Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567366/Gau-5680.inp" -scrdir="/scratch/webmo-5066/567366/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5681. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ----------------------------- Fluorobenzene radical (C6H4F) ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 F 2 B9 1 A8 6 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.38555 B2 1.38555 B3 1.39911 B4 1.37192 B5 1.37192 B6 1.08336 B7 1.08336 B8 1.08288 B9 1.35491 B10 1.08288 A1 123.13535 A2 118.53233 A3 117.04027 A4 125.71945 A5 122.43538 A6 120.52434 A7 119.83721 A8 118.43233 A9 119.83721 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3855 estimate D2E/DX2 ! ! R2 R(1,6) 1.3991 estimate D2E/DX2 ! ! R3 R(1,11) 1.0829 estimate D2E/DX2 ! ! R4 R(2,3) 1.3855 estimate D2E/DX2 ! ! R5 R(2,10) 1.3549 estimate D2E/DX2 ! ! R6 R(3,4) 1.3991 estimate D2E/DX2 ! ! R7 R(3,9) 1.0829 estimate D2E/DX2 ! ! R8 R(4,5) 1.3719 estimate D2E/DX2 ! ! R9 R(4,8) 1.0834 estimate D2E/DX2 ! ! R10 R(5,6) 1.3719 estimate D2E/DX2 ! ! R11 R(6,7) 1.0834 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.5323 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.8372 estimate D2E/DX2 ! ! A3 A(6,1,11) 121.6305 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.1354 estimate D2E/DX2 ! ! A5 A(1,2,10) 118.4323 estimate D2E/DX2 ! ! A6 A(3,2,10) 118.4323 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.5323 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.8372 estimate D2E/DX2 ! ! A9 A(4,3,9) 121.6305 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.0403 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.5243 estimate D2E/DX2 ! ! A12 A(5,4,8) 122.4354 estimate D2E/DX2 ! ! A13 A(4,5,6) 125.7195 estimate D2E/DX2 ! ! A14 A(1,6,5) 117.0403 estimate D2E/DX2 ! ! A15 A(1,6,7) 120.5243 estimate D2E/DX2 ! ! A16 A(5,6,7) 122.4354 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,10) 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(11,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(11,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(10,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(10,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,8) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(9,3,4,8) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(8,4,5,6) 180.0 estimate D2E/DX2 ! ! D19 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D20 D(4,5,6,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 57 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.385547 3 6 0 1.160231 0.000000 2.142912 4 6 0 2.391742 0.000000 1.478915 5 6 0 2.360807 0.000000 0.107341 6 6 0 1.229186 0.000000 -0.668292 7 1 0 1.266844 0.000000 -1.750994 8 1 0 3.318962 0.000000 2.039207 9 1 0 1.097931 0.000000 3.224001 10 9 0 -1.191482 0.000000 2.030647 11 1 0 -0.939339 0.000000 -0.538775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385547 0.000000 3 C 2.436844 1.385547 0.000000 4 C 2.812049 2.393564 1.399111 0.000000 5 C 2.363247 2.684627 2.363246 1.371923 0.000000 6 C 1.399111 2.393564 2.812049 2.441728 1.371923 7 H 2.161220 3.382717 3.895365 3.420191 2.156424 8 H 3.895365 3.382717 2.161220 1.083357 2.156424 9 H 3.405824 2.141347 1.082883 2.172389 3.362801 10 F 2.354391 1.354911 2.354391 3.625452 4.039538 11 H 1.082883 2.141347 3.405824 3.894506 3.362801 6 7 8 9 10 6 C 0.000000 7 H 1.083357 0.000000 8 H 3.420191 4.310082 0.000000 9 H 3.894505 4.977862 2.517283 0.000000 10 F 3.625452 4.510452 4.510451 2.581764 0.000000 11 H 2.172389 2.517283 4.977862 4.278896 2.581764 11 11 H 0.000000 Stoichiometry C6H4F(2) Framework group C2V[C2(CCF),SGV(C4H4)] Deg. of freedom 10 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 -1.218422 0.196038 2 6 0 0.000000 0.000000 0.855725 3 6 0 0.000000 1.218422 0.196038 4 6 0 0.000000 1.220864 -1.203071 5 6 0 0.000000 0.000000 -1.828902 6 6 0 0.000000 -1.220864 -1.203071 7 1 0 0.000000 -2.155041 -1.751683 8 1 0 0.000000 2.155041 -1.751683 9 1 0 0.000000 2.139448 0.765552 10 9 0 0.000000 0.000000 2.210636 11 1 0 0.000000 -2.139448 0.765552 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6160296 2.7375138 1.8404116 Standard basis: CC-pVTZ (5D, 7F) There are 118 symmetry adapted cartesian basis functions of A1 symmetry. There are 39 symmetry adapted cartesian basis functions of A2 symmetry. There are 54 symmetry adapted cartesian basis functions of B1 symmetry. There are 94 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 37 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 266 basis functions, 432 primitive gaussians, 305 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 259.9354892587 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 266 RedAO= T EigKep= 8.44D-05 NBF= 99 37 49 81 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 99 37 49 81 ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) (A1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 2-A1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UM062X) = -330.785419189 A.U. after 18 cycles NFock= 18 Conv=0.31D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7620, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -25.25425 -10.63534 -10.57603 -10.56645 -10.56640 Alpha occ. eigenvalues -- -10.56398 -10.56398 -1.37014 -0.98651 -0.87117 Alpha occ. eigenvalues -- -0.85457 -0.72546 -0.69994 -0.63759 -0.58257 Alpha occ. eigenvalues -- -0.56795 -0.54846 -0.52520 -0.51923 -0.49069 Alpha occ. eigenvalues -- -0.45439 -0.42979 -0.32941 -0.31891 -0.31633 Alpha virt. eigenvalues -- 0.00230 0.02253 0.07863 0.09550 0.11704 Alpha virt. eigenvalues -- 0.13411 0.16786 0.18917 0.20616 0.27553 Alpha virt. eigenvalues -- 0.28904 0.29116 0.30417 0.32301 0.34753 Alpha virt. eigenvalues -- 0.35467 0.35528 0.36198 0.37726 0.40629 Alpha virt. eigenvalues -- 0.42943 0.43172 0.43371 0.43484 0.43677 Alpha virt. eigenvalues -- 0.44881 0.47329 0.49707 0.50148 0.50325 Alpha virt. eigenvalues -- 0.52421 0.55151 0.56082 0.60393 0.61003 Alpha virt. eigenvalues -- 0.62028 0.65241 0.66515 0.67266 0.69739 Alpha virt. eigenvalues -- 0.75443 0.76800 0.78817 0.79080 0.79841 Alpha virt. eigenvalues -- 0.79854 0.83578 0.85395 0.87910 0.91424 Alpha virt. eigenvalues -- 0.94306 0.95521 1.01731 1.02903 1.06705 Alpha virt. eigenvalues -- 1.08465 1.08551 1.09018 1.10151 1.12481 Alpha virt. eigenvalues -- 1.12974 1.17127 1.19376 1.23602 1.24570 Alpha virt. eigenvalues -- 1.24903 1.25809 1.28338 1.28580 1.31910 Alpha virt. eigenvalues -- 1.34457 1.37033 1.38254 1.41480 1.43921 Alpha virt. eigenvalues -- 1.45749 1.47339 1.50038 1.51523 1.56959 Alpha virt. eigenvalues -- 1.62410 1.66896 1.76731 1.82077 1.83225 Alpha virt. eigenvalues -- 1.89920 1.91568 2.00483 2.03925 2.04303 Alpha virt. eigenvalues -- 2.08258 2.08287 2.11601 2.16372 2.18725 Alpha virt. eigenvalues -- 2.18786 2.19167 2.27043 2.30886 2.34670 Alpha virt. eigenvalues -- 2.36535 2.39841 2.39884 2.42759 2.45909 Alpha virt. eigenvalues -- 2.47483 2.48641 2.52387 2.55859 2.56752 Alpha virt. eigenvalues -- 2.58314 2.59151 2.63601 2.66399 2.66652 Alpha virt. eigenvalues -- 2.68870 2.70432 2.73652 2.75777 2.78606 Alpha virt. eigenvalues -- 2.78664 2.83878 2.84331 2.87378 2.88342 Alpha virt. eigenvalues -- 2.90181 2.91396 2.94391 2.95108 2.96849 Alpha virt. eigenvalues -- 2.99989 3.00632 3.01357 3.02539 3.04585 Alpha virt. eigenvalues -- 3.05516 3.06606 3.07245 3.09859 3.10676 Alpha virt. eigenvalues -- 3.10800 3.12534 3.15809 3.19639 3.23573 Alpha virt. eigenvalues -- 3.23578 3.28525 3.29001 3.29298 3.31729 Alpha virt. eigenvalues -- 3.33397 3.33896 3.37489 3.37874 3.40755 Alpha virt. eigenvalues -- 3.42394 3.47996 3.51690 3.57902 3.63187 Alpha virt. eigenvalues -- 3.63241 3.63270 3.63413 3.70170 3.70170 Alpha virt. eigenvalues -- 3.72766 3.74017 3.74490 3.76736 3.78045 Alpha virt. eigenvalues -- 3.82932 3.83321 3.83342 3.88555 3.90949 Alpha virt. eigenvalues -- 3.94512 4.03182 4.04041 4.04263 