690 1.082232 2.153041 12 H 3.391204 2.149390 1.082849 2.137928 3.393897 13 H 2.148340 1.082818 2.148340 3.388194 3.871184 14 H 1.082849 2.149390 3.391204 3.867939 3.393897 6 7 8 9 10 6 C 0.000000 7 H 1.082232 0.000000 8 C 2.455100 2.671884 0.000000 9 N 3.507669 3.486445 1.156495 0.000000 10 O 4.665898 4.505499 2.370581 1.214086 0.000000 11 H 3.402543 4.293819 2.671884 3.486445 4.505499 12 H 3.867939 4.950152 4.590601 5.639182 6.777859 13 H 3.388194 4.285376 5.299321 6.455817 7.669903 14 H 2.137928 2.468849 4.590601 5.639182 6.777859 11 12 13 14 11 H 0.000000 12 H 2.468849 0.000000 13 H 4.285376 2.476425 0.000000 14 H 4.950152 4.287277 2.476425 0.000000 Stoichiometry C7H5NO Framework group C2V[C2(HCCCNO),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.204459 -2.048216 2 6 0 0.000000 -0.000000 -2.744342 3 6 0 -0.000000 -1.204459 -2.048216 4 6 0 -0.000000 -1.211751 -0.663061 5 6 0 -0.000000 0.000000 0.044024 6 6 0 0.000000 1.211751 -0.663061 7 1 0 0.000000 2.146909 -0.118356 8 6 0 -0.000000 0.000000 1.472161 9 7 0 -0.000000 0.000000 2.628657 10 8 0 -0.000000 0.000000 3.842743 11 1 0 -0.000000 -2.146909 -0.118356 12 1 0 -0.000000 -2.143638 -2.587202 13 1 0 0.000000 -0.000000 -3.827160 14 1 0 0.000000 2.143638 -2.587202 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7033859 0.8592367 0.7467378 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 83 symmetry adapted cartesian basis functions of B2 symmetry. There are 117 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 79 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 368.9104439152 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 273 RedAO= T EigKep= 2.84D-06 NBF= 117 28 49 79 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 117 28 49 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127616/Gau-117107.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.760813756 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001224605 0.000127996 -0.000000000 2 6 -0.000953347 -0.000229568 0.000000000 3 6 -0.001032104 -0.000671417 -0.000000000 4 6 0.001789631 0.000464690 0.000000000 5 6 0.001526183 0.000367509 -0.000000000 6 6 0.001804990 0.000400904 0.000000000 7 1 0.000084648 0.000127742 -0.000000000 8 6 -0.006483675 -0.001561286 0.000000000 9 7 0.005215588 0.001255927 0.000000000 10 8 -0.000317852 -0.000076540 0.000000000 11 1 0.000133518 -0.000075207 -0.000000000 12 1 -0.000112492 -0.000207119 0.000000000 13 1 -0.000236038 -0.000056839 -0.000000000 14 1 -0.000194444 0.000133208 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006483675 RMS 0.001438209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005037735 RMS 0.000789467 Search for a local minimum. Step number 5 out of a maximum of 70 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 5 DE= -3.87D-04 DEPred=-4.23D-04 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 7.1352D-01 1.5244D-01 Trust test= 9.15D-01 RLast= 5.08D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04528 0.04528 0.15894 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.22000 0.22006 Eigenvalues --- 0.22258 0.25000 0.34141 0.34808 0.34813 Eigenvalues --- 0.34813 0.34844 0.34909 0.38268 0.38565 Eigenvalues --- 0.41790 0.41790 0.43502 0.52842 0.94413 Eigenvalues --- 1.29668 RFO step: Lambda=-3.55199337D-05 EMin= 2.36558372D-03 Quartic linear search produced a step of -0.09166. Iteration 1 RMS(Cart)= 0.00115847 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62890 0.00082 -0.00058 0.00221 0.00164 2.63054 R2 2.61760 0.00193 -0.00015 0.00373 0.00358 2.62118 R3 2.04629 0.00023 -0.00005 0.00054 0.00049 2.04678 R4 2.62890 0.00082 -0.00058 0.00221 0.00164 2.63054 R5 2.04623 0.00024 -0.00005 0.00057 0.00052 2.04675 R6 2.61760 0.00193 -0.00015 0.00373 0.00358 2.62118 R7 2.04629 0.00023 -0.00005 0.00054 0.00049 2.04678 R8 2.65122 0.00004 -0.00024 -0.00001 -0.00025 2.65097 R9 2.04512 0.00015 -0.00021 0.00058 0.00037 2.04549 R10 2.65122 0.00004 -0.00024 -0.00001 -0.00025 2.65097 R11 2.69879 -0.00163 -0.00425 -0.00036 -0.00461 2.69418 R12 2.04512 0.00015 -0.00021 0.00058 0.00037 2.04549 R13 2.18546 0.00504 0.00048 0.00307 0.00355 2.18901 R14 2.29429 -0.00033 0.00056 -0.00096 -0.00040 2.29389 A1 2.10011 0.00004 0.00012 0.00019 0.00031 2.10042 A2 2.09654 -0.00007 -0.00039 0.00018 -0.00020 2.09634 A3 2.08653 0.00003 0.00027 -0.00037 -0.00010 2.08643 A4 2.09348 -0.00034 -0.00024 -0.00079 -0.00103 2.09246 A5 2.09485 0.00017 0.00012 0.00040 0.00051 2.09536 A6 2.09485 0.00017 0.00012 0.00040 0.00051 2.09536 A7 2.10011 0.00004 0.00012 0.00019 0.00031 2.10042 A8 2.09654 -0.00007 -0.00039 0.00018 -0.00020 2.09634 A9 2.08653 0.00003 0.00027 -0.00037 -0.00010 2.08643 A10 2.09375 0.00004 0.00034 -0.00046 -0.00012 2.09363 A11 2.10349 0.00002 0.00022 0.00005 0.00026 2.10376 A12 2.08594 -0.00007 -0.00056 0.00041 -0.00015 2.08580 A13 2.08516 0.00018 -0.00068 0.00132 0.00065 2.08581 A14 2.09901 -0.00009 0.00034 -0.00066 -0.00032 2.09869 A15 2.09901 -0.00009 0.00034 -0.00066 -0.00032 2.09869 A16 2.09375 0.00004 0.00034 -0.00046 -0.00012 2.09363 A17 2.10349 0.00002 0.00022 0.00005 0.00026 2.10376 A18 2.08594 -0.00007 -0.00056 0.00041 -0.00015 2.08580 A19 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005038 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.003569 0.001800 NO RMS Displacement 0.001158 0.001200 YES Predicted change in Energy=-2.144196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071719 -0.012356 -0.000000 2 6 0 -0.324017 -1.346941 -0.000000 3 6 0 0.635856 -2.355091 0.000000 4 6 0 1.986003 -2.037186 0.000000 5 6 0 2.389283 -0.693571 0.000000 6 6 0 1.418583 0.319186 -0.000000 7 1 0 1.729763 1.355919 -0.000000 8 6 0 3.775362 -0.359799 0.000000 9 7 0 4.901544 -0.088611 0.000000 10 8 0 6.081686 0.195570 0.000000 11 1 0 2.735005 -2.818624 0.000000 12 1 0 0.331971 -3.394695 0.000000 13 1 0 -1.377011 -1.600504 -0.000000 14 1 0 -0.672093 0.774960 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392021 0.000000 3 C 2.409701 1.392021 0.000000 4 C 2.786471 2.410940 1.387070 0.000000 5 C 2.415607 2.790857 2.415607 1.402831 0.000000 6 C 1.387070 2.410940 2.786471 2.423727 1.402831 7 H 2.149718 3.394623 3.868880 3.402767 2.152992 8 C 3.719905 4.216557 3.719905 2.452637 1.425700 9 N 4.830428 5.374931 4.830428 3.506754 2.584073 10 O 6.013563 6.588806 6.013563 4.664742 3.797949 11 H 3.868880 3.394623 2.149718 1.082427 2.152992 12 H 3.392337 2.150260 1.083108 2.139779 3.395380 13 H 2.149659 1.083094 2.149659 3.391247 3.873951 14 H 1.083108 2.150260 3.392337 3.869579 3.395380 6 7 8 9 10 6 C 0.000000 7 H 1.082427 0.000000 8 C 2.452637 2.669862 0.000000 9 N 3.506754 3.485235 1.158374 0.000000 10 O 4.664742 4.503959 2.372249 1.213875 0.000000 11 H 3.402767 4.293870 2.669862 3.485235 4.503959 12 H 3.869579 4.951986 4.589939 5.640141 6.778586 13 H 3.391247 4.288647 5.299651 6.458024 7.671900 14 H 2.139779 2.471119 4.589939 5.640141 6.778586 11 12 13 14 11 H 0.000000 12 H 2.471119 0.000000 13 H 4.288647 2.477850 0.000000 14 H 4.951986 4.288843 2.477850 0.000000 Stoichiometry C7H5NO Framework group C2V[C2(HCCCNO),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.204851 -2.048772 2 6 0 -0.000000 0.000000 -2.745950 3 6 0 -0.000000 -1.204851 -2.048772 4 6 0 0.000000 -1.211864 -0.661720 5 6 0 0.000000 -0.000000 0.044907 6 6 0 0.000000 1.211864 -0.661720 7 1 0 0.000000 2.146935 -0.116477 8 6 0 0.000000 -0.000000 1.470607 9 7 0 0.000000 -0.000000 2.628980 10 8 0 0.000000 -0.000000 3.842856 11 1 0 -0.000000 -2.146935 -0.116477 12 1 0 0.000000 -2.144421 -2.587594 13 1 0 -0.000000 0.000000 -3.829044 14 1 0 0.000000 2.144421 -2.587594 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7010572 0.8590620 0.7465660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 83 symmetry adapted cartesian basis functions of B2 symmetry. There are 117 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 79 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 368.8092060728 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 273 RedAO= T EigKep= 2.84D-06 NBF= 117 28 49 79 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 117 28 49 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127616/Gau-117107.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (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) = -399.760837222 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 -0.000132233 0.000017426 -0.000000000 2 6 0.000013100 0.000003154 0.000000000 3 6 -0.000109806 -0.000075709 -0.000000000 4 6 0.000049836 -0.000069939 0.000000000 5 6 0.000272639 0.000065652 -0.000000000 6 6 0.000012537 0.000084959 0.000000000 7 1 -0.000037712 -0.000003393 -0.000000000 8 6 -0.000747780 -0.000180067 0.000000000 9 7 0.001025989 0.000247061 0.000000000 10 8 -0.000236528 -0.000056957 0.000000000 11 1 -0.000035123 -0.000014146 -0.000000000 12 1 -0.000021338 -0.000036558 0.000000000 13 1 -0.000017941 -0.000004320 -0.000000000 14 1 -0.000035640 0.000022838 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025989 RMS 0.000212716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812027 RMS 0.000121187 Search for a local minimum. Step number 6 out of a maximum of 70 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 6 DE= -2.35D-05 DEPred=-2.14D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.30D-03 DXNew= 7.1352D-01 2.4890D-02 Trust test= 1.09D+00 RLast= 8.30D-03 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00237 0.00237 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04528 0.04528 0.15871 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.22000 0.22007 Eigenvalues --- 0.22305 0.25000 0.33830 0.34810 0.34813 Eigenvalues --- 0.34813 0.34820 0.34951 0.38269 0.39496 Eigenvalues --- 0.41790 0.41790 0.43705 0.52049 0.90656 Eigenvalues --- 1.16903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.06999139D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05561 -0.05561 Iteration 1 RMS(Cart)= 0.00030267 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.02D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63054 0.00003 0.00009 -0.00011 -0.00002 2.63052 R2 2.62118 0.00016 0.00020 0.00007 0.00027 2.62145 R3 2.04678 0.00004 0.00003 0.00007 0.00010 2.04688 R4 2.63054 0.00003 0.00009 -0.00011 -0.00002 2.63052 R5 2.04675 0.00002 0.00003 -0.00000 0.00003 2.04678 R6 2.62118 0.00016 0.00020 0.00007 0.00027 2.62145 R7 2.04678 0.00004 0.00003 0.00007 0.00010 2.04688 R8 2.65097 0.00019 -0.00001 0.00042 0.00040 2.65137 R9 2.04549 -0.00001 0.00002 -0.00008 -0.00006 2.04543 R10 2.65097 0.00019 -0.00001 0.00042 0.00040 2.65137 R11 2.69418 0.00004 -0.00026 0.00021 -0.00004 2.69414 R12 2.04549 -0.00001 0.00002 -0.00008 -0.00006 2.04543 R13 2.18901 0.00081 0.00020 0.00055 0.00074 2.18975 R14 2.29389 -0.00024 -0.00002 -0.00032 -0.00034 2.29355 A1 2.10042 -0.00000 0.00002 -0.00005 -0.00004 2.10038 A2 2.09634 -0.00001 -0.00001 0.00001 -0.00000 2.09633 A3 2.08643 0.00001 -0.00001 0.00004 0.00004 2.08647 A4 2.09246 0.00003 -0.00006 0.00015 0.00009 2.09255 A5 2.09536 -0.00002 0.00003 -0.00008 -0.00005 2.09532 A6 2.09536 -0.00002 0.00003 -0.00008 -0.00005 2.09532 A7 2.10042 -0.00000 0.00002 -0.00005 -0.00004 2.10038 A8 2.09634 -0.00001 -0.00001 0.00001 -0.00000 2.09633 A9 2.08643 0.00001 -0.00001 0.00004 0.00004 2.08647 A10 2.09363 0.00004 -0.00001 0.00020 0.00019 2.09383 A11 2.10376 -0.00006 0.00001 -0.00036 -0.00035 2.10341 A12 2.08580 0.00001 -0.00001 0.00016 0.00015 2.08595 A13 2.08581 -0.00011 0.00004 -0.00045 -0.00041 2.08539 A14 2.09869 0.00006 -0.00002 0.00022 0.00021 2.09890 A15 2.09869 0.00006 -0.00002 0.00022 0.00021 2.09890 A16 2.09363 0.00004 -0.00001 0.00020 0.00019 2.09383 A17 2.10376 -0.00006 0.00001 -0.00036 -0.00035 2.10341 A18 2.08580 0.00001 -0.00001 0.00016 0.00015 2.08595 A19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.001287 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-5.349947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071550 -0.012373 -0.000000 2 6 0 -0.324119 -1.346965 -0.000000 3 6 0 0.635697 -2.355153 0.000000 4 6 0 1.985986 -2.037230 0.000000 5 6 0 2.389603 -0.693494 0.000000 6 6 0 1.418547 0.319218 -0.000000 7 1 0 1.729348 1.356031 -0.000000 8 6 0 3.775660 -0.359727 0.000000 9 7 0 4.902226 -0.088447 0.000000 10 8 0 6.082190 0.195691 0.000000 11 1 0 2.734686 -2.818912 0.000000 12 1 0 0.331746 -3.394791 0.000000 13 1 0 -1.377128 -1.600533 -0.000000 14 1 0 -0.672337 0.774943 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392009 0.000000 3 C 2.409746 1.392009 0.000000 4 C 2.786595 2.411027 1.387211 0.000000 5 C 2.416050 2.791293 2.416050 1.403045 0.000000 6 C 1.387211 2.411027 2.786595 2.423805 1.403045 7 H 2.149611 3.394542 3.868973 3.402952 2.153250 8 C 3.720362 4.216970 3.720362 2.452947 1.425677 9 N 4.831275 5.375737 4.831275 3.507450 2.584445 10 O 6.014240 6.589430 6.014240 4.665279 3.798137 11 H 3.868973 3.394542 2.149611 1.082395 2.153250 12 H 3.392411 2.150291 1.083160 2.139973 3.395848 13 H 2.149632 1.083109 2.149632 3.391348 3.874401 14 H 1.083160 2.150291 3.392411 3.869754 3.395848 6 7 8 9 10 6 C 0.000000 7 H 1.082395 0.000000 8 C 2.452947 2.670434 0.000000 9 N 3.507450 3.486211 1.158767 0.000000 10 O 4.665279 4.504844 2.372460 1.213693 0.000000 11 H 3.402952 4.294282 2.670434 3.486211 4.504844 12 H 3.869754 4.952131 4.590442 5.641028 6.779319 13 H 3.391348 4.288527 5.300078 6.458846 7.672539 14 H 2.139973 2.470983 4.590442 5.641028 6.779319 11 12 13 14 11 H 0.000000 12 H 2.470983 0.000000 13 H 4.288527 2.477825 0.000000 14 H 4.952131 4.288924 2.477825 0.000000 Stoichiometry C7H5NO Framework group C2V[C2(HCCCNO),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.204873 -2.049078 2 6 0 0.000000 0.000000 -2.746194 3 6 0 -0.000000 -1.204873 -2.049078 4 6 0 0.000000 -1.211903 -0.661885 5 6 0 -0.000000 -0.000000 0.045099 6 6 0 0.000000 1.211903 -0.661885 7 1 0 0.000000 2.147141 -0.116991 8 6 0 -0.000000 -0.000000 1.470776 9 7 0 -0.000000 -0.000000 2.629544 10 8 0 -0.000000 -0.000000 3.843236 11 1 0 -0.000000 -2.147141 -0.116991 12 1 0 0.000000 -2.144462 -2.587973 13 1 0 0.000000 0.000000 -3.829302 14 1 0 0.000000 2.144462 -2.587973 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7006913 0.8588405 0.7463924 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 83 symmetry adapted cartesian basis functions of B2 symmetry. There are 117 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 79 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 368.7774750186 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 273 RedAO= T EigKep= 2.84D-06 NBF= 117 28 49 79 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 117 28 49 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127616/Gau-117107.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (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) = -399.760837766 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 -0.000009996 0.000027487 -0.000000000 2 6 -0.000019990 -0.000004814 0.000000000 3 6 0.000003612 -0.000029025 -0.000000000 4 6 -0.000003508 0.000010295 0.000000000 5 6 0.000038051 0.000009163 -0.000000000 6 6 0.000001563 -0.000010763 0.000000000 7 1 -0.000001110 0.000010320 -0.000000000 8 6 0.000062081 0.000014949 0.000000000 9 7 0.000001580 0.000000380 0.000000000 10 8 -0.000062921 -0.000015151 0.000000000 11 1 0.000003709 -0.000009695 -0.000000000 12 1 -0.000000289 -0.000001958 0.000000000 13 1 -0.000011633 -0.000002801 -0.000000000 14 1 -0.000001148 0.000001611 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062921 RMS 0.000017277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064719 RMS 0.000014291 Search for a local minimum. Step number 7 out of a maximum of 70 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 6 7 DE= -5.43D-07 DEPred=-5.35D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.34D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00237 0.00237 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04528 0.04528 0.15705 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21756 0.22000 Eigenvalues --- 0.22104 0.25000 0.33730 0.34775 0.34813 Eigenvalues --- 0.34813 0.34846 0.35050 0.38269 0.39970 Eigenvalues --- 0.41790 0.41790 0.42816 0.49303 0.88180 Eigenvalues --- 1.28573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.71978183D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06870 -0.06438 -0.00432 Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63052 0.00003 0.00001 0.00006 0.00006 2.63058 R2 2.62145 0.00002 0.00003 0.00002 0.00005 2.62150 R3 2.04688 0.00000 0.00001 -0.00000 0.00001 2.04688 R4 2.63052 0.00003 0.00001 0.00006 0.00006 2.63058 R5 2.04678 0.00001 0.00000 0.00003 0.00003 2.04681 R6 2.62145 0.00002 0.00003 0.00002 0.00005 2.62150 R7 2.04688 0.00000 0.00001 -0.00000 0.00001 