4.04886 Alpha virt. eigenvalues -- 4.07004 4.07885 4.09120 4.20839 4.20894 Alpha virt. eigenvalues -- 4.21868 4.26413 4.28100 4.29607 4.30683 Alpha virt. eigenvalues -- 4.31002 4.33284 4.33387 4.45702 4.51970 Alpha virt. eigenvalues -- 4.52317 4.64757 4.66608 4.66976 4.70872 Alpha virt. eigenvalues -- 4.70905 4.72126 4.84174 4.87045 4.90289 Alpha virt. eigenvalues -- 4.92799 4.95704 4.97793 5.01921 5.05049 Alpha virt. eigenvalues -- 5.22149 5.22154 5.30500 5.40701 5.48890 Alpha virt. eigenvalues -- 5.68021 5.71915 5.75907 5.82958 6.00170 Alpha virt. eigenvalues -- 6.21076 6.47659 6.91624 6.93599 7.01740 Alpha virt. eigenvalues -- 7.09873 7.26207 7.32321 7.64762 8.02342 Alpha virt. eigenvalues -- 8.36220 8.43843 8.77447 8.96315 9.11128 Alpha virt. eigenvalues -- 11.33082 11.65955 12.08375 12.57259 12.87770 Alpha virt. eigenvalues -- 15.02399 Beta occ. eigenvalues -- -25.25438 -10.63573 -10.56685 -10.56653 -10.56538 Beta occ. eigenvalues -- -10.56312 -10.56311 -1.37050 -0.97829 -0.86735 Beta occ. eigenvalues -- -0.84017 -0.72133 -0.68710 -0.63526 -0.57726 Beta occ. eigenvalues -- -0.56945 -0.53576 -0.51556 -0.50798 -0.48486 Beta occ. eigenvalues -- -0.44665 -0.42568 -0.32973 -0.30583 Beta virt. eigenvalues -- -0.05374 0.00156 0.03522 0.06982 0.09368 Beta virt. eigenvalues -- 0.11500 0.13140 0.16347 0.19386 0.19571 Beta virt. eigenvalues -- 0.26901 0.26910 0.28247 0.30418 0.31102 Beta virt. eigenvalues -- 0.34737 0.34779 0.35310 0.35866 0.37567 Beta virt. eigenvalues -- 0.40406 0.41391 0.43297 0.43395 0.43490 Beta virt. eigenvalues -- 0.43516 0.45302 0.46355 0.49515 0.50000 Beta virt. eigenvalues -- 0.50315 0.52219 0.55039 0.55679 0.58006 Beta virt. eigenvalues -- 0.60065 0.62129 0.64960 0.67484 0.68021 Beta virt. eigenvalues -- 0.69776 0.74865 0.77147 0.78559 0.79005 Beta virt. eigenvalues -- 0.80255 0.80511 0.84177 0.85636 0.87830 Beta virt. eigenvalues -- 0.91417 0.94177 0.95337 1.01630 1.03086 Beta virt. eigenvalues -- 1.05509 1.08090 1.08520 1.08654 1.10179 Beta virt. eigenvalues -- 1.12358 1.12974 1.17223 1.19298 1.23259 Beta virt. eigenvalues -- 1.23796 1.24664 1.25874 1.28245 1.28616 Beta virt. eigenvalues -- 1.31456 1.34468 1.37268 1.38264 1.40467 Beta virt. eigenvalues -- 1.43662 1.45979 1.47196 1.50303 1.51361 Beta virt. eigenvalues -- 1.56646 1.62306 1.64524 1.76731 1.81089 Beta virt. eigenvalues -- 1.83220 1.90040 1.91732 2.00607 2.04039 Beta virt. eigenvalues -- 2.05345 2.08242 2.08357 2.11644 2.15951 Beta virt. eigenvalues -- 2.18925 2.19285 2.19901 2.26986 2.30775 Beta virt. eigenvalues -- 2.34561 2.36691 2.40112 2.40126 2.42970 Beta virt. eigenvalues -- 2.46098 2.47703 2.51903 2.52660 2.56493 Beta virt. eigenvalues -- 2.57717 2.58476 2.59724 2.63471 2.67269 Beta virt. eigenvalues -- 2.67563 2.68813 2.71306 2.73612 2.76868 Beta virt. eigenvalues -- 2.78492 2.78524 2.84065 2.85467 2.87405 Beta virt. eigenvalues -- 2.88375 2.90396 2.92356 2.94138 2.94711 Beta virt. eigenvalues -- 2.97365 3.00538 3.00560 3.01559 3.02788 Beta virt. eigenvalues -- 3.04743 3.05578 3.07075 3.08658 3.09855 Beta virt. eigenvalues -- 3.10510 3.12105 3.13472 3.15808 3.20263 Beta virt. eigenvalues -- 3.23442 3.24393 3.29402 3.29715 3.31309 Beta virt. eigenvalues -- 3.32103 3.33478 3.34073 3.38682 3.39125 Beta virt. eigenvalues -- 3.40821 3.43256 3.48280 3.51658 3.58144 Beta virt. eigenvalues -- 3.63100 3.63150 3.63264 3.63643 3.69951 Beta virt. eigenvalues -- 3.71603 3.72800 3.74304 3.74822 3.76882 Beta virt. eigenvalues -- 3.78169 3.83086 3.83213 3.83812 3.88525 Beta virt. eigenvalues -- 3.91645 3.94469 4.03483 4.03936 4.04670 Beta virt. eigenvalues -- 4.04926 4.07268 4.07823 4.09933 4.20802 Beta virt. eigenvalues -- 4.21355 4.22057 4.26350 4.28208 4.29581 Beta virt. eigenvalues -- 4.30718 4.31764 4.33750 4.33985 4.46226 Beta virt. eigenvalues -- 4.51692 4.53610 4.65032 4.66827 4.66967 Beta virt. eigenvalues -- 4.70721 4.70861 4.72537 4.84798 4.86845 Beta virt. eigenvalues -- 4.90354 4.93297 4.95449 4.97695 5.01986 Beta virt. eigenvalues -- 5.05053 5.22029 5.22438 5.30632 5.41246 Beta virt. eigenvalues -- 5.49015 5.68352 5.71494 5.76670 5.84456 Beta virt. eigenvalues -- 6.00197 6.21102 6.47750 6.91614 6.93590 Beta virt. eigenvalues -- 7.01733 7.09880 7.26194 7.32267 7.64757 Beta virt. eigenvalues -- 8.02156 8.36183 8.43802 8.77422 8.96329 Beta virt. eigenvalues -- 9.11095 11.33044 11.65968 12.08389 12.57371 Beta virt. eigenvalues -- 12.87822 15.02278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206567 0.430242 -0.035251 -0.029305 -0.052877 0.360763 2 C 0.430242 4.682049 0.430242 -0.012295 -0.054078 -0.012295 3 C -0.035251 0.430242 5.206567 0.360763 -0.052877 -0.029305 4 C -0.029305 -0.012295 0.360763 5.002450 0.484652 -0.064551 5 C -0.052877 -0.054078 -0.052877 0.484652 5.253526 0.484652 6 C 0.360763 -0.012295 -0.029305 -0.064551 0.484652 5.002450 7 H -0.041701 0.003010 -0.001107 0.004488 -0.040905 0.420545 8 H -0.001107 0.003010 -0.041701 0.420545 -0.040905 0.004488 9 H 0.011369 -0.052797 0.413664 -0.043579 0.008266 -0.002894 10 F -0.072010 0.358110 -0.072010 0.008741 -0.000897 0.008741 11 H 0.413664 -0.052797 0.011369 -0.002894 0.008266 -0.043579 7 8 9 10 11 1 C -0.041701 -0.001107 0.011369 -0.072010 0.413664 2 C 0.003010 0.003010 -0.052797 0.358110 -0.052797 3 C -0.001107 -0.041701 0.413664 -0.072010 0.011369 4 C 0.004488 0.420545 -0.043579 0.008741 -0.002894 5 C -0.040905 -0.040905 0.008266 -0.000897 0.008266 6 C 0.420545 0.004488 -0.002894 0.008741 -0.043579 7 H 0.529446 -0.000201 0.000056 -0.000043 -0.005939 8 H -0.000201 0.529446 -0.005939 -0.000043 0.000056 9 H 0.000056 -0.005939 0.531603 0.001750 -0.000117 10 F -0.000043 -0.000043 0.001750 8.949892 0.001750 11 H -0.005939 0.000056 -0.000117 0.001750 0.531603 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.065796 0.000416 -0.001671 0.001364 -0.013453 0.017449 2 C 0.000416 -0.055966 0.000416 0.010768 -0.020561 0.010768 3 C -0.001671 0.000416 0.065796 0.017449 -0.013453 0.001364 4 C 0.001364 0.010768 0.017449 -0.066708 -0.057068 0.014104 5 C -0.013453 -0.020561 -0.013453 -0.057068 1.208356 -0.057068 6 C 0.017449 0.010768 0.001364 0.014104 -0.057068 -0.066708 7 H -0.005025 -0.000967 0.000398 -0.002351 -0.008153 0.009073 8 H 0.000398 -0.000967 -0.005025 0.009073 -0.008153 -0.002351 9 H 0.001023 -0.003581 0.001684 -0.006700 0.004832 -0.001032 10 F -0.002462 0.008600 -0.002462 0.000639 -0.000836 0.000639 11 H 0.001684 -0.003581 0.001023 -0.001032 0.004832 -0.006700 7 8 9 10 11 1 C -0.005025 0.000398 0.001023 -0.002462 0.001684 2 C -0.000967 -0.000967 -0.003581 0.008600 -0.003581 3 C 0.000398 -0.005025 0.001684 -0.002462 0.001023 4 C -0.002351 0.009073 -0.006700 0.000639 -0.001032 5 C -0.008153 -0.008153 0.004832 -0.000836 0.004832 6 C 0.009073 -0.002351 -0.001032 0.000639 -0.006700 7 H 0.023607 -0.000004 0.000016 0.000002 0.001081 8 H -0.000004 0.023607 0.001081 0.000002 0.000016 9 H 0.000016 0.001081 0.008661 -0.000381 0.000131 10 F 0.000002 0.000002 -0.000381 -0.004919 -0.000381 11 H 0.001081 0.000016 0.000131 -0.000381 0.008661 Mulliken charges and spin densities: 1 2 1 C -0.190354 0.065519 2 C 0.277599 -0.054652 3 C -0.190354 0.065519 4 C -0.129016 -0.080461 5 C 0.003179 1.039276 6 C -0.129016 -0.080461 7 H 0.132352 0.017676 8 H 0.132352 0.017676 9 H 0.138619 0.005734 10 F -0.183981 -0.001560 11 H 0.138619 0.005734 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.051735 0.071253 2 C 0.277599 -0.054652 3 C -0.051735 0.071253 4 C 0.003336 -0.062785 5 C 0.003179 1.039276 6 C 0.003336 -0.062785 10 F -0.183981 -0.001560 Electronic spatial extent (au): = 615.1453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8227 Tot= 0.8227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4311 YY= -32.4548 ZZ= -42.9410 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1554 YY= 6.8208 ZZ= -3.6654 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.9959 XYY= 0.0000 XXY= 0.0000 XXZ= 9.1551 