2.04688 R8 2.65137 0.00002 0.00003 0.00001 0.00004 2.65141 R9 2.04543 0.00001 -0.00000 0.00003 0.00003 2.04546 R10 2.65137 0.00002 0.00003 0.00001 0.00004 2.65141 R11 2.69414 0.00000 -0.00002 0.00001 -0.00001 2.69413 R12 2.04543 0.00001 -0.00000 0.00003 0.00003 2.04546 R13 2.18975 -0.00006 0.00007 -0.00011 -0.00004 2.18971 R14 2.29355 -0.00006 -0.00003 -0.00005 -0.00007 2.29348 A1 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A2 2.09633 0.00000 -0.00000 0.00001 0.00001 2.09634 A3 2.08647 0.00000 0.00000 -0.00000 -0.00000 2.08647 A4 2.09255 -0.00001 0.00000 -0.00003 -0.00003 2.09253 A5 2.09532 0.00000 -0.00000 0.00001 0.00001 2.09533 A6 2.09532 0.00000 -0.00000 0.00001 0.00001 2.09533 A7 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A8 2.09633 0.00000 -0.00000 0.00001 0.00001 2.09634 A9 2.08647 0.00000 0.00000 -0.00000 -0.00000 2.08647 A10 2.09383 0.00001 0.00001 0.00004 0.00005 2.09388 A11 2.10341 -0.00001 -0.00002 -0.00003 -0.00006 2.10335 A12 2.08595 -0.00000 0.00001 -0.00000 0.00001 2.08595 A13 2.08539 -0.00001 -0.00003 -0.00004 -0.00006 2.08533 A14 2.09890 0.00001 0.00001 0.00002 0.00003 2.09893 A15 2.09890 0.00001 0.00001 0.00002 0.00003 2.09893 A16 2.09383 0.00001 0.00001 0.00004 0.00005 2.09388 A17 2.10341 -0.00001 -0.00002 -0.00003 -0.00006 2.10335 A18 2.08595 -0.00000 0.00001 -0.00000 0.00001 2.08595 A19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-9.511033D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3872 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.392 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,5) 1.403 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0824 -DE/DX = 0.0 ! ! R10 R(5,6) 1.403 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4257 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0824 -DE/DX = 0.0 ! ! R13 R(8,9) 1.1588 -DE/DX = -0.0001 ! ! R14 R(9,10) 1.2137 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.3432 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.111 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.5458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8943 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.0528 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.0528 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3432 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.111 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.5458 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9675 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5165 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.516 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4843 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.2579 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.2579 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9675 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.5165 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.516 -DE/DX = 0.0 ! ! A19 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(8,9,10,7,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! A22 L(8,9,10,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 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(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 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 0.071550 -0.012373 -0.000000 2 6 0 -0.324119 -1.346965 -0.000000 3 6 0 0.635697 -2.355153 0.000000 4 6 0 1.985986 -2.037230 0.000000 5 6 0 2.389603 -0.693494 -0.000000 6 6 0 1.418547 0.319218 -0.000000 7 1 0 1.729348 1.356031 -0.000000 8 6 0 3.775660 -0.359727 0.000000 9 7 0 4.902226 -0.088447 0.000000 10 8 0 6.082190 0.195691 0.000000 11 1 0 2.734686 -2.818912 0.000000 12 1 0 0.331746 -3.394791 0.000000 13 1 0 -1.377128 -1.600533 -0.000000 14 1 0 -0.672337 0.774943 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392009 0.000000 3 C 2.409746 1.392009 0.000000 4 C 2.786595 2.411027 1.387211 0.000000 5 C 2.416050 2.791293 2.416050 1.403045 0.000000 6 C 1.387211 2.411027 2.786595 2.423805 1.403045 7 H 2.149611 3.394542 3.868973 3.402952 2.153250 8 C 3.720362 4.216970 3.720362 2.452947 1.425677 9 N 4.831275 5.375737 4.831275 3.507450 2.584445 10 O 6.014240 6.589430 6.014240 4.665279 3.798137 11 H 3.868973 3.394542 2.149611 1.082395 2.153250 12 H 3.392411 2.150291 1.083160 2.139973 3.395848 13 H 2.149632 1.083109 2.149632 3.391348 3.874401 14 H 1.083160 2.150291 3.392411 3.869754 3.395848 6 7 8 9 10 6 C 0.000000 7 H 1.082395 0.000000 8 C 2.452947 2.670434 0.000000 9 N 3.507450 3.486211 1.158767 0.000000 10 O 4.665279 4.504844 2.372460 1.213693 0.000000 11 H 3.402952 4.294282 2.670434 3.486211 4.504844 12 H 3.869754 4.952131 4.590442 5.641028 6.779319 13 H 3.391348 4.288527 5.300078 6.458846 7.672539 14 H 2.139973 2.470983 4.590442 5.641028 6.779319 11 12 13 14 11 H 0.000000 12 H 2.470983 0.000000 13 H 4.288527 2.477825 0.000000 14 H 4.952131 4.288924 2.477825 0.000000 Stoichiometry C7H5NO Framework group C2V[C2(HCCCNO),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.204873 -2.049078 2 6 0 0.000000 0.000000 -2.746194 3 6 0 -0.000000 -1.204873 -2.049078 4 6 0 0.000000 -1.211903 -0.661885 5 6 0 -0.000000 -0.000000 0.045099 6 6 0 0.000000 1.211903 -0.661885 7 1 0 0.000000 2.147141 -0.116991 8 6 0 -0.000000 -0.000000 1.470776 9 7 0 -0.000000 -0.000000 2.629544 10 8 0 -0.000000 -0.000000 3.843236 11 1 0 -0.000000 -2.147141 -0.116991 12 1 0 0.000000 -2.144462 -2.587973 13 1 0 0.000000 0.000000 -3.829302 14 1 0 0.000000 2.144462 -2.587973 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7006913 0.8588405 0.7463924 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.15795 -14.46050 -10.23642 -10.23566 -10.20504 Alpha occ. eigenvalues -- -10.20502 -10.20056 -10.20006 -10.19973 -1.15134 Alpha occ. eigenvalues -- -0.92663 -0.88894 -0.79440 -0.77879 -0.66358 Alpha occ. eigenvalues -- -0.63813 -0.57586 -0.53189 -0.51096 -0.50073 Alpha occ. eigenvalues -- -0.49099 -0.47361 -0.46549 -0.45249 -0.40485 Alpha occ. eigenvalues -- -0.38913 -0.37786 -0.31801 -0.28537 -0.27016 Alpha occ. eigenvalues -- -0.24728 Alpha virt. eigenvalues -- -0.06384 -0.04014 -0.00996 0.01049 0.01161 Alpha virt. eigenvalues -- 0.01476 0.03273 0.03365 0.04746 0.04824 Alpha virt. eigenvalues -- 0.05867 0.06577 0.07418 0.07717 0.07746 Alpha virt. eigenvalues -- 0.08522 0.11723 0.12000 0.12690 0.12738 Alpha virt. eigenvalues -- 0.13125 0.13755 0.14026 0.14668 0.15858 Alpha virt. eigenvalues -- 0.16196 0.16254 0.17858 0.18437 0.18779 Alpha virt. eigenvalues -- 0.19343 0.19352 0.20455 0.21477 0.22074 Alpha virt. eigenvalues -- 0.22304 0.23197 0.23469 0.23640 0.25589 Alpha virt. eigenvalues -- 0.27242 0.27748 0.28955 0.29351 0.29502 Alpha virt. eigenvalues -- 0.30033 0.30304 0.31495 0.32126 0.35889 Alpha virt. eigenvalues -- 0.36393 0.44245 0.45108 0.47466 0.47925 Alpha virt. eigenvalues -- 0.49675 0.50081 0.50310 0.50891 0.51564 Alpha virt. eigenvalues -- 0.52557 0.54347 0.54667 0.56097 0.56511 Alpha virt. eigenvalues -- 0.58974 0.59141 0.59963 0.61879 0.62426 Alpha virt. eigenvalues -- 0.64717 0.64877 0.65871 0.67954 0.68357 Alpha virt. eigenvalues -- 0.68428 0.68955 0.72226 0.73717 0.74118 Alpha virt. eigenvalues -- 0.75963 0.77222 0.77286 0.78414 0.79319 Alpha virt. eigenvalues -- 0.79633 0.81973 0.82100 0.83262 0.84277 Alpha virt. eigenvalues -- 0.84328 0.87120 0.88571 0.90169 0.90314 Alpha virt. eigenvalues -- 0.99192 0.99710 1.03296 1.04515 1.07638 Alpha virt. eigenvalues -- 1.09022 1.09472 1.10007 1.12409 1.13080 Alpha virt. eigenvalues -- 1.14492 1.18373 1.20940 1.21091 1.21700 Alpha virt. eigenvalues -- 1.22513 1.25779 1.28459 1.30113 1.31558 Alpha virt. eigenvalues -- 1.31682 1.34500 1.34896 1.37039 1.38449 Alpha virt. eigenvalues -- 1.45836 1.48064 1.51394 1.52185 1.53673 Alpha virt. eigenvalues -- 1.56473 1.57105 1.58330 1.61961 1.64995 Alpha virt. eigenvalues -- 1.67009 1.67092 1.72552 1.74158 1.75831 Alpha virt. eigenvalues -- 1.76553 1.89423 1.92755 1.93563 1.97802 Alpha virt. eigenvalues -- 2.10617 2.16310 2.17984 2.21338 2.30165 Alpha virt. eigenvalues -- 2.30218 2.32920 2.36548 2.47605 2.55694 Alpha virt. eigenvalues -- 2.59942 2.62789 2.64076 2.65234 2.71836 Alpha virt. eigenvalues -- 2.72195 2.73872 2.75556 2.78622 2.81691 Alpha virt. eigenvalues -- 2.81804 2.84395 2.85528 2.88777 2.93434 Alpha virt. eigenvalues -- 2.93817 3.03078 3.03530 3.08950 3.09625 Alpha virt. eigenvalues -- 3.09629 3.13078 3.18875 3.19528 3.23994 Alpha virt. eigenvalues -- 3.24473 3.25101 3.26685 3.27366 3.27622 Alpha virt. eigenvalues -- 3.30973 3.33714 3.35543 3.39683 3.41112 Alpha virt. eigenvalues -- 3.44645 3.47807 3.49785 3.55125 3.55936 Alpha virt. eigenvalues -- 3.57418 3.57815 3.57924 3.59973 3.61291 Alpha virt. eigenvalues -- 3.62952 3.69720 3.72132 3.72747 3.72971 Alpha virt. eigenvalues -- 3.80377 3.84138 3.84215 3.89773 3.89900 Alpha virt. eigenvalues -- 3.93382 3.94190 3.95826 3.98291 3.98907 Alpha virt. eigenvalues -- 4.07761 4.15470 4.23488 4.50869 4.52239 Alpha virt. eigenvalues -- 4.61642 4.70491 4.72046 4.77307 4.78972 Alpha virt. eigenvalues -- 5.00759 5.03269 5.05228 5.26088 5.27073 Alpha virt. eigenvalues -- 5.39105 5.64386 6.36329 6.72755 6.72928 Alpha virt. eigenvalues -- 6.99217 7.00318 7.29408 23.65685 23.98693 Alpha virt. eigenvalues -- 23.99659 24.08208 24.09859 24.11185 24.39209 Alpha virt. eigenvalues -- 35.80922 50.08152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.561500 0.292931 0.249564 -0.097127 0.341982 -0.395048 2 C 0.292931 5.046309 0.292931 0.153450 -0.218020 0.153450 3 C 0.249564 0.292931 5.561500 -0.395048 0.341982 -0.097127 4 C -0.097127 0.153450 -0.395048 7.032566 -0.161842 -0.886070 5 C 0.341982 -0.218020 0.341982 -0.161842 6.064125 -0.161842 6 C -0.395048 0.153450 -0.097127 -0.886070 -0.161842 7.032566 7 H -0.055690 0.027726 -0.008667 0.016768 -0.084941 0.448920 8 C -0.104105 -0.040066 -0.104105 0.136162 -1.457523 0.136162 9 N -0.020728 0.007264 -0.020728 -0.003607 -0.013727 -0.003607 10 O -0.005016 0.001070 -0.005016 0.016432 -0.006643 0.016432 11 H -0.008667 0.027726 -0.055690 0.448920 -0.084941 0.016768 12 H 0.027730 -0.073387 0.423247 -0.044234 0.021320 -0.016101 13 H -0.071245 0.436177 -0.071245 0.024091 -0.001038 0.024091 14 H 0.423247 -0.073387 0.027730 -0.016101 0.021320 -0.044234 7 8 9 10 11 12 1 C -0.055690 -0.104105 -0.020728 -0.005016 -0.008667 0.027730 2 C 0.027726 -0.040066 0.007264 0.001070 0.027726 -0.073387 3 C -0.008667 -0.104105 -0.020728 -0.005016 -0.055690 0.423247 4 C 0.016768 0.136162 -0.003607 0.016432 0.448920 -0.044234 5 C -0.084941 -1.457523 -0.013727 -0.006643 -0.084941 0.021320 6 C 0.448920 0.136162 -0.003607 0.016432 0.016768 -0.016101 7 H 0.558974 0.000099 0.002836 -0.000549 -0.000419 0.000093 8 C 0.000099 8.189723 0.615999 -0.246640 0.000099 0.000927 9 N 0.002836 0.615999 5.757613 0.596967 0.002836 -0.000042 10 O -0.000549 -0.246640 0.596967 7.708946 -0.000549 -0.000001 11 H -0.000419 0.000099 0.002836 -0.000549 0.558974 -0.006121 12 H 0.000093 0.000927 -0.000042 -0.000001 -0.006121 0.578751 13 H -0.000376 -0.002207 0.000029 0.000000 -0.000376 -0.005636 14 H -0.006121 0.000927 -0.000042 -0.000001 0.000093 -0.000406 13 14 1 C -0.071245 0.423247 2 C 0.436177 -0.073387 3 C -0.071245 0.027730 4 C 0.024091 -0.016101 5 C -0.001038 0.021320 6 C 0.024091 -0.044234 7 H -0.000376 -0.006121 8 C -0.002207 0.000927 9 N 0.000029 -0.000042 10 O 0.000000 -0.000001 11 H -0.000376 0.000093 12 H -0.005636 -0.000406 13 H 0.580086 -0.005636 14 H -0.005636 0.578751 Mulliken charges: 1 1 C -0.139328 2 C -0.034173 3 C -0.139328 4 C -0.224360 5 C 1.399790 6 C -0.224360 7 H 0.101348 8 C -1.125451 9 N 0.078938 10 O -0.075432 11 H 0.101348 12 H 0.093861 13 H 0.093286 14 H 0.093861 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045467 2 C 0.059113 3 C -0.045467 4 C -0.123012 5 C 1.399790 6 C -0.123012 8 C -1.125451 9 N 0.078938 10 O -0.075432 Electronic spatial extent (au): = 1413.2774 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.6945 Tot= 4.6945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3190 YY= -45.2816 ZZ= -62.5609 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2652 YY= 8.7722 ZZ= -8.5070 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -77.7552 XYY= -0.0000 XXY= 0.0000 XXZ= 11.8297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4722 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.7423 YYYY= -278.7488 ZZZZ= -1696.3857 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -68.0114 XXZZ= -270.1558 YYZZ= -279.6597 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.687774750186D+02 E-N=-1.668568739393D+03 KE= 3.981672662019D+02 Symmetry A1 KE= 2.980666120344D+02 Symmetry A2 KE= 2.247982043585D+00 Symmetry B1 KE= 1.183650853086D+01 Symmetry B2 KE= 8.601616359301D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C7H5N1O1\BESSELMAN\05-A pr-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H5ON b enzonitrile oxide\\0,1\C,0.0715497961,-0.0123733853,0.\C,-0.3241193487 ,-1.3469652671,0.\C,0.6356972869,-2.3551525458,0.\C,1.9859857336,-2.03 72299304,0.\C,2.3896029727,-0.6934936705,0.\C,1.4185468699,0.319217570 2,0.\H,1.7293484626,1.3560308226,0.\C,3.7756604697,-0.3597273163,0.\N, 4.9022257075,-0.0884473925,0.\O,6.0821899771,0.1956911611,0.\H,2.73468 59415,-2.8189123141,0.\H,0.3317459594,-3.3947914474,0.\H,-1.3771284327 ,-1.6005326722,0.\H,-0.6723373059,0.7749432186,0.\\Version=ES64L-G16Re vC.01\State=1-A1\HF=-399.7608378\RMSD=6.172e-09\RMSF=1.728e-05\Dipole= -1.7956285,-0.4323922,0.\Quadrupole=-5.6206666,5.8178364,-0.1971698,-2 .9239713,0.,0.\PG=C02V [C2(H1C1C1C1N1O1),SGV(C4H4)]\\@ The archive entry for this job was punched. ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 13 minutes 18.0 seconds. Elapsed time: 0 days 0 hours 13 minutes 20.4 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 12:20:33 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/127616/Gau-117107.chk" ------------------------- C7H5ON benzonitrile oxide ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0715497961,-0.0123733853,0. C,0,-0.3241193487,-1.3469652671,0. C,0,0.6356972869,-2.3551525458,0. C,0,1.9859857336,-2.0372299304,0. C,0,2.3896029727,-0.6934936705,0. C,0,1.4185468699,0.3192175702,0. H,0,1.7293484626,1.3560308226,0. C,0,3.7756604697,-0.3597273163,0. N,0,4.9022257075,-0.0884473925,0. O,0,6.0821899771,0.1956911611,0. H,0,2.7346859415,-2.8189123141,0. H,0,0.3317459594,-3.3947914474,0. H,0,-1.3771284327,-1.6005326722,0. H,0,-0.6723373059,0.7749432186,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3872 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0832 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.392 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0831 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3872 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0832 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.403 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0824 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.403 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4257 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0824 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.1588 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.2137 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.3432 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.111 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 119.5458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.8943 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.0528 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.0528 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.3432 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.111 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.5458 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9675 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5165 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.516 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4843 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.2579 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.2579 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9675 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.5165 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.516 calculate D2E/DX2 analytically ! ! A19 L(5,8,9,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(8,9,10,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A21 L(5,8,9,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A22 L(8,9,10,7,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 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(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 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 