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.4256 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.2129 YYYY= -260.2728 ZZZZ= -473.9117 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -63.5374 XXZZ= -85.2961 YYZZ= -106.4575 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.599354892587D+02 E-N=-1.293256612113D+03 KE= 3.289300811517D+02 Symmetry A1 KE= 2.314176638252D+02 Symmetry A2 KE= 2.204411221788D+00 Symmetry B1 KE= 1.054706753724D+01 Symmetry B2 KE= 8.476093856752D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.05114 57.48720 20.51286 19.17567 2 C(13) -0.01277 -14.35802 -5.12330 -4.78932 3 C(13) 0.05114 57.48720 20.51286 19.17567 4 C(13) 0.01466 16.48035 5.88060 5.49725 5 C(13) 0.46598 523.85106 186.92308 174.73791 6 C(13) 0.01466 16.48035 5.88060 5.49725 7 H(1) 0.01108 49.53058 17.67374 16.52162 8 H(1) 0.01108 49.53058 17.67374 16.52162 9 H(1) 0.00218 9.74121 3.47591 3.24932 10 F(19) 0.00284 11.95341 4.26527 3.98723 11 H(1) 0.00218 9.74121 3.47591 3.24932 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009222 -0.038947 0.048169 2 Atom -0.058063 0.020335 0.037728 3 Atom -0.009222 -0.038947 0.048169 4 Atom -0.100844 0.061082 0.039762 5 Atom -0.395250 -0.566050 0.961300 6 Atom -0.100844 0.061082 0.039762 7 Atom -0.012854 0.023069 -0.010215 8 Atom -0.012854 0.023069 -0.010215 9 Atom -0.005393 0.003181 0.002212 10 Atom -0.049276 0.014239 0.035037 11 Atom -0.005393 0.003181 0.002212 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.007568 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.007568 4 Atom 0.000000 0.000000 0.057399 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.057399 7 Atom 0.000000 0.000000 -0.006536 8 Atom 0.000000 0.000000 0.006536 9 Atom 0.000000 0.000000 0.007270 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 -0.007270 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0396 -5.314 -1.896 -1.773 0.0000 0.9963 0.0859 1 C(13) Bbb -0.0092 -1.237 -0.442 -0.413 1.0000 0.0000 0.0000 Bcc 0.0488 6.551 2.338 2.185 0.0000 -0.0859 0.9963 Baa -0.0581 -7.792 -2.780 -2.599 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0203 2.729 0.974 0.910 0.0000 1.0000 0.0000 Bcc 0.0377 5.063 1.807 1.689 0.0000 0.0000 1.0000 Baa -0.0396 -5.314 -1.896 -1.773 0.0000 0.9963 -0.0859 3 C(13) Bbb -0.0092 -1.237 -0.442 -0.413 1.0000 0.0000 0.0000 Bcc 0.0488 6.551 2.338 2.185 0.0000 0.0859 0.9963 Baa -0.1008 -13.532 -4.829 -4.514 1.0000 0.0000 0.0000 4 C(13) Bbb -0.0080 -1.068 -0.381 -0.356 0.0000 -0.6393 0.7690 Bcc 0.1088 14.600 5.210 4.870 0.0000 0.7690 0.6393 Baa -0.5661 -75.959 -27.104 -25.337 0.0000 1.0000 0.0000 5 C(13) Bbb -0.3953 -53.039 -18.926 -17.692 1.0000 0.0000 0.0000 Bcc 0.9613 128.997 46.029 43.029 0.0000 0.0000 1.0000 Baa -0.1008 -13.532 -4.829 -4.514 1.0000 0.0000 0.0000 6 C(13) Bbb -0.0080 -1.068 -0.381 -0.356 0.0000 0.6393 0.7690 Bcc 0.1088 14.600 5.210 4.870 0.0000 0.7690 -0.6393 Baa -0.0129 -6.858 -2.447 -2.288 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0115 -6.111 -2.180 -2.038 0.0000 0.1860 0.9825 Bcc 0.0243 12.969 4.628 4.326 0.0000 0.9825 -0.1860 Baa -0.0129 -6.858 -2.447 -2.288 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0115 -6.111 -2.180 -2.038 0.0000 -0.1860 0.9825 Bcc 0.0243 12.969 4.628 4.326 0.0000 0.9825 0.1860 Baa -0.0054 -2.877 -1.027 -0.960 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0046 -2.449 -0.874 -0.817 0.0000 -0.6832 0.7302 Bcc 0.0100 5.326 1.901 1.777 0.0000 0.7302 0.6832 Baa -0.0493 -24.748 -8.831 -8.255 1.0000 0.0000 0.0000 10 F(19) Bbb 0.0142 7.151 2.552 2.385 0.0000 1.0000 0.0000 Bcc 0.0350 17.597 6.279 5.870 0.0000 0.0000 1.0000 Baa -0.0054 -2.877 -1.027 -0.960 1.0000 0.0000 0.0000 11 H(1) Bbb -0.0046 -2.449 -0.874 -0.817 0.0000 0.6832 0.7302 Bcc 0.0100 5.326 1.901 1.777 0.0000 0.7302 -0.6832 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002925958 0.000000000 -0.000087187 2 6 -0.005175610 0.000000000 0.002802217 3 6 0.001672392 0.000000000 -0.002402485 4 6 -0.004576503 0.000000000 0.000738391 5 6 0.000314117 0.000000000 -0.000170072 6 6 -0.003119917 0.000000000 0.003428662 7 1 0.000226901 0.000000000 0.001536933 8 1 -0.001162971 0.000000000 -0.001030119 9 1 -0.000574112 0.000000000 -0.001422733 10 9 0.008592195 0.000000000 -0.004652050 11 1 0.000877550 0.000000000 0.001258443 ------------------------------------------------------------------- Cartesian Forces: Max 0.008592195 RMS 0.002461128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009770741 RMS 0.002041482 Search for a local minimum. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02166 0.02167 0.02200 0.02206 0.02249 Eigenvalues --- 0.02256 0.02280 0.02410 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22890 0.23880 Eigenvalues --- 0.25000 0.35592 0.35592 0.35648 0.35648 Eigenvalues --- 0.42268 0.44775 0.45768 0.47778 0.49626 Eigenvalues --- 0.50250 0.53990 RFO step: Lambda=-4.14735351D-04 EMin= 2.16635094D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00644413 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 4.18D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61830 -0.00398 0.00000 -0.00840 -0.00840 2.60991 R2 2.64394 -0.00473 0.00000 -0.01033 -0.01033 2.63361 R3 2.04635 -0.00139 0.00000 -0.00389 -0.00389 2.04246 R4 2.61830 -0.00398 0.00000 -0.00840 -0.00840 2.60991 R5 2.56041 -0.00977 0.00000 -0.01808 -0.01808 2.54233 R6 2.64394 -0.00473 0.00000 -0.01033 -0.01033 2.63361 R7 2.04635 -0.00139 0.00000 -0.00389 -0.00389 2.04246 R8 2.59256 -0.00202 0.00000 -0.00385 -0.00385 2.58870 R9 2.04725 -0.00153 0.00000 -0.00429 -0.00429 2.04296 R10 2.59256 -0.00202 0.00000 -0.00385 -0.00385 2.58870 R11 2.04725 -0.00153 0.00000 -0.00429 -0.00429 2.04296 A1 2.06878 -0.00009 0.00000 -0.00085 -0.00085 2.06793 A2 2.09155 -0.00063 0.00000 -0.00375 -0.00375 2.08780 A3 2.12285 0.00071 0.00000 0.00460 0.00460 2.12745 A4 2.14912 0.00046 0.00000 0.00118 0.00118 2.15030 A5 2.06703 -0.00023 0.00000 -0.00059 -0.00059 2.06644 A6 2.06703 -0.00023 0.00000 -0.00059 -0.00059 2.06644 A7 2.06878 -0.00009 0.00000 -0.00085 -0.00085 2.06793 A8 2.09155 -0.00063 0.00000 -0.00375 -0.00375 2.08780 A9 2.12285 0.00071 0.00000 0.00460 0.00460 2.12745 A10 2.04274 0.00075 0.00000 0.00355 0.00356 2.04629 A11 2.10355 -0.00009 0.00000 0.00001 0.00001 2.10356 A12 2.13690 -0.00066 0.00000 -0.00357 -0.00357 2.13333 A13 2.19422 -0.00179 0.00000 -0.00660 -0.00660 2.18762 A14 2.04274 0.00075 0.00000 0.00355 0.00356 2.04629 A15 2.10355 -0.00009 0.00000 0.00001 0.00001 2.10356 A16 2.13690 -0.00066 0.00000 -0.00357 -0.00357 2.13333 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009771 0.000450 NO RMS Force 0.002041 0.000300 NO Maximum Displacement 0.023121 0.001800 NO RMS Displacement 0.006445 0.001200 NO Predicted change in Energy=-2.075631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003003 0.000000 0.002375 2 6 0 0.003820 0.000000 1.383478 3 6 0 1.159884 0.000000 2.139099 4 6 0 2.386416 0.000000 1.477382 5 6 0 2.360047 0.000000 0.107753 6 6 0 1.227558 0.000000 -0.662994 7 1 0 1.265424 0.000000 -1.743418 8 1 0 3.311842 0.000000 2.036254 9 1 0 1.093014 0.000000 3.217854 10 9 0 -1.179246 0.000000 2.024023 11 1 0 -0.936879 0.000000 -0.531297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381104 0.000000 3 C 2.429807 1.381104 0.000000 4 C 2.802910 2.384446 1.393646 0.000000 5 C 2.359398 2.679418 2.359398 1.369884 0.000000 6 C 1.393646 2.384446 2.802910 2.433960 1.369884 7 H 2.154414 3.371813 3.883951 3.410305 2.150589 8 H 3.883951 3.371813 2.154414 1.081087 2.150589 9 H 3.395207 2.133372 1.080826 2.168440 3.358289 10 F 2.341960 1.345342 2.341960 3.607321 4.024759 11 H 1.080826 2.133372 3.395207 3.883179 3.358289 6 7 8 9 10 6 C 0.000000 7 H 1.081087 0.000000 8 H 3.410305 4.298110 0.000000 9 H 3.883179 4.964267 2.513837 0.000000 10 F 3.607321 4.491105 4.491105 2.566788 0.000000 11 H 2.168440 2.513837 4.964267 4.263402 2.566788 11 11 H 0.000000 Stoichiometry C6H4F(2) Framework group