0.071550 -0.012373 -0.000000 2 6 0 -0.324119 -1.346965 -0.000000 3 6 0 0.635697 -2.355153 0.000000 4 6 0 1.985986 -2.037230 0.000000 5 6 0 2.389603 -0.693494 -0.000000 6 6 0 1.418547 0.319218 -0.000000 7 1 0 1.729348 1.356031 -0.000000 8 6 0 3.775660 -0.359727 0.000000 9 7 0 4.902226 -0.088447 0.000000 10 8 0 6.082190 0.195691 0.000000 11 1 0 2.734686 -2.818912 0.000000 12 1 0 0.331746 -3.394791 0.000000 13 1 0 -1.377128 -1.600533 -0.000000 14 1 0 -0.672337 0.774943 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392009 0.000000 3 C 2.409746 1.392009 0.000000 4 C 2.786595 2.411027 1.387211 0.000000 5 C 2.416050 2.791293 2.416050 1.403045 0.000000 6 C 1.387211 2.411027 2.786595 2.423805 1.403045 7 H 2.149611 3.394542 3.868973 3.402952 2.153250 8 C 3.720362 4.216970 3.720362 2.452947 1.425677 9 N 4.831275 5.375737 4.831275 3.507450 2.584445 10 O 6.014240 6.589430 6.014240 4.665279 3.798137 11 H 3.868973 3.394542 2.149611 1.082395 2.153250 12 H 3.392411 2.150291 1.083160 2.139973 3.395848 13 H 2.149632 1.083109 2.149632 3.391348 3.874401 14 H 1.083160 2.150291 3.392411 3.869754 3.395848 6 7 8 9 10 6 C 0.000000 7 H 1.082395 0.000000 8 C 2.452947 2.670434 0.000000 9 N 3.507450 3.486211 1.158767 0.000000 10 O 4.665279 4.504844 2.372460 1.213693 0.000000 11 H 3.402952 4.294282 2.670434 3.486211 4.504844 12 H 3.869754 4.952131 4.590442 5.641028 6.779319 13 H 3.391348 4.288527 5.300078 6.458846 7.672539 14 H 2.139973 2.470983 4.590442 5.641028 6.779319 11 12 13 14 11 H 0.000000 12 H 2.470983 0.000000 13 H 4.288527 2.477825 0.000000 14 H 4.952131 4.288924 2.477825 0.000000 Stoichiometry C7H5NO Framework group C2V[C2(HCCCNO),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.204873 -2.049078 2 6 0 -0.000000 0.000000 -2.746194 3 6 0 -0.000000 -1.204873 -2.049078 4 6 0 0.000000 -1.211903 -0.661885 5 6 0 0.000000 -0.000000 0.045099 6 6 0 0.000000 1.211903 -0.661885 7 1 0 0.000000 2.147141 -0.116991 8 6 0 0.000000 -0.000000 1.470776 9 7 0 0.000000 -0.000000 2.629544 10 8 0 0.000000 -0.000000 3.843236 11 1 0 -0.000000 -2.147141 -0.116991 12 1 0 0.000000 -2.144462 -2.587973 13 1 0 -0.000000 0.000000 -3.829302 14 1 0 0.000000 2.144462 -2.587973 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7006913 0.8588405 0.7463924 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 83 symmetry adapted cartesian basis functions of B2 symmetry. There are 117 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 79 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 368.7774750186 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 273 RedAO= T EigKep= 2.84D-06 NBF= 117 28 49 79 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 117 28 49 79 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127616/Gau-117107.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (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) = -399.760837766 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 273 NBasis= 273 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 273 NOA= 31 NOB= 31 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.19463524D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 2.93D+02 1.35D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 1.53D+02 3.28D+00. 33 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 4.82D+00 3.41D-01. 33 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 7.30D-02 6.25D-02. 33 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 3.83D-04 3.27D-03. 32 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 8.92D-07 1.20D-04. 19 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-09 6.61D-06. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 3.20D-12 2.46D-07. 1 vectors produced by pass 8 Test12= 2.27D-14 3.03D-09 XBig12= 6.09D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 220 with 33 vectors. Isotropic polarizability for W= 0.000000 100.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.15795 -14.46050 -10.23642 -10.23566 -10.20504 Alpha occ. eigenvalues -- -10.20502 -10.20056 -10.20006 -10.19973 -1.15134 Alpha occ. eigenvalues -- -0.92663 -0.88894 -0.79440 -0.77879 -0.66358 Alpha occ. eigenvalues -- -0.63813 -0.57586 -0.53189 -0.51096 -0.50073 Alpha occ. eigenvalues -- -0.49099 -0.47361 -0.46549 -0.45249 -0.40485 Alpha occ. eigenvalues -- -0.38913 -0.37786 -0.31801 -0.28537 -0.27016 Alpha occ. eigenvalues -- -0.24728 Alpha virt. eigenvalues -- -0.06384 -0.04014 -0.00996 0.01049 0.01161 Alpha virt. eigenvalues -- 0.01476 0.03273 0.03365 0.04746 0.04824 Alpha virt. eigenvalues -- 0.05867 0.06577 0.07418 0.07717 0.07746 Alpha virt. eigenvalues -- 0.08522 0.11723 0.12000 0.12690 0.12738 Alpha virt. eigenvalues -- 0.13125 0.13755 0.14026 0.14668 0.15858 Alpha virt. eigenvalues -- 0.16196 0.16254 0.17858 0.18437 0.18779 Alpha virt. eigenvalues -- 0.19343 0.19352 0.20455 0.21477 0.22074 Alpha virt. eigenvalues -- 0.22304 0.23197 0.23469 0.23640 0.25589 Alpha virt. eigenvalues -- 0.27242 0.27748 0.28955 0.29351 0.29502 Alpha virt. eigenvalues -- 0.30033 0.30304 0.31495 0.32126 0.35889 Alpha virt. eigenvalues -- 0.36393 0.44245 0.45108 0.47466 0.47925 Alpha virt. eigenvalues -- 0.49675 0.50081 0.50310 0.50891 0.51564 Alpha virt. eigenvalues -- 0.52557 0.54347 0.54667 0.56097 0.56511 Alpha virt. eigenvalues -- 0.58974 0.59141 0.59963 0.61879 0.62426 Alpha virt. eigenvalues -- 0.64717 0.64877 0.65871 0.67954 0.68357 Alpha virt. eigenvalues -- 0.68428 0.68955 0.72226 0.73717 0.74118 Alpha virt. eigenvalues -- 0.75963 0.77222 0.77286 0.78414 0.79319 Alpha virt. eigenvalues -- 0.79633 0.81973 0.82100 0.83262 0.84277 Alpha virt. eigenvalues -- 0.84328 0.87120 0.88571 0.90169 0.90314 Alpha virt. eigenvalues -- 0.99192 0.99710 1.03296 1.04515 1.07638 Alpha virt. eigenvalues -- 1.09022 1.09472 1.10007 1.12409 1.13080 Alpha virt. eigenvalues -- 1.14492 1.18373 1.20940 1.21091 1.21700 Alpha virt. eigenvalues -- 1.22513 1.25779 1.28459 1.30113 1.31558 Alpha virt. eigenvalues -- 1.31682 1.34500 1.34896 1.37039 1.38449 Alpha virt. eigenvalues -- 1.45836 1.48064 1.51394 1.52184 1.53673 Alpha virt. eigenvalues -- 1.56473 1.57105 1.58330 1.61961 1.64995 Alpha virt. eigenvalues -- 1.67009 1.67092 1.72552 1.74158 1.75831 Alpha virt. eigenvalues -- 1.76553 1.89423 1.92755 1.93563 1.97802 Alpha virt. eigenvalues -- 2.10617 2.16310 2.17984 2.21338 2.30165 Alpha virt. eigenvalues -- 2.30218 2.32920 2.36548 2.47605 2.55694 Alpha virt. eigenvalues -- 2.59942 2.62789 2.64076 2.65234 2.71836 Alpha virt. eigenvalues -- 2.72195 2.73872 2.75556 2.78622 2.81691 Alpha virt. eigenvalues -- 2.81804 2.84395 2.85528 2.88777 2.93434 Alpha virt. eigenvalues -- 2.93817 3.03078 3.03530 3.08950 3.09625 Alpha virt. eigenvalues -- 3.09629 3.13078 3.18875 3.19528 3.23994 Alpha virt. eigenvalues -- 3.24473 3.25101 3.26685 3.27366 3.27622 Alpha virt. eigenvalues -- 3.30973 3.33714 3.35543 3.39683 3.41112 Alpha virt. eigenvalues -- 3.44645 3.47807 3.49785 3.55125 3.55936 Alpha virt. eigenvalues -- 3.57418 3.57815 3.57924 3.59973 3.61291 Alpha virt. eigenvalues -- 3.62952 3.69720 3.72132 3.72747 3.72971 Alpha virt. eigenvalues -- 3.80377 3.84138 3.84215 3.89773 3.89900 Alpha virt. eigenvalues -- 3.93382 3.94190 3.95826 3.98291 3.98907 Alpha virt. eigenvalues -- 4.07761 4.15470 4.23488 4.50869 4.52239 Alpha virt. eigenvalues -- 4.61642 4.70491 4.72046 4.77307 4.78972 Alpha virt. eigenvalues -- 5.00759 5.03269 5.05228 5.26088 5.27073 Alpha virt. eigenvalues -- 5.39105 5.64386 6.36329 6.72755 6.72928 Alpha virt. eigenvalues -- 6.99217 7.00318 7.29408 23.65684 23.98693 Alpha virt. eigenvalues -- 23.99659 24.08208 24.09859 24.11185 24.39209 Alpha virt. eigenvalues -- 35.80922 50.08152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.561501 0.292931 0.249564 -0.097127 0.341982 -0.395048 2 C 0.292931 5.046310 0.292931 0.153450 -0.218020 0.153450 3 C 0.249564 0.292931 5.561501 -0.395048 0.341982 -0.097127 4 C -0.097127 0.153450 -0.395048 7.032566 -0.161842 -0.886070 5 C 0.341982 -0.218020 0.341982 -0.161842 6.064124 -0.161842 6 C -0.395048 0.153450 -0.097127 -0.886070 -0.161842 7.032566 7 H -0.055690 0.027726 -0.008667 0.016768 -0.084941 0.448920 8 C -0.104105 -0.040066 -0.104105 0.136162 -1.457522 0.136162 9 N -0.020728 0.007264 -0.020728 -0.003607 -0.013727 -0.003607 10 O -0.005016 0.001070 -0.005016 0.016432 -0.006643 0.016432 11 H -0.008667 0.027726 -0.055690 0.448920 -0.084941 0.016768 12 H 0.027730 -0.073387 0.423247 -0.044234 0.021320 -0.016101 13 H -0.071245 0.436177 -0.071245 0.024091 -0.001038 0.024091 14 H 0.423247 -0.073387 0.027730 -0.016101 0.021320 -0.044234 7 8 9 10 11 12 1 C -0.055690 -0.104105 -0.020728 -0.005016 -0.008667 0.027730 2 C 0.027726 -0.040066 0.007264 0.001070 0.027726 -0.073387 3 C -0.008667 -0.104105 -0.020728 -0.005016 -0.055690 0.423247 4 C 0.016768 0.136162 -0.003607 0.016432 0.448920 -0.044234 5 C -0.084941 -1.457522 -0.013727 -0.006643 -0.084941 0.021320 6 C 0.448920 0.136162 -0.003607 0.016432 0.016768 -0.016101 7 H 0.558974 0.000099 0.002836 -0.000549 -0.000419 0.000093 8 C 0.000099 8.189720 0.615999 -0.246640 0.000099 0.000927 9 N 0.002836 0.615999 5.757614 0.596966 0.002836 -0.000042 10 O -0.000549 -0.246640 0.596966 7.708947 -0.000549 -0.000001 11 H -0.000419 0.000099 0.002836 -0.000549 0.558974 -0.006121 12 H 0.000093 0.000927 -0.000042 -0.000001 -0.006121 0.578751 13 H -0.000376 -0.002207 0.000029 0.000000 -0.000376 -0.005636 14 H -0.006121 0.000927 -0.000042 -0.000001 0.000093 -0.000406 13 14 1 C -0.071245 0.423247 2 C 0.436177 -0.073387 3 C -0.071245 0.027730 4 C 0.024091 -0.016101 5 C -0.001038 0.021320 6 C 0.024091 -0.044234 7 H -0.000376 -0.006121 8 C -0.002207 0.000927 9 N 0.000029 -0.000042 10 O 0.000000 -0.000001 11 H -0.000376 0.000093 12 H -0.005636 -0.000406 13 H 0.580086 -0.005636 14 H -0.005636 0.578751 Mulliken charges: 1 1 C -0.139328 2 C -0.034174 3 C -0.139328 4 C -0.224359 5 C 1.399791 6 C -0.224359 7 H 0.101348 8 C -1.125450 9 N 0.078937 10 O -0.075433 11 H 0.101348 12 H 0.093861 13 H 0.093286 14 H 0.093861 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045468 2 C 0.059113 3 C -0.045468 4 C -0.123011 5 C 1.399791 6 C -0.123011 8 C -1.125450 9 N 0.078937 10 O -0.075433 APT charges: 1 1 C -0.024277 2 C -0.046503 3 C -0.024277 4 C -0.067716 5 C 0.242785 6 C -0.067716 7 H 0.055120 8 C -0.324231 9 N 1.103354 10 O -1.019482 11 H 0.055120 12 H 0.038066 13 H 0.041692 14 H 0.038066 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013789 2 C -0.004811 3 C 0.013789 4 C -0.012596 5 C 0.242785 6 C -0.012596 8 C -0.324231 9 N 1.103354 10 O -1.019482 Electronic spatial extent (au): = 1413.2774 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.6945 Tot= 4.6945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3190 YY= -45.2816 ZZ= -62.5609 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2652 YY= 8.7723 ZZ= -8.5071 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -77.7553 XYY= -0.0000 XXY= -0.0000 XXZ= 11.8297 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.4722 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.7423 YYYY= -278.7488 ZZZZ= -1696.3865 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -68.0114 XXZZ= -270.1558 YYZZ= -279.6597 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.687774750186D+02 E-N=-1.668568741483D+03 KE= 3.981672683957D+02 Symmetry A1 KE= 2.980666126334D+02 Symmetry A2 KE= 2.247982106242D+00 Symmetry B1 KE= 1.183650922023D+01 Symmetry B2 KE= 8.601616443575D+01 Exact polarizability: 49.716 0.000 86.101 -0.000 0.000 164.266 Approx polarizability: 76.204 0.000 143.360 -0.000 -0.000 290.878 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 --- -8.0457 -2.6747 -2.6458 -0.0011 -0.0009 0.0005 Low frequencies --- 68.7791 86.2393 273.2884 Diagonal vibrational polarizability: 7.3559934 5.1987245 11.4017255 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 B2 B1 B1 Frequencies -- 68.7782 86.2386 273.2884 Red. masses -- 6.8778 6.7023 5.7893 Frc consts -- 0.0192 0.0294 0.2548 IR Inten -- 0.8156 0.5183 0.6289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.16 0.11 -0.00 0.00 -0.04 -0.00 -0.00 2 6 0.00 0.15 0.00 0.27 0.00 -0.00 0.25 -0.00 -0.00 3 6 -0.00 0.06 -0.16 0.11 0.00 -0.00 -0.04 -0.00 0.00 4 6 0.00 -0.13 -0.16 -0.18 -0.00 -0.00 -0.24 0.00 0.00 5 6 0.00 -0.22 -0.00 -0.28 -0.00 0.00 -0.09 0.00 0.00 6 6 -0.00 -0.13 0.16 -0.18 -0.00 0.00 -0.24 0.00 -0.00 7 1 -0.00 -0.20 0.28 -0.28 -0.00 0.00 -0.33 0.00 -0.00 8 6 0.00 -0.35 0.00 -0.35 -0.00 -0.00 0.41 0.00 0.00 9 7 0.00 0.04 0.00 0.00 -0.00 -0.00 0.18 -0.00 0.00 10 8 -0.00 0.38 0.00 0.34 0.00 -0.00 -0.15 -0.00 -0.00 11 1 0.00 -0.20 -0.28 -0.28 -0.00 -0.00 -0.33 0.00 0.00 12 1 -0.00 0.13 -0.28 0.22 0.00 -0.00 -0.02 -0.00 0.00 13 1 0.00 0.29 0.00 0.52 0.00 0.00 0.60 -0.00 -0.00 14 1 0.00 0.13 0.28 0.22 0.00 0.00 -0.02 -0.00 -0.00 4 5 6 A1 A2 B2 Frequencies -- 407.5279 409.9218 411.9918 Red. masses -- 8.7871 2.8767 7.2594 Frc consts -- 0.8598 0.2848 0.7260 IR Inten -- 0.7002 0.0000 0.0526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 -0.22 0.21 -0.00 -0.00 0.00 0.01 0.11 2 6 0.00 0.00 -0.35 0.00 -0.00 -0.00 0.00 0.09 0.00 3 6 0.00 0.08 -0.22 -0.21 0.00 0.00 -0.00 0.01 -0.11 4 6 -0.00 0.10 -0.17 0.20 0.00 0.00 0.00 -0.22 -0.08 5 6 0.00 -0.00 0.08 0.00 0.00 0.00 0.00 -0.23 -0.00 6 6 0.00 -0.10 -0.17 -0.20 0.00 -0.00 -0.00 -0.22 0.08 7 1 0.00 -0.00 -0.32 -0.46 0.00 -0.00 -0.00 -0.30 0.22 8 6 -0.00 0.00 0.28 -0.00 -0.00 0.00 -0.00 0.42 -0.00 9 7 0.00 0.00 0.33 0.00 -0.00 0.00 -0.00 0.36 -0.00 10 8 -0.00 -0.00 0.37 0.00 0.00 0.00 0.00 -0.19 -0.00 11 1 -0.00 0.00 -0.32 0.46 0.00 0.00 0.00 -0.30 -0.22 12 1 0.00 0.02 -0.11 -0.45 -0.00 0.00 -0.00 0.09 -0.26 13 1 -0.00 0.00 -0.35 0.00 -0.00 -0.00 0.00 0.19 0.00 14 1 -0.00 -0.02 -0.11 0.45 -0.00 -0.00 0.00 0.09 0.26 7 8 9 B1 B1 B2 Frequencies -- 482.7972 511.7327 527.5438 Red. masses -- 6.9716 4.2109 11.8391 Frc consts -- 0.9574 0.6497 1.9413 IR Inten -- 5.8109 3.3956 3.2346 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 -0.12 0.00 0.00 -0.00 -0.05 -0.00 2 6 -0.18 0.00 0.00 0.17 0.00 0.00 0.00 -0.07 0.00 3 6 0.12 -0.00 -0.00 -0.12 -0.00 0.00 -0.00 -0.05 0.00 4 6 0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 0.13 -0.02 5 6 -0.28 -0.00 -0.00 0.31 0.00 -0.00 0.00 0.10 -0.00 6 6 0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 0.13 0.02 7 1 0.24 -0.00 -0.00 -0.34 0.00 0.00 -0.00 0.19 -0.07 8 6 -0.19 -0.00 -0.00 -0.27 0.00 -0.00 -0.00 -0.57 -0.00 9 7 0.50 0.00 -0.00 0.21 -0.00 -0.00 0.00 0.65 0.00 10 8 -0.23 -0.00 -0.00 -0.08 0.00 -0.00 0.00 -0.28 0.00 11 1 0.24 0.00 0.00 -0.34 -0.00 -0.00 -0.00 0.19 0.07 12 1 0.38 -0.00 -0.00 -0.47 0.00 0.00 -0.00 -0.10 0.09 13 1 -0.34 0.00 -0.00 0.23 -0.00 0.00 0.00 -0.05 0.00 14 1 0.38 0.00 -0.00 -0.47 -0.00 0.00 -0.00 -0.10 -0.09 10 11 12 B2 B1 A1 Frequencies -- 637.0222 700.7412 733.2708 Red. masses -- 6.5592 1.9589 6.3927 Frc consts -- 1.5682 0.5667 2.0252 IR Inten -- 0.0003 33.1622 22.1672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.24 0.27 -0.15 0.00 -0.00 0.00 0.27 -0.10 2 6 -0.00 -0.14 -0.00 0.09 0.00 0.00 0.00 -0.00 0.28 3 6 0.00 -0.24 -0.27 -0.15 -0.00 -0.00 0.00 -0.27 -0.10 4 6 0.00 0.19 -0.24 0.09 -0.00 -0.00 0.00 -0.25 -0.10 5 6 -0.00 0.13 0.00 -0.11 0.00 -0.00 -0.00 0.00 -0.23 6 6 0.00 0.19 0.24 0.09 0.00 -0.00 0.00 0.25 -0.10 7 1 -0.00 0.26 0.11 0.52 -0.00 -0.00 -0.00 0.14 0.10 8 6 0.00 0.13 -0.00 -0.01 0.00 0.00 0.00 0.00 0.03 9 7 -0.00 -0.04 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.10 10 8 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.18 11 1 0.00 0.26 -0.11 0.52 0.00 0.00 -0.00 -0.14 0.10 12 1 0.00 -0.32 -0.14 0.10 -0.00 -0.00 -0.00 -0.08 -0.43 13 1 -0.00 0.30 -0.00 0.59 -0.00 0.00 -0.00 0.00 0.27 14 1 -0.00 -0.32 0.14 0.10 0.00 -0.00 -0.00 0.08 -0.43 13 14 15 B1 A2 B1 Frequencies -- 765.3520 850.3553 932.0884 Red. masses -- 1.6798 1.2482 1.3993 Frc consts -- 0.5797 0.5318 0.7163 IR Inten -- 50.1542 0.0000 3.5732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.07 -0.00 0.00 -0.01 0.00 -0.00 2 6 -0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.10 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.07 -0.00 -0.00 -0.01 -0.00 -0.00 4 6 -0.09 -0.00 -0.00 0.08 0.00 -0.00 0.10 -0.00 0.00 5 6 0.17 0.00 -0.00 0.00 0.00 0.00 -0.07 0.00 0.00 6 6 -0.09 0.00 -0.00 -0.08 -0.00 0.00 0.10 0.00 0.00 7 1 0.12 0.00 0.00 0.52 -0.00 -0.00 -0.56 0.00 0.00 8 6 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.12 -0.00 0.00 -0.52 -0.00 -0.00 -0.56 -0.00 0.00 12 1 0.57 -0.00 -0.00 -0.46 0.00 0.00 0.05 -0.00 -0.00 13 1 0.52 0.00 0.00 0.00 -0.00 0.00 0.57 -0.00 -0.00 14 1 0.57 0.00 -0.00 0.46 0.00 -0.00 0.05 0.00 0.00 16 17 18 A2 B1 A1 Frequencies -- 980.5489 1001.7293 1016.7100 Red. masses -- 1.3723 1.3038 6.2244 Frc consts -- 0.7774 0.7708 3.7909 