C2V[C2(CCF),SGV(C4H4)] Deg. of freedom 10 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 -1.214904 0.196655 2 6 0 0.000000 0.000000 0.853509 3 6 0 0.000000 1.214904 0.196655 4 6 0 0.000000 1.216980 -1.196989 5 6 0 0.000000 0.000000 -1.825909 6 6 0 0.000000 -1.216980 -1.196989 7 1 0 0.000000 -2.149055 -1.744700 8 1 0 0.000000 2.149055 -1.744700 9 1 0 0.000000 2.131701 0.769077 10 9 0 0.000000 0.000000 2.198850 11 1 0 0.000000 -2.131701 0.769077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6506497 2.7606021 1.8545629 Standard basis: CC-pVTZ (5D, 7F) There are 118 symmetry adapted cartesian basis functions of A1 symmetry. There are 39 symmetry adapted cartesian basis functions of A2 symmetry. There are 54 symmetry adapted cartesian basis functions of B1 symmetry. There are 94 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 37 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 266 basis functions, 432 primitive gaussians, 305 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 260.8679336920 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 266 RedAO= T EigKep= 8.31D-05 NBF= 99 37 49 81 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 99 37 49 81 Initial guess from the checkpoint file: "/scratch/webmo-5066/567366/Gau-5681.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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UM062X) = -330.785631684 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736322 0.000000000 -0.001172219 2 6 -0.003486937 0.000000000 0.001887923 3 6 0.001384082 0.000000000 0.000024175 4 6 -0.000385154 0.000000000 0.000631551 5 6 0.000922190 0.000000000 -0.000499299 6 6 -0.000739382 0.000000000 -0.000022696 7 1 0.000178195 0.000000000 -0.000202568 8 1 0.000267031 0.000000000 -0.000038490 9 1 -0.000202799 0.000000000 0.000082844 10 9 0.001506679 0.000000000 -0.000815757 11 1 -0.000180226 0.000000000 0.000124536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003486937 RMS 0.000869112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001713342 RMS 0.000411839 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-04 DEPred=-2.08D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 5.0454D-01 9.2289D-02 Trust test= 1.02D+00 RLast= 3.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02166 0.02167 0.02199 0.02205 0.02249 Eigenvalues --- 0.02256 0.02280 0.02410 0.15556 0.16000 Eigenvalues --- 0.16000 0.16008 0.22000 0.22740 0.23544 Eigenvalues --- 0.25000 0.35592 0.35615 0.35648 0.35901 Eigenvalues --- 0.42246 0.43617 0.45988 0.47777 0.48813 Eigenvalues --- 0.50244 0.57344 RFO step: Lambda=-2.01253687D-05 EMin= 2.16595709D-02 Quartic linear search produced a step of 0.01875. Iteration 1 RMS(Cart)= 0.00081422 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 2.82D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60991 0.00115 -0.00016 0.00224 0.00208 2.61199 R2 2.63361 0.00014 -0.00019 0.00000 -0.00019 2.63342 R3 2.04246 0.00010 -0.00007 0.00016 0.00009 2.04255 R4 2.60991 0.00115 -0.00016 0.00224 0.00208 2.61199 R5 2.54233 -0.00171 -0.00034 -0.00377 -0.00411 2.53822 R6 2.63361 0.00014 -0.00019 0.00000 -0.00019 2.63342 R7 2.04246 0.00010 -0.00007 0.00016 0.00009 2.04255 R8 2.58870 0.00061 -0.00007 0.00108 0.00101 2.58971 R9 2.04296 0.00021 -0.00008 0.00047 0.00039 2.04335 R10 2.58870 0.00061 -0.00007 0.00108 0.00101 2.58971 R11 2.04296 0.00021 -0.00008 0.00047 0.00039 2.04335 A1 2.06793 0.00029 -0.00002 0.00133 0.00132 2.06925 A2 2.08780 -0.00035 -0.00007 -0.00207 -0.00214 2.08566 A3 2.12745 0.00006 0.00009 0.00074 0.00082 2.12828 A4 2.15030 -0.00072 0.00002 -0.00280 -0.00278 2.14752 A5 2.06644 0.00036 -0.00001 0.00140 0.00139 2.06783 A6 2.06644 0.00036 -0.00001 0.00140 0.00139 2.06783 A7 2.06793 0.00029 -0.00002 0.00133 0.00132 2.06925 A8 2.08780 -0.00035 -0.00007 -0.00207 -0.00214 2.08566 A9 2.12745 0.00006 0.00009 0.00074 0.00082 2.12828 A10 2.04629 0.00019 0.00007 0.00083 0.00089 2.04719 A11 2.10356 0.00008 0.00000 0.00075 0.00075 2.10431 A12 2.13333 -0.00027 -0.00007 -0.00158 -0.00164 2.13169 A13 2.18762 -0.00025 -0.00012 -0.00152 -0.00164 2.18597 A14 2.04629 0.00019 0.00007 0.00083 0.00089 2.04719 A15 2.10356 0.00008 0.00000 0.00075 0.00075 2.10431 A16 2.13333 -0.00027 -0.00007 -0.00158 -0.00164 2.13169 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.003494 0.001800 NO RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-1.014570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003073 0.000000 0.002276 2 6 0 0.001971 0.000000 1.384479 3 6 0 1.160006 0.000000 2.139095 4 6 0 2.386403 0.000000 1.477340 5 6 0 2.361149 0.000000 0.107156 6 6 0 1.227586 0.000000 -0.662960 7 1 0 1.266346 0.000000 -1.743559 8 1 0 3.312464 0.000000 2.035559 9 1 0 1.092321 0.000000 3.217845 10 9 0 -1.179185 0.000000 2.023990 11 1 0 -0.937250 0.000000 -0.530711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382204 0.000000 3 C 2.429916 1.382204 0.000000 4 C 2.802869 2.386239 1.393546 0.000000 5 C 2.360407 2.682774 2.360407 1.370417 0.000000 6 C 1.393546 2.386239 2.802869 2.433874 1.370417 7 H 2.154947 3.373910 3.884110 3.410091 2.150288 8 H 3.884110 3.373910 2.154947 1.081294 2.150288 9 H 3.395047 2.133094 1.080871 2.168871 3.359510 10 F 2.342021 1.343169 2.342021 3.607249 4.025943 11 H 1.080871 2.133094 3.395047 3.883161 3.359510 6 7 8 9 10 6 C 0.000000 7 H 1.081294 0.000000 8 H 3.410091 4.297479 0.000000 9 H 3.883161 4.964454 2.515320 0.000000 10 F 3.607249 4.491664 4.491664 2.566131 0.000000 11 H 2.168871 2.515320 4.964454 4.262725 2.566131 11 11 H 0.000000 Stoichiometry C6H4F(2) Framework group C2V[C2(CCF),SGV(C4H4)] Deg. of freedom 10 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 -1.214958 0.196495 2 6 0 0.000000 0.000000 0.855560 3 6 0 0.000000 1.214958 0.196495 4 6 0 0.000000 1.216937 -1.197049 5 6 0 0.000000 0.000000 -1.827214 6 6 0 0.000000 -1.216937 -1.197049 7 1 0 0.000000 -2.148740 -1.745629 8 1 0 0.000000 2.148740 -1.745629 9 1 0 0.000000 2.131363 0.769630 10 9 0 0.000000 0.000000 2.198729 11 1 0 0.000000 -2.131363 0.769630 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6509664 2.7591060 1.8539216 Standard basis: CC-pVTZ (5D, 7F) There are 118 symmetry adapted cartesian basis functions of A1 symmetry. There are 39 symmetry adapted cartesian basis functions of A2 symmetry. There are 54 symmetry adapted cartesian basis functions of B1 symmetry. There are 94 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 37 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 266 basis functions, 432 primitive gaussians, 305 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 260.8382469948 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 266 RedAO= T EigKep= 8.35D-05 NBF= 99 37 49 81 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 99 37 49 81 Initial guess from the checkpoint file: "/scratch/webmo-5066/567366/Gau-5681.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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 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(UM062X) = -330.785644210 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7620, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369760 0.000000000 -0.000264676 2 6 -0.000877721 0.000000000 0.000475222 3 6 0.000423753 0.000000000 -0.000164953 4 6 -0.000101655 0.000000000 0.000225688 5 6 0.000131933 0.000000000 -0.000071432 6 6 -0.000244553 0.000000000 -0.000038242 7 1 0.000032979 0.000000000 -0.000076304 8 1 0.000081923 0.000000000 0.000014093 9 1 -0.000029162 0.000000000 0.000104380 10 9 0.000316088 0.000000000 -0.000171139 11 1 -0.000103346 0.000000000 -0.000032636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877721 RMS 0.000228390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359445 RMS 0.000106601 Search for a local minimum. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.25D-05 DEPred=-1.01D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-03 DXNew= 5.0454D-01 2.4059D-02 Trust test= 1.23D+00 RLast= 8.02D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.02166 0.02167 0.02199 0.02205 0.02249 Eigenvalues --- 0.02256 0.02280 0.02410 0.15204 0.16000 Eigenvalues --- 0.16000 0.16006 0.21262 0.22000 0.23251 Eigenvalues --- 0.25000 0.35592 0.35648 0.35664 0.35700 Eigenvalues --- 0.39556 0.42243 0.46060 0.47776 0.48719 Eigenvalues --- 0.50244 0.54879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.56062605D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30689 -0.30689 Iteration 1 RMS(Cart)= 0.00024230 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 3.00D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61199 0.00033 0.00064 0.00016 0.00079 2.61278 R2 2.63342 -0.00006 -0.00006 -0.00027 -0.00032 2.63310 R3 2.04255 0.00011 0.00003 0.00030 0.00033 2.04288 R4 2.61199 0.00033 0.00064 0.00016 0.00079 2.61278 R5 2.53822 -0.00036 -0.00126 0.00005 -0.00121 2.53701 R6 2.63342 -0.00006 -0.00006 -0.00027 -0.00032 2.63310 R7 2.04255 0.00011 0.00003 0.00030 0.00033 2.04288 R8 2.58971 0.00016 0.00031 0.00004 0.00035 2.59006 R9 2.04335 0.00008 0.00012 0.00010 0.00022 2.04357 R10 2.58971 0.00016 0.00031 0.00004 0.00035 2.59006 R11 2.04335 0.00008 0.00012 0.00010 0.00022 2.04357 A1 2.06925 0.00010 0.00040 0.00021 0.00061 2.06986 A2 2.08566 -0.00007 -0.00066 0.00008 -0.00058 2.08508 A3 2.12828 -0.00003 0.00025 -0.00028 -0.00003 2.12824 A4 2.14752 -0.00021 -0.00085 -0.00022 -0.00108 2.14645 A5 2.06783 0.00010 0.00043 0.00011 0.00054 2.06837 A6 2.06783 0.00010 0.00043 0.00011 0.00054 2.06837 A7 2.06925 0.00010 0.00040 0.00021 0.00061 2.06986 A8 2.08566 -0.00007 -0.00066 0.00008 -0.00058 2.08508 A9 2.12828 -0.00003 0.00025 -0.00028 -0.00003 2.12824 A10 2.04719 0.00000 0.00027 -0.00028 -0.00001 2.04718 A11 2.10431 0.00003 0.00023 0.00007 0.00030 2.10461 A12 2.13169 -0.00003 -0.00050 0.00021 -0.00029 2.13140 A13 2.18597 0.00002 -0.00050 0.00037 -0.00014 2.18584 A14 2.04719 0.00000 0.00027 -0.00028 -0.00001 2.04718 A15 2.10431 0.00003 0.00023 0.00007 0.00030 2.10461 A16 2.13169 -0.00003 -0.00050 0.00021 -0.00029 2.13140 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-8.918191D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3822 -DE/DX = 0.0003 ! ! R2 R(1,6) 1.3935 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0809 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3822 -DE/DX = 0.0003 ! ! R5 R(2,10) 1.3432 -DE/DX = -0.0004 ! ! R6 R(3,4) 1.3935 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0809 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3704 -DE/DX = 0.0002 ! ! R9 R(4,8) 1.0813 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3704 -DE/DX = 0.0002 ! ! R11 R(6,7) 1.0813 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.5594 -DE/DX = 0.0001 ! ! A2 A(2,1,11) 119.4994 -DE/DX = -0.0001 ! ! A3 A(6,1,11) 121.9412 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.044 -DE/DX = -0.0002 ! ! A5 A(1,2,10) 118.478 -DE/DX = 0.0001 ! ! A6 A(3,2,10) 118.478 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 118.5594 -DE/DX = 0.0001 ! ! A8 A(2,3,9) 119.4994 -DE/DX = -0.0001 ! ! A9 A(4,3,9) 121.9412 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.2951 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.568 -DE/DX = 0.0 ! ! A12 A(5,4,8) 122.137 -DE/DX = 0.0 ! ! A13 A(4,5,6) 125.2471 -DE/DX = 0.0 ! ! A14 A(1,6,5) 117.2951 -DE/DX = 0.0 ! ! A15 A(1,6,7) 120.568 -DE/DX = 0.0 ! ! A16 A(5,6,7) 122.137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 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(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003073 0.000000 0.002276 2 6 0 0.001971 0.000000 1.384479 3 6 0 1.160006 0.000000 2.139095 4 6 0 2.386403 0.000000 1.477340 5 6 0 2.361149 0.000000 0.107156 6 6 0 1.227586 0.000000 -0.662960 7 1 0 1.266346 0.000000 -1.743559 8 1 0 3.312464 0.000000 2.035559 9 1 0 1.092321 0.000000 3.217845 10 9 0 -1.179185 0.000000 2.023990 11 1 0 -0.937250 0.000000 -0.530711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382204 0.000000 3 C 2.429916 1.382204 0.000000 4 C 2.802869 2.386239 1.393546 0.000000 5 C 2.360407 2.682774 2.360407 1.370417 0.000000 6 C 1.393546 2.386239 2.802869 2.433874 1.370417 7 H 2.154947 3.373910 3.884110 3.410091 2.150288 8 H 3.884110 3.373910 2.154947 1.081294 2.150288 9 H 3.395047 2.133094 1.080871 2.168871 3.359510 10 F 2.342021 1.343169 2.342021 3.607249 4.025943 11 H 1.080871 2.133094 3.395047 3.883161 3.359510 6 7 8 9 10 6 C 0.000000 7 H 1.081294 0.000000 8 H 3.410091 4.297479 0.000000 9 H 3.883161 4.964454 2.515320 0.000000 10 F 3.607249 4.491664 4.491664 2.566131 0.000000 11 H 2.168871 2.515320 4.964454 4.262725 2.566131 11 11 H 0.000000 Stoichiometry C6H4F(2) Framework group C2V[C2(CCF),SGV(C4H4)] Deg. of freedom 10 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 -1.214958 0.196495 2 6 0 0.000000 0.000000 0.855560 3 6 0 0.000000 1.214958 0.196495 4 6 0 0.000000 1.216937 -1.197049 5 6 0 0.000000 0.000000 -1.827214 6 6 0 0.000000 -1.216937 -1.197049 7 1 0 0.000000 -2.148740 -1.745629 8 1 0 0.000000 2.148740 -1.745629 9 1 0 0.000000 2.131363 0.769630 10 9 0 0.000000 0.000000 2.198729 11 1 0 0.000000 -2.131363 0.769630 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6509664 2.7591060 1.8539216 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A2) (B2) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -25.25587 -10.63351 -10.57491 -10.56466 -10.56461 Alpha occ. eigenvalues -- -10.56170 -10.56170 -1.37589 -0.98773 -0.87196 Alpha occ. eigenvalues -- -0.85498 -0.72636 -0.70150 -0.63975 -0.58486 Alpha occ. eigenvalues -- -0.57182 -0.54878 -0.52565 -0.51895 -0.49151 Alpha occ. eigenvalues -- -0.45486 -0.42819 -0.32973 -0.31814 -0.31691 Alpha virt. eigenvalues -- 0.00397 0.02378 0.07961 0.09592 0.11736 Alpha virt. eigenvalues -- 0.13459 0.17124 0.19151 0.20763 0.27619 Alpha virt. eigenvalues -- 0.29048 0.29263 0.30405 0.32469 0.34756 Alpha virt. eigenvalues -- 0.35588 0.35800 0.36194 0.37912 0.40710 Alpha virt. eigenvalues -- 0.43204 0.43361 0.43547 0.43549 0.43691 Alpha virt. eigenvalues -- 0.44910 0.47409 0.49744 0.50264 0.50421 Alpha virt. eigenvalues -- 0.52497 0.55223 0.56291 0.60555 0.61054 Alpha virt. eigenvalues -- 0.62085 0.65462 0.66552 0.67393 0.69914 Alpha virt. eigenvalues -- 0.75786 0.77034 0.79061 0.79369 0.79923 Alpha virt. eigenvalues -- 0.79928 0.84068 0.85607 0.88094 0.91351 Alpha virt. eigenvalues -- 0.94276 0.95593 1.02015 1.02974 1.06961 Alpha virt. eigenvalues -- 1.08502 1.08872 1.08995 1.10341 1.12578 Alpha virt. eigenvalues -- 1.13239 1.17249 1.19476 1.23627 1.24917 Alpha virt. eigenvalues -- 1.25045 1.26139 1.28724 1.28859 1.32065 Alpha virt. eigenvalues -- 1.34704 1.37337 1.38656 1.41813 1.43522 Alpha virt. eigenvalues -- 1.45738 1.47542 1.50280 1.51873 1.57194 Alpha virt. eigenvalues -- 1.62299 1.67165 1.76592 1.82496 1.83888 Alpha virt. eigenvalues -- 1.89883 1.91850 2.00584 2.04021 2.04520 Alpha virt. eigenvalues -- 2.08546 2.08803 2.11430 2.16573 2.19037 Alpha virt. eigenvalues -- 2.19063 2.19531 2.27253 2.31374 2.35071 Alpha virt. eigenvalues -- 2.36940 2.39931 2.40288 2.43262 2.46068 Alpha virt. eigenvalues -- 2.47561 2.49036 2.53126 2.56241 2.57166 Alpha virt. eigenvalues -- 2.59152 2.59684 2.63921 2.66456 2.66727 Alpha virt. eigenvalues -- 2.68918 2.70701 2.73730 2.75977 2.78989 Alpha virt. eigenvalues -- 2.79227 2.83441 2.84321 2.87214 2.89094 Alpha virt. eigenvalues -- 2.90148 2.91641 2.94636 2.95358 2.96947 Alpha virt. eigenvalues -- 2.99981 3.01203 3.02090 3.02686 3.04949 Alpha virt. eigenvalues -- 3.05747 3.07214 3.07617 3.09889 3.10505 Alpha virt. eigenvalues -- 3.10981 3.13041 3.15799 3.19777 3.23798 Alpha virt. eigenvalues -- 3.24474 3.28537 3.29682 3.29885 3.31948 Alpha virt. eigenvalues -- 3.34385 3.34725 3.37837 3.38646 3.40905 Alpha virt. eigenvalues -- 3.42423 3.48598 3.52117 3.58762 3.63623 Alpha virt. eigenvalues -- 3.64031 3.64039 3.64286 