IR Inten -- 0.0000 0.0616 0.5616 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 0.08 -0.00 0.00 -0.00 -0.00 -0.01 2 6 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 -0.00 0.41 3 6 -0.10 -0.00 0.00 0.08 0.00 -0.00 -0.00 0.00 -0.01 4 6 0.09 0.00 -0.00 -0.04 0.00 -0.00 0.00 0.34 -0.20 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 6 6 -0.09 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 -0.34 -0.20 7 1 0.45 -0.00 -0.00 0.25 -0.00 -0.00 -0.00 -0.36 -0.19 8 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 9 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 10 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 11 1 -0.45 -0.00 -0.00 0.25 0.00 -0.00 -0.00 0.36 -0.19 12 1 0.53 -0.00 -0.00 -0.51 0.00 -0.00 0.00 0.04 -0.04 13 1 -0.00 0.00 0.00 0.57 -0.00 0.00 -0.00 0.00 0.43 14 1 -0.53 -0.00 0.00 -0.51 -0.00 0.00 0.00 -0.04 -0.04 19 20 21 A1 B2 A1 Frequencies -- 1046.2297 1102.5346 1118.2011 Red. masses -- 2.4864 1.6115 3.9848 Frc consts -- 1.6035 1.1542 2.9356 IR Inten -- 11.8660 4.8962 99.5410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 -0.04 -0.00 -0.06 0.06 0.00 0.07 -0.11 2 6 -0.00 -0.00 -0.11 0.00 0.10 0.00 0.00 -0.00 0.09 3 6 0.00 -0.22 -0.04 0.00 -0.06 -0.06 -0.00 -0.07 -0.11 4 6 -0.00 0.10 0.04 -0.00 -0.05 0.10 -0.00 -0.03 -0.01 5 6 0.00 -0.00 0.06 0.00 0.07 0.00 0.00 -0.00 0.39 6 6 -0.00 -0.10 0.04 0.00 -0.05 -0.10 -0.00 0.03 -0.01 7 1 0.00 -0.27 0.33 -0.00 0.15 -0.46 0.00 0.27 -0.39 8 6 -0.00 -0.00 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.13 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 10 8 0.00 -0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.21 11 1 0.00 0.27 0.33 0.00 0.15 0.46 0.00 -0.27 -0.39 12 1 -0.00 -0.41 0.28 -0.00 0.06 -0.28 -0.00 0.07 -0.38 13 1 0.00 -0.00 -0.12 -0.00 0.57 0.00 -0.00 -0.00 0.09 14 1 -0.00 0.41 0.28 0.00 0.06 0.28 -0.00 -0.07 -0.38 22 23 24 B2 A1 B2 Frequencies -- 1186.9862 1205.3146 1306.3730 Red. masses -- 1.1370 1.1494 4.5355 Frc consts -- 0.9438 0.9838 4.5605 IR Inten -- 0.0308 0.8364 0.6053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 -0.00 0.03 0.05 0.00 -0.11 -0.16 2 6 -0.00 0.07 -0.00 0.00 0.00 0.01 -0.00 0.16 -0.00 3 6 0.00 -0.03 0.05 0.00 -0.03 0.05 0.00 -0.11 0.16 4 6 -0.00 -0.01 -0.01 -0.00 -0.02 -0.05 0.00 -0.13 -0.14 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.37 -0.00 6 6 0.00 -0.01 0.01 0.00 0.02 -0.05 -0.00 -0.13 0.14 7 1 0.00 -0.09 0.15 -0.00 0.24 -0.43 0.00 -0.21 0.27 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.00 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 8 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 11 1 0.00 -0.09 -0.15 0.00 -0.24 -0.43 0.00 -0.21 -0.27 12 1 -0.00 -0.25 0.42 -0.00 -0.25 0.43 0.00 0.19 -0.38 13 1 0.00 0.67 -0.00 -0.00 0.00 0.01 -0.00 -0.28 -0.00 14 1 -0.00 -0.25 -0.42 0.00 0.25 0.43 0.00 0.19 0.38 25 26 27 B2 A1 B2 Frequencies -- 1359.5455 1409.1851 1478.1870 Red. masses -- 1.4764 6.0648 2.1406 Frc consts -- 1.6078 7.0958 2.7558 IR Inten -- 0.3444 316.2097 4.7730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 0.00 0.08 -0.03 -0.00 -0.02 -0.16 2 6 0.00 -0.11 -0.00 -0.00 0.00 -0.03 -0.00 -0.10 0.00 3 6 0.00 0.00 -0.03 -0.00 -0.08 -0.03 -0.00 -0.02 0.16 4 6 -0.00 0.03 0.11 0.00 0.07 0.10 0.00 0.06 -0.09 5 6 -0.00 0.06 0.00 0.00 0.00 0.22 0.00 -0.15 0.00 6 6 -0.00 0.03 -0.11 0.00 -0.07 0.10 0.00 0.06 0.09 7 1 0.00 -0.32 0.49 -0.00 0.20 -0.35 0.00 0.18 -0.08 8 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.35 0.00 0.02 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.27 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.00 0.00 0.34 -0.00 -0.00 -0.00 11 1 0.00 -0.32 -0.49 0.00 -0.20 -0.35 -0.00 0.18 0.08 12 1 -0.00 0.12 -0.25 -0.00 0.10 -0.36 0.00 0.30 -0.36 13 1 0.00 0.34 -0.00 0.00 0.00 -0.04 0.00 0.61 0.00 14 1 0.00 0.12 0.25 -0.00 -0.10 -0.36 -0.00 0.30 0.36 28 29 30 A1 B2 A1 Frequencies -- 1530.8886 1607.4543 1635.4208 Red. masses -- 2.3443 4.9101 5.2493 Frc consts -- 3.2370 7.4750 8.2719 IR Inten -- 0.5673 1.9790 1.2110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 -0.11 0.00 -0.20 -0.05 0.00 -0.07 -0.27 2 6 -0.00 0.00 0.10 -0.00 0.37 0.00 -0.00 -0.00 0.14 3 6 0.00 0.10 -0.11 0.00 -0.20 0.05 0.00 0.07 -0.27 4 6 0.00 -0.09 -0.07 -0.00 0.17 0.11 -0.00 0.07 0.28 5 6 0.00 0.00 0.17 -0.00 -0.24 -0.00 -0.00 0.00 -0.19 6 6 -0.00 0.09 -0.07 -0.00 0.17 -0.11 -0.00 -0.07 0.28 7 1 0.00 -0.18 0.42 0.00 -0.07 0.31 -0.00 0.27 -0.29 8 6 -0.00 -0.00 -0.06 0.00 0.01 -0.00 -0.00 0.00 0.03 9 7 0.00 0.00 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.03 10 8 -0.00 0.00 0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.02 11 1 -0.00 0.18 0.42 0.00 -0.07 -0.31 0.00 -0.27 -0.29 12 1 0.00 -0.20 0.43 -0.00 -0.07 -0.22 -0.00 -0.25 0.27 13 1 0.00 0.00 0.12 -0.00 -0.57 0.00 0.00 0.00 0.16 14 1 0.00 0.20 0.43 0.00 -0.07 0.22 0.00 0.25 0.27 31 32 33 A1 A1 B2 Frequencies -- 2410.2524 3168.6218 3176.8845 Red. masses -- 12.9831 1.0860 1.0887 Frc consts -- 44.4381 6.4241 6.4736 IR Inten -- 728.6251 0.3634 3.5061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 -0.04 0.02 0.00 -0.05 0.03 2 6 0.00 0.00 0.00 0.00 -0.00 -0.05 0.00 0.00 -0.00 3 6 0.00 0.00 -0.01 0.00 0.04 0.02 -0.00 -0.05 -0.03 4 6 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 0.02 -0.01 5 6 -0.00 0.00 0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.02 0.01 7 1 0.00 0.01 -0.01 -0.00 -0.17 -0.10 -0.00 -0.29 -0.17 8 6 -0.00 0.00 -0.72 0.00 0.00 0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.68 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 8 0.00 0.00 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.00 -0.01 -0.01 -0.00 0.17 -0.10 0.00 -0.29 0.17 12 1 0.00 -0.01 -0.00 -0.00 -0.45 -0.26 0.00 0.54 0.31 13 1 -0.00 -0.00 0.01 -0.00 0.00 0.62 0.00 -0.00 0.00 14 1 -0.00 0.01 -0.00 -0.00 0.45 -0.26 -0.00 0.54 -0.31 34 35 36 A1 B2 A1 Frequencies -- 3186.1633 3193.3321 3197.0282 Red. masses -- 1.0920 1.0942 1.0974 Frc consts -- 6.5315 6.5742 6.6088 IR Inten -- 9.8499 9.5574 3.1445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.01 -0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 -0.00 -0.00 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.04 3 6 -0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 -0.00 0.04 -0.02 0.00 -0.05 0.03 -0.00 0.04 -0.02 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.04 -0.02 -0.00 -0.05 -0.03 0.00 -0.04 -0.02 7 1 0.00 0.41 0.24 0.00 0.54 0.31 0.00 0.42 0.24 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 -0.41 0.24 -0.00 0.54 -0.31 0.00 -0.42 0.24 12 1 0.00 0.19 0.10 0.00 0.29 0.17 -0.00 -0.37 -0.21 13 1 -0.00 -0.00 0.67 0.00 -0.00 0.00 0.00 0.00 -0.41 14 1 0.00 -0.19 0.10 -0.00 0.29 -0.17 -0.00 0.37 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 119.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 316.582868 2101.369360 2417.952228 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) 0.27359 0.04122 0.03582 Rotational constants (GHZ): 5.70069 0.85884 0.74639 Zero-point vibrational energy 269855.0 (Joules/Mol) 64.49690 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.96 124.08 393.20 586.34 589.79 (Kelvin) 592.76 694.64 736.27 759.02 916.53 1008.21 1055.01 1101.17 1223.47 1341.07 1410.79 1441.27 1462.82 1505.29 1586.30 1608.84 1707.81 1734.18 1879.58 1956.08 2027.50 2126.78 2202.61 2312.77 2353.01 3467.82 4558.94 4570.83 4584.18 4594.49 4599.81 Zero-point correction= 0.102782 (Hartree/Particle) Thermal correction to Energy= 0.110005 Thermal correction to Enthalpy= 0.110949 Thermal correction to Gibbs Free Energy= 0.070991 Sum of electronic and zero-point Energies= -399.658055 Sum of electronic and thermal Energies= -399.650833 Sum of electronic and thermal Enthalpies= -399.649888 Sum of electronic and thermal Free Energies= -399.689847 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.029 26.985 84.