3.70821 3.70889 Alpha virt. eigenvalues -- 3.73696 3.75079 3.75282 3.77141 3.78556 Alpha virt. eigenvalues -- 3.83568 3.83623 3.83927 3.89558 3.91946 Alpha virt. eigenvalues -- 3.95085 4.04054 4.04601 4.04817 4.05353 Alpha virt. eigenvalues -- 4.07687 4.08510 4.09592 4.21702 4.21803 Alpha virt. eigenvalues -- 4.22389 4.27513 4.28919 4.30697 4.31888 Alpha virt. eigenvalues -- 4.31922 4.34309 4.34329 4.47022 4.52688 Alpha virt. eigenvalues -- 4.53111 4.65716 4.67578 4.68083 4.71213 Alpha virt. eigenvalues -- 4.71921 4.73164 4.84935 4.87865 4.91780 Alpha virt. eigenvalues -- 4.94221 4.96488 4.98827 5.02501 5.06680 Alpha virt. eigenvalues -- 5.23081 5.23437 5.31823 5.41631 5.51200 Alpha virt. eigenvalues -- 5.69490 5.73359 5.77521 5.84334 6.01619 Alpha virt. eigenvalues -- 6.22835 6.49418 6.91434 6.93577 7.02421 Alpha virt. eigenvalues -- 7.10730 7.27770 7.34340 7.68012 8.05879 Alpha virt. eigenvalues -- 8.36442 8.44279 8.78492 8.97751 9.11530 Alpha virt. eigenvalues -- 11.44186 11.71700 12.15389 12.64216 12.97096 Alpha virt. eigenvalues -- 15.13167 Beta occ. eigenvalues -- -25.25601 -10.63389 -10.56526 -10.56473 -10.56401 Beta occ. eigenvalues -- -10.56084 -10.56083 -1.37627 -0.97959 -0.86816 Beta occ. eigenvalues -- -0.84065 -0.72227 -0.68868 -0.63754 -0.57951 Beta occ. eigenvalues -- -0.57337 -0.53536 -0.51528 -0.50918 -0.48566 Beta occ. eigenvalues -- -0.44716 -0.42404 -0.33004 -0.30501 Beta virt. eigenvalues -- -0.05396 0.00321 0.03649 0.07064 0.09409 Beta virt. eigenvalues -- 0.11525 0.13186 0.16651 0.19523 0.19798 Beta virt. eigenvalues -- 0.26991 0.27027 0.28319 0.30410 0.31136 Beta virt. eigenvalues -- 0.34782 0.35109 0.35448 0.35856 0.37709 Beta virt. eigenvalues -- 0.40522 0.41646 0.43457 0.43494 0.43494 Beta virt. eigenvalues -- 0.43667 0.45389 0.46424 0.49540 0.50095 Beta virt. eigenvalues -- 0.50414 0.52295 0.55145 0.55911 0.58097 Beta virt. eigenvalues -- 0.60231 0.62055 0.65147 0.67613 0.68087 Beta virt. eigenvalues -- 0.69951 0.75284 0.77362 0.78651 0.79248 Beta virt. eigenvalues -- 0.80547 0.80608 0.84606 0.85829 0.88014 Beta virt. eigenvalues -- 0.91346 0.94143 0.95406 1.01914 1.03161 Beta virt. eigenvalues -- 1.05701 1.08119 1.08647 1.08842 1.10368 Beta virt. eigenvalues -- 1.12457 1.13247 1.17323 1.19386 1.23357 Beta virt. eigenvalues -- 1.23820 1.24967 1.26198 1.28665 1.28890 Beta virt. eigenvalues -- 1.31640 1.34689 1.37586 1.38664 1.40768 Beta virt. eigenvalues -- 1.43269 1.45991 1.47394 1.50528 1.51717 Beta virt. eigenvalues -- 1.56873 1.62157 1.64727 1.76598 1.81482 Beta virt. eigenvalues -- 1.83907 1.90006 1.92027 2.00708 2.04132 Beta virt. eigenvalues -- 2.05546 2.08519 2.08900 2.11466 2.16144 Beta virt. eigenvalues -- 2.19232 2.19537 2.20247 2.27206 2.31267 Beta virt. eigenvalues -- 2.34950 2.37091 2.40215 2.40511 2.43442 Beta virt. eigenvalues -- 2.46240 2.47782 2.52336 2.53418 2.56916 Beta virt. eigenvalues -- 2.58119 2.59345 2.60204 2.63789 2.67297 Beta virt. eigenvalues -- 2.67627 2.68857 2.71563 2.73692 2.76954 Beta virt. eigenvalues -- 2.78881 2.79082 2.83829 2.85322 2.87232 Beta virt. eigenvalues -- 2.89098 2.90356 2.92595 2.94357 2.94942 Beta virt. eigenvalues -- 2.97462 3.00454 3.01151 3.02307 3.02946 Beta virt. eigenvalues -- 3.05123 3.05791 3.07712 3.09012 3.09874 Beta virt. eigenvalues -- 3.10877 3.11870 3.13948 3.15804 3.20446 Beta virt. eigenvalues -- 3.24304 3.24535 3.29551 3.30094 3.32221 Beta virt. eigenvalues -- 3.32313 3.34412 3.34864 3.39020 3.39874 Beta virt. eigenvalues -- 3.40987 3.43295 3.48847 3.52072 3.58987 Beta virt. eigenvalues -- 3.63467 3.64031 3.64238 3.64250 3.70665 Beta virt. eigenvalues -- 3.72231 3.73727 3.75397 3.75622 3.77285 Beta virt. eigenvalues -- 3.78679 3.83457 3.83777 3.84377 3.89540 Beta virt. eigenvalues -- 3.92629 3.95044 4.04366 4.04500 4.05285 Beta virt. eigenvalues -- 4.05322 4.07941 4.08450 4.10381 4.21562 Beta virt. eigenvalues -- 4.22241 4.22663 4.27443 4.28997 4.30685 Beta virt. eigenvalues -- 4.31941 4.32667 4.34670 4.35033 4.47583 Beta virt. eigenvalues -- 4.52464 4.54271 4.65980 4.67919 4.67933 Beta virt. eigenvalues -- 4.71196 4.71724 4.73569 4.85576 4.87662 Beta virt. eigenvalues -- 4.91846 4.94591 4.96308 4.98728 5.02566 Beta virt. eigenvalues -- 5.06680 5.23314 5.23356 5.31940 5.42137 Beta virt. eigenvalues -- 5.51325 5.69815 5.72970 5.78234 5.85835 Beta virt. eigenvalues -- 6.01662 6.22857 6.49492 6.91423 6.93569 Beta virt. eigenvalues -- 7.02413 7.10737 7.27756 7.34285 7.68004 Beta virt. eigenvalues -- 8.05692 8.36403 8.44236 8.78464 8.97763 Beta virt. eigenvalues -- 9.11496 11.44168 11.71709 12.15390 12.64316 Beta virt. eigenvalues -- 12.97131 15.13038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211376 0.431823 -0.036484 -0.029306 -0.053441 0.359604 2 C 0.431823 4.678415 0.431823 -0.013008 -0.054107 -0.013008 3 C -0.036484 0.431823 5.211376 0.359604 -0.053441 -0.029306 4 C -0.029306 -0.013008 0.359604 5.003576 0.485003 -0.065567 5 C -0.053441 -0.054107 -0.053441 0.485003 5.255796 0.485003 6 C 0.359604 -0.013008 -0.029306 -0.065567 0.485003 5.003576 7 H -0.042176 0.003091 -0.001152 0.004649 -0.041538 0.420936 8 H -0.001152 0.003091 -0.042176 0.420936 -0.041538 0.004649 9 H 0.011677 -0.054012 0.413998 -0.043786 0.008340 -0.002976 10 F -0.074089 0.360587 -0.074089 0.008996 -0.000889 0.008996 11 H 0.413998 -0.054012 0.011677 -0.002976 0.008340 -0.043786 7 8 9 10 11 1 C -0.042176 -0.001152 0.011677 -0.074089 0.413998 2 C 0.003091 0.003091 -0.054012 0.360587 -0.054012 3 C -0.001152 -0.042176 0.413998 -0.074089 0.011677 4 C 0.004649 0.420936 -0.043786 0.008996 -0.002976 5 C -0.041538 -0.041538 0.008340 -0.000889 0.008340 6 C 0.420936 0.004649 -0.002976 0.008996 -0.043786 7 H 0.531424 -0.000212 0.000058 -0.000046 -0.006156 8 H -0.000212 0.531424 -0.006156 -0.000046 0.000058 9 H 0.000058 -0.006156 0.533980 0.001829 -0.000130 10 F -0.000046 -0.000046 0.001829 8.945411 0.001829 11 H -0.006156 0.000058 -0.000130 0.001829 0.533980 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.064107 0.000301 -0.001706 0.001310 -0.012896 0.017593 2 C 0.000301 -0.055745 0.000301 0.010803 -0.020530 0.010803 3 C -0.001706 0.000301 0.064107 0.017593 -0.012896 0.001310 4 C 0.001310 0.010803 0.017593 -0.065793 -0.057206 0.014210 5 C -0.012896 -0.020530 -0.012896 -0.057206 1.208328 -0.057206 6 C 0.017593 0.010803 0.001310 0.014210 -0.057206 -0.065793 7 H -0.004972 -0.000990 0.000420 -0.002408 -0.008219 0.009068 8 H 0.000420 -0.000990 -0.004972 0.009068 -0.008219 -0.002408 9 H 0.001051 -0.003632 0.001794 -0.006808 0.004837 -0.001047 10 F -0.002477 0.008843 -0.002477 0.000652 -0.000843 0.000652 11 H 0.001794 -0.003632 0.001051 -0.001047 0.004837 -0.006808 7 8 9 10 11 1 C -0.004972 0.000420 0.001051 -0.002477 0.001794 2 C -0.000990 -0.000990 -0.003632 0.008843 -0.003632 3 C 0.000420 -0.004972 0.001794 -0.002477 0.001051 4 C -0.002408 0.009068 -0.006808 0.000652 -0.001047 5 C -0.008219 -0.008219 0.004837 -0.000843 0.004837 6 C 0.009068 -0.002408 -0.001047 0.000652 -0.006808 7 H 0.023466 -0.000005 0.000017 0.000002 0.001084 8 H -0.000005 0.023466 0.001084 0.000002 0.000017 9 H 0.000017 0.001084 0.008699 -0.000385 0.000135 10 F 0.000002 0.000002 -0.000385 -0.005318 -0.000385 11 H 0.001084 0.000017 0.000135 -0.000385 0.008699 Mulliken charges and spin densities: 1 2 1 C -0.191830 0.064524 2 C 0.279319 -0.054469 3 C -0.191830 0.064524 4 C -0.128122 -0.079625 5 C 0.002475 1.039987 6 C -0.128122 -0.079625 7 H 0.131120 0.017463 8 H 0.131120 0.017463 9 H 0.137179 0.005745 10 F -0.178488 -0.001733 11 H 0.137179 0.005745 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.054652 0.070269 2 C 0.279319 -0.054469 3 C -0.054652 0.070269 4 C 0.002998 -0.062162 5 C 0.002475 1.039987 6 C 0.002998 -0.062162 10 F -0.178488 -0.001733 Electronic spatial extent (au): = 611.3163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7504 Tot= 0.7504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3657 YY= -32.5810 ZZ= -42.7814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1230 YY= 6.6617 ZZ= -3.5387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.3622 XYY= 0.0000 XXY= 0.0000 XXZ= 9.1431 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.5349 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.0873 YYYY= -259.7779 ZZZZ= -469.8717 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -63.1698 XXZZ= -84.6756 YYZZ= -105.9550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.608382469948D+02 E-N=-1.295130697423D+03 KE= 3.290261446971D+02 Symmetry A1 KE= 2.314685087587D+02 Symmetry A2 KE= 2.207404331959D+00 Symmetry B1 KE= 1.054897620556D+01 Symmetry B2 KE= 8.480125540091D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.05061 56.89507 20.30157 18.97815 2 C(13) -0.01257 -14.13256 -5.04285 -4.71411 3 C(13) 0.05061 56.89507 20.30157 18.97815 4 C(13) 0.01526 17.15682 6.12198 5.72290 5 C(13) 0.47083 529.30335 188.86859 176.55659 6 C(13) 0.01526 17.15682 6.12198 5.72290 7 H(1) 0.01114 49.79618 17.76852 16.61022 8 H(1) 0.01114 49.79618 17.76852 16.61022 9 H(1) 0.00216 9.65460 3.44500 3.22043 10 F(19) 0.00282 11.85300 4.22944 3.95373 11 H(1) 0.00216 9.65460 3.44500 3.22043 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009432 -0.038474 0.047906 2 Atom -0.057773 0.020160 0.037613 3 Atom -0.009432 -0.038474 0.047906 4 Atom -0.100723 0.060150 0.040573 5 Atom -0.394151 -0.564561 0.958712 6 Atom -0.100723 0.060150 0.040573 7 Atom -0.012984 0.023296 -0.010311 8 Atom -0.012984 0.023296 -0.010311 9 Atom -0.005369 0.003071 0.002297 10 Atom -0.050061 0.015082 0.034979 11 Atom -0.005369 0.003071 0.002297 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.007402 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.007402 4 Atom 0.000000 0.000000 0.057897 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.057897 7 Atom 0.000000 0.000000 -0.006592 8 Atom 0.000000 0.000000 0.006592 9 Atom 0.000000 0.000000 0.007265 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 -0.007265 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0391 -5.247 -1.872 -1.750 0.0000 0.9964 0.0848 1 C(13) Bbb -0.0094 -1.266 -0.452 -0.422 1.0000 0.0000 0.0000 Bcc 0.0485 6.513 2.324 2.173 0.0000 -0.0848 0.9964 Baa -0.0578 -7.753 -2.766 -2.586 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0202 2.705 0.965 0.902 0.0000 1.0000 0.0000 Bcc 0.0376 5.047 1.801 1.684 0.0000 0.0000 1.0000 Baa -0.0391 -5.247 -1.872 -1.750 0.0000 0.9964 -0.0848 3 C(13) Bbb -0.0094 -1.266 -0.452 -0.422 1.0000 0.0000 0.0000 Bcc 0.0485 6.513 2.324 2.173 0.0000 0.0848 0.9964 Baa -0.1007 -13.516 -4.823 -4.508 1.0000 0.0000 0.0000 4 C(13) Bbb -0.0084 -1.122 -0.400 -0.374 0.0000 -0.6455 0.7638 Bcc 0.1091 14.638 5.223 4.883 0.0000 0.7638 0.6455 Baa -0.5646 -75.759 -27.033 -25.270 0.0000 1.0000 0.0000 5 C(13) Bbb -0.3942 -52.891 -18.873 -17.643 1.0000 0.0000 0.0000 Bcc 0.9587 128.650 45.906 42.913 0.0000 0.0000 1.0000 Baa -0.1007 -13.516 -4.823 -4.508 1.0000 0.0000 0.0000 6 C(13) Bbb -0.0084 -1.122 -0.400 -0.374 0.0000 0.6455 0.7638 Bcc 0.1091 14.638 5.223 4.883 0.0000 0.7638 -0.6455 Baa -0.0130 -6.928 -2.472 -2.311 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0116 -6.167 -2.201 -2.057 0.0000 0.1858 0.9826 Bcc 0.0245 13.095 4.673 4.368 0.0000 0.9826 -0.1858 Baa -0.0130 -6.928 -2.472 -2.311 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0116 -6.167 -2.201 -2.057 0.0000 -0.1858 0.9826 Bcc 0.0245 13.095 4.673 4.368 0.0000 0.9826 0.1858 Baa -0.0054 -2.864 -1.022 -0.955 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0046 -2.450 -0.874 -0.817 0.0000 -0.6880 0.7257 Bcc 0.0100 5.314 1.896 1.773 0.0000 0.7257 0.6880 Baa -0.0501 -25.142 -8.971 -8.386 1.0000 0.0000 0.0000 10 F(19) Bbb 0.0151 7.575 2.703 2.527 0.0000 1.0000 0.0000 Bcc 0.0350 17.567 6.268 5.860 0.0000 0.0000 1.0000 Baa -0.0054 -2.864 -1.022 -0.955 1.0000 0.0000 0.0000 11 H(1) Bbb -0.0046 -2.450 -0.874 -0.817 0.0000 0.6880 0.7257 Bcc 0.0100 5.314 1.896 1.773 0.0000 0.7257 -0.6880 --------------------------------------------------------------------------------- B after Tr= -0.003451 0.000000 0.001868 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,4,B7,3,A6,2,D5,0 H,3,B8,2,A7,1,D6,0 F,2,B9,1,A8,6,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.3822043 B2=1.3822043 B3=1.39354551 B4=1.37041719 B5=1.37041719 B6=1.08129425 B7=1.08129425 B8=1.08087079 B9=1.34316922 B10=1.08087079 A1=123.04398173 A2=118.55937418 A3=117.29506549 A4=125.24713894 A5=122.13695725 A6=120.56797726 A7=119.499434 A8=118.47800914 A9=119.499434 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. 1\1\GINC-COMPUTE-0-42\FOpt\UM062X\CC-pVTZ\C6H4F1(2)\ZDANOVSKAIA\25-May -2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\Fluorobenzene ra dical (C6H4F)\\0,2\C,0.0030730416,0.,0.0022755766\C,0.001970985,0.,1.3 844794338\C,1.1600055346,0.,2.1390950309\C,2.3864026895,0.,1.477340469 5\C,2.361148899,0.,0.1071559894\C,1.2275857534,0.,-0.6629594945\H,1.26 63462315,0.,-1.7435588104\H,3.3124639275,0.,2.0355589211\H,1.092321029 2,0.,3.2178445207\F,-1.1791852773,0.,2.0239897379\H,-0.9372495994,0.,- 0.5307112759\\Version=EM64L-G09RevD.01\State=2-A1\HF=-330.7856442\S2=0 .761954\S2-1=0.\S2A=0.750064\RMSD=6.821e-09\RMSF=2.284e-04\Dipole=0.25 96351,0.,-0.1405735\Quadrupole=-0.9117657,-2.3218847,3.2336504,0.,3.17 5244,0.\PG=C02V [C2(C1C1F1),SGV(C4H4)]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 19 minutes 9.2 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 10:18:47 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-5066/567366/Gau-5681.chk" ----------------------------- Fluorobenzene radical (C6H4F) ----------------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.0030730608,0.,0.0022755617 C,0,0.0019710042,0.,1.3844794189 C,0,1.1600055539,0.,2.139095016 C,0,2.3864027088,0.,1.4773404546 C,0,2.3611489182,0.,0.1071559745 C,0,1.2275857726,0.,-0.6629595093 H,0,1.2663462508,0.,-1.7435588252 H,0,3.3124639467,0.,2.0355589062 H,0,1.0923210484,0.,3.2178445058 F,0,-1.179185258,0.,2.0239897231 H,0,-0.9372495801,0.,-0.5307112907 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3822 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3935 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0809 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3822 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.3432 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3935 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0809 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3704 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0813 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3704 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0813 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5594 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 119.4994 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 121.9412 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.044 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 118.478 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 118.478 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.5594 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.4994 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.9412 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.2951 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.568 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 122.137 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 125.2471 calculate D2E/DX2 analytically ! ! A14 A(1,6,5) 117.2951 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 120.568 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 122.137 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,10) 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(11,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(8,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.003073 0.000000 