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.237 Rotational 0.889 2.981 27.488 Vibrational 67.252 21.024 16.374 Vibration 1 0.598 1.969 4.188 Vibration 2 0.601 1.959 3.744 Vibration 3 0.676 1.723 1.575 Vibration 4 0.772 1.454 0.935 Vibration 5 0.774 1.449 0.927 Vibration 6 0.776 1.444 0.920 Vibration 7 0.839 1.288 0.703 Vibration 8 0.867 1.224 0.629 Vibration 9 0.882 1.189 0.593 Q Log10(Q) Ln(Q) Total Bot 0.222082D-32 -32.653487 -75.187432 Total V=0 0.419832D+15 14.623075 33.670875 Vib (Bot) 0.191647D-45 -45.717499 -105.268431 Vib (Bot) 1 0.299915D+01 0.476999 1.098330 Vib (Bot) 2 0.238567D+01 0.377610 0.869479 Vib (Bot) 3 0.705979D+00 -0.151208 -0.348170 Vib (Bot) 4 0.434936D+00 -0.361575 -0.832556 Vib (Bot) 5 0.431625D+00 -0.364894 -0.840199 Vib (Bot) 6 0.428790D+00 -0.367755 -0.846788 Vib (Bot) 7 0.345579D+00 -0.461453 -1.062534 Vib (Bot) 8 0.317810D+00 -0.497833 -1.146302 Vib (Bot) 9 0.303850D+00 -0.517340 -1.191220 Vib (V=0) 0.362296D+02 1.559063 3.589876 Vib (V=0) 1 0.354055D+01 0.549070 1.264281 Vib (V=0) 2 0.293750D+01 0.467978 1.077559 Vib (V=0) 3 0.136510D+01 0.135166 0.311231 Vib (V=0) 4 0.116270D+01 0.065467 0.150744 Vib (V=0) 5 0.116053D+01 0.064656 0.148877 Vib (V=0) 6 0.115868D+01 0.063964 0.147282 Vib (V=0) 7 0.110780D+01 0.044463 0.102379 Vib (V=0) 8 0.109246D+01 0.038404 0.088428 Vib (V=0) 9 0.108509D+01 0.035464 0.081659 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.510479D+08 7.707977 17.748274 Rotational 0.227004D+06 5.356034 12.332725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009956 0.000027636 -0.000000000 2 6 -0.000020053 -0.000004829 0.000000000 3 6 0.000003716 -0.000029138 -0.000000000 4 6 -0.000003334 0.000010463 0.000000000 5 6 0.000038064 0.000009166 -0.000000000 6 6 0.000001795 -0.000010834 0.000000000 7 1 -0.000001141 0.000010255 -0.000000000 8 6 0.000062162 0.000014969 0.000000000 9 7 0.000000977 0.000000235 0.000000000 10 8 -0.000062665 -0.000015090 0.000000000 11 1 0.000003652 -0.000009650 -0.000000000 12 1 -0.000000314 -0.000001996 0.000000000 13 1 -0.000011714 -0.000002821 -0.000000000 14 1 -0.000001188 0.000001634 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062665 RMS 0.000017276 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064456 RMS 0.000014300 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 --- 0.01605 0.01678 0.01773 0.01914 0.01981 Eigenvalues --- 0.02296 0.02391 0.02630 0.02802 0.02817 Eigenvalues --- 0.03135 0.05765 0.10936 0.11443 0.11825 Eigenvalues --- 0.12403 0.12729 0.14636 0.17490 0.19312 Eigenvalues --- 0.19518 0.19547 0.27873 0.34111 0.35499 Eigenvalues --- 0.35722 0.35842 0.35882 0.36173 0.41063 Eigenvalues --- 0.42294 0.45258 0.45999 0.50589 0.65641 Eigenvalues --- 1.21098 Angle between quadratic step and forces= 37.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.09D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63052 0.00003 0.00000 0.00006 0.00006 2.63058 R2 2.62145 0.00002 0.00000 0.00004 0.00004 2.62148 R3 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R4 2.63052 0.00003 0.00000 0.00006 0.00006 2.63058 R5 2.04678 0.00001 0.00000 0.00003 0.00003 2.04681 R6 2.62145 0.00002 0.00000 0.00004 0.00004 2.62148 R7 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R8 2.65137 0.00002 0.00000 0.00003 0.00003 2.65140 R9 2.04543 0.00001 0.00000 0.00003 0.00003 2.04546 R10 2.65137 0.00002 0.00000 0.00003 0.00003 2.65140 R11 2.69414 0.00000 0.00000 -0.00002 -0.00002 2.69412 R12 2.04543 0.00001 0.00000 0.00003 0.00003 2.04546 R13 2.18975 -0.00006 0.00000 -0.00005 -0.00005 2.18971 R14 2.29355 -0.00006 0.00000 -0.00010 -0.00010 2.29345 A1 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A2 2.09633 0.00000 0.00000 0.00001 0.00001 2.09634 A3 2.08647 0.00000 0.00000 -0.00001 -0.00001 2.08646 A4 2.09255 -0.00001 0.00000 -0.00004 -0.00004 2.09252 A5 2.09532 0.00000 0.00000 0.00002 0.00002 2.09533 A6 2.09532 0.00000 0.00000 0.00002 0.00002 2.09533 A7 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A8 2.09633 0.00000 0.00000 0.00001 0.00001 2.09634 A9 2.08647 0.00000 0.00000 -0.00001 -0.00001 2.08646 A10 2.09383 0.00001 0.00000 0.00006 0.00006 2.09389 A11 2.10341 -0.00001 0.00000 -0.00007 -0.00007 2.10334 A12 2.08595 -0.00000 0.00000 0.00001 0.00001 2.08596 A13 2.08539 -0.00001 0.00000 -0.00008 -0.00008 2.08531 A14 2.09890 0.00001 0.00000 0.00004 0.00004 2.09894 A15 2.09890 0.00001 0.00000 0.00004 0.00004 2.09894 A16 2.09383 0.00001 0.00000 0.00006 0.00006 2.09389 A17 2.10341 -0.00001 0.00000 -0.00007 -0.00007 2.10334 A18 2.08595 -0.00000 0.00000 0.00001 0.00001 2.08596 A19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.050047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3872 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.392 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,5) 1.403 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0824 -DE/DX = 0.0 ! ! R10 R(5,6) 1.403 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4257 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0824 -DE/DX = 0.0 ! ! R13 R(8,9) 1.1588 -DE/DX = -0.0001 ! ! R14 R(9,10) 1.2137 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.3432 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.111 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.5458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8943 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.0528 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.0528 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3432 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.111 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.5458 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9675 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5165 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.516 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4843 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.2579 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.2579 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9675 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.5165 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.516 -DE/DX = 0.0 ! ! A19 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(8,9,10,7,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! A22 L(8,9,10,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 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(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 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 0.184695D+01 0.469449D+01 0.156591D+02 x -0.179563D+01 -0.456403D+01 -0.152240D+02 y -0.432392D+00 -0.109903D+01 -0.366597D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.100028D+03 0.148226D+02 0.164923D+02 aniso 0.101379D+03 0.150229D+02 0.167152D+02 xx 0.159982D+03 0.237069D+02 0.263775D+02 yx 0.177907D+02 0.263632D+01 0.293330D+01 yy 0.903853D+02 0.133937D+02 0.149025D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.497157D+02 0.736710D+01 0.819701D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01273247 -0.05287511 -0.12597799 6 0.54577459 -2.26648060 1.19137992 6 1.07881672 -4.48008609 -0.12597799 6 1.08192662 -4.49300080 -2.74739273 6 0.54577459 -2.26648060 -4.08339849 6 0.00962257 -0.03996040 -2.74739273 1 -0.40413165 1.67826895 -3.77709227 6 0.54577459 -2.26648060 -6.77753786 7 0.54577459 -2.26648060 -8.96729101 8 0.54577459 -2.26648060 -11.26083814 1 1.49568084 -6.21123016 -3.77709227 1 1.49449578 -6.20630887 0.89238625 1 0.54577459 -2.26648060 3.23815882 1 -0.40294659 1.67334766 0.89238625 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.184695D+01 0.469449D+01 0.156591D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.184695D+01 0.469449D+01 0.156591D+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 0.100028D+03 0.148226D+02 0.164923D+02 aniso 0.101379D+03 0.150229D+02 0.167152D+02 xx 0.517099D+02 0.766261D+01 0.852581D+01 yx -0.828152D+01 -0.122720D+01 -0.136544D+01 yy 0.841070D+02 0.124634D+02 0.138674D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.164266D+03 0.243417D+02 0.270838D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C7H5N1O1\BESSELMAN\05-A pr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C7H5ON benzonitrile oxide\\0,1\C,0.0715497961,-0.01237 33853,0.\C,-0.3241193487,-1.3469652671,0.\C,0.6356972869,-2.3551525458 ,0.\C,1.9859857336,-2.0372299304,0.\C,2.3896029727,-0.6934936705,0.\C, 1.4185468699,0.3192175702,0.\H,1.7293484626,1.3560308226,0.\C,3.775660 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365,0.00000965,0.,0.00000031,0.00000200,0.,0.00001171,0.00000282,0.,0. 00000119,-0.00000163,0.\\\@ The archive entry for this job was punched. YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 17 minutes 43.5 seconds. Elapsed time: 0 days 0 hours 17 minutes 47.5 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 12:38:21 2024.