0.002276 2 6 0 0.001971 0.000000 1.384479 3 6 0 1.160006 0.000000 2.139095 4 6 0 2.386403 0.000000 1.477340 5 6 0 2.361149 0.000000 0.107156 6 6 0 1.227586 0.000000 -0.662960 7 1 0 1.266346 0.000000 -1.743559 8 1 0 3.312464 0.000000 2.035559 9 1 0 1.092321 0.000000 3.217845 10 9 0 -1.179185 0.000000 2.023990 11 1 0 -0.937250 0.000000 -0.530711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382204 0.000000 3 C 2.429916 1.382204 0.000000 4 C 2.802869 2.386239 1.393546 0.000000 5 C 2.360407 2.682774 2.360407 1.370417 0.000000 6 C 1.393546 2.386239 2.802869 2.433874 1.370417 7 H 2.154947 3.373910 3.884110 3.410091 2.150288 8 H 3.884110 3.373910 2.154947 1.081294 2.150288 9 H 3.395047 2.133094 1.080871 2.168871 3.359510 10 F 2.342021 1.343169 2.342021 3.607249 4.025943 11 H 1.080871 2.133094 3.395047 3.883161 3.359510 6 7 8 9 10 6 C 0.000000 7 H 1.081294 0.000000 8 H 3.410091 4.297479 0.000000 9 H 3.883161 4.964454 2.515320 0.000000 10 F 3.607249 4.491664 4.491664 2.566131 0.000000 11 H 2.168871 2.515320 4.964454 4.262725 2.566131 11 11 H 0.000000 Stoichiometry C6H4F(2) Framework group C2V[C2(CCF),SGV(C4H4)] Deg. of freedom 10 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 -1.214958 0.196495 2 6 0 0.000000 0.000000 0.855560 3 6 0 0.000000 1.214958 0.196495 4 6 0 0.000000 1.216937 -1.197049 5 6 0 0.000000 0.000000 -1.827214 6 6 0 0.000000 -1.216937 -1.197049 7 1 0 0.000000 -2.148740 -1.745629 8 1 0 0.000000 2.148740 -1.745629 9 1 0 0.000000 2.131363 0.769630 10 9 0 0.000000 0.000000 2.198729 11 1 0 0.000000 -2.131363 0.769630 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6509664 2.7591060 1.8539216 Standard basis: CC-pVTZ (5D, 7F) There are 118 symmetry adapted cartesian basis functions of A1 symmetry. There are 39 symmetry adapted cartesian basis functions of A2 symmetry. There are 54 symmetry adapted cartesian basis functions of B1 symmetry. There are 94 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 37 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 266 basis functions, 432 primitive gaussians, 305 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 260.8382469948 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 266 RedAO= T EigKep= 8.35D-05 NBF= 99 37 49 81 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 99 37 49 81 Initial guess from the checkpoint file: "/scratch/webmo-5066/567366/Gau-5681.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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A2) (B2) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 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(UM062X) = -330.785644210 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7620, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 266 NBasis= 266 NAE= 25 NBE= 24 NFC= 0 NFV= 0 NROrb= 266 NOA= 25 NOB= 24 NVA= 241 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.27953220D+02 **** Warning!!: The largest beta MO coefficient is 0.27149315D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 4.93D-14 4.17D-09 XBig12= 1.11D+02 4.83D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.93D-14 4.17D-09 XBig12= 1.74D+01 1.20D+00. 24 vectors produced by pass 2 Test12= 4.93D-14 4.17D-09 XBig12= 4.51D-01 1.70D-01. 24 vectors produced by pass 3 Test12= 4.93D-14 4.17D-09 XBig12= 9.96D-03 2.17D-02. 24 vectors produced by pass 4 Test12= 4.93D-14 4.17D-09 XBig12= 2.13D-04 3.83D-03. 24 vectors produced by pass 5 Test12= 4.93D-14 4.17D-09 XBig12= 5.71D-06 4.81D-04. 24 vectors produced by pass 6 Test12= 4.93D-14 4.17D-09 XBig12= 8.80D-08 4.19D-05. 21 vectors produced by pass 7 Test12= 4.93D-14 4.17D-09 XBig12= 1.01D-09 4.22D-06. 10 vectors produced by pass 8 Test12= 4.93D-14 4.17D-09 XBig12= 7.85D-12 3.36D-07. 3 vectors produced by pass 9 Test12= 4.93D-14 4.17D-09 XBig12= 6.48D-14 3.53D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 202 with 24 vectors. Isotropic polarizability for W= 0.000000 60.46 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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A2) (B2) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -25.25587 -10.63351 -10.57491 -10.56466 -10.56461 Alpha occ. eigenvalues -- -10.56170 -10.56170 -1.37589 -0.98773 -0.87196 Alpha occ. eigenvalues -- -0.85498 -0.72636 -0.70150 -0.63975 -0.58486 Alpha occ. eigenvalues -- -0.57182 -0.54878 -0.52565 -0.51895 -0.49151 Alpha occ. eigenvalues -- -0.45486 -0.42819 -0.32973 -0.31814 -0.31691 Alpha virt. eigenvalues -- 0.00397 0.02378 0.07961 0.09592 0.11736 Alpha virt. eigenvalues -- 0.13459 0.17124 0.19151 0.20763 0.27619 Alpha virt. eigenvalues -- 0.29048 0.29263 0.30405 0.32469 0.34756 Alpha virt. eigenvalues -- 0.35588 0.35800 0.36194 0.37912 0.40710 Alpha virt. eigenvalues -- 0.43204 0.43361 0.43547 0.43549 0.43691 Alpha virt. eigenvalues -- 0.44910 0.47409 0.49744 0.50264 0.50421 Alpha virt. eigenvalues -- 0.52497 0.55223 0.56291 0.60555 0.61054 Alpha virt. eigenvalues -- 0.62085 0.65462 0.66552 0.67393 0.69914 Alpha virt. eigenvalues -- 0.75786 0.77034 0.79061 0.79369 0.79923 Alpha virt. eigenvalues -- 0.79928 0.84068 0.85607 0.88094 0.91351 Alpha virt. eigenvalues -- 0.94276 0.95593 1.02015 1.02974 1.06961 Alpha virt. eigenvalues -- 1.08502 1.08872 1.08995 1.10341 1.12578 Alpha virt. eigenvalues -- 1.13239 1.17249 1.19476 1.23627 1.24917 Alpha virt. eigenvalues -- 1.25045 1.26139 1.28724 1.28859 1.32065 Alpha virt. eigenvalues -- 1.34704 1.37337 1.38656 1.41813 1.43522 Alpha virt. eigenvalues -- 1.45738 1.47542 1.50280 1.51873 1.57194 Alpha virt. eigenvalues -- 1.62299 1.67165 1.76592 1.82496 1.83888 Alpha virt. eigenvalues -- 1.89883 1.91850 2.00584 2.04021 2.04520 Alpha virt. eigenvalues -- 2.08546 2.08803 2.11430 2.16573 2.19037 Alpha virt. eigenvalues -- 2.19063 2.19531 2.27253 2.31374 2.35071 Alpha virt. eigenvalues -- 2.36940 2.39931 2.40288 2.43262 2.46068 Alpha virt. eigenvalues -- 2.47561 2.49036 2.53126 2.56241 2.57166 Alpha virt. eigenvalues -- 2.59152 2.59684 2.63921 2.66456 2.66727 Alpha virt. eigenvalues -- 2.68918 2.70701 2.73730 2.75977 2.78989 Alpha virt. eigenvalues -- 2.79227 2.83441 2.84321 2.87214 2.89094 Alpha virt. eigenvalues -- 2.90148 2.91641 2.94636 2.95358 2.96947 Alpha virt. eigenvalues -- 2.99981 3.01204 3.02090 3.02686 3.04949 Alpha virt. eigenvalues -- 3.05747 3.07214 3.07617 3.09889 3.10505 Alpha virt. eigenvalues -- 3.10981 3.13041 3.15799 3.19777 3.23798 Alpha virt. eigenvalues -- 3.24474 3.28537 3.29682 3.29885 3.31948 Alpha virt. eigenvalues -- 3.34385 3.34725 3.37837 3.38646 3.40905 Alpha virt. eigenvalues -- 3.42423 3.48598 3.52117 3.58762 3.63623 Alpha virt. eigenvalues -- 3.64031 3.64039 3.64286 3.70821 3.70889 Alpha virt. eigenvalues -- 3.73696 3.75079 3.75282 3.77141 3.78556 Alpha virt. eigenvalues -- 3.83568 3.83623 3.83927 3.89558 3.91946 Alpha virt. eigenvalues -- 3.95085 4.04054 4.04601 4.04817 4.05353 Alpha virt. eigenvalues -- 4.07687 4.08510 4.09592 4.21702 4.21803 Alpha virt. eigenvalues -- 4.22389 4.27513 4.28919 4.30697 4.31888 Alpha virt. eigenvalues -- 4.31922 4.34309 4.34329 4.47022 4.52688 Alpha virt. eigenvalues -- 4.53111 4.65716 4.67578 4.68083 4.71213 Alpha virt. eigenvalues -- 4.71921 4.73164 4.84935 4.87865 4.91780 Alpha virt. eigenvalues -- 4.94221 4.96488 4.98827 5.02501 5.06680 Alpha virt. eigenvalues -- 5.23081 5.23437 5.31823 5.41631 5.51200 Alpha virt. eigenvalues -- 5.69490 5.73359 5.77521 5.84334 6.01619 Alpha virt. eigenvalues -- 6.22835 6.49418 6.91434 6.93577 7.02421 Alpha virt. eigenvalues -- 7.10730 7.27770 7.34340 7.68012 8.05879 Alpha virt. eigenvalues -- 8.36442 8.44279 8.78492 8.97751 9.11530 Alpha virt. eigenvalues -- 11.44186 11.71700 12.15389 12.64216 12.97096 Alpha virt. eigenvalues -- 15.13167 Beta occ. eigenvalues -- -25.25601 -10.63389 -10.56526 -10.56473 -10.56401 Beta occ. eigenvalues -- -10.56084 -10.56083 -1.37627 -0.97959 -0.86816 Beta occ. eigenvalues -- -0.84065 -0.72227 -0.68868 -0.63754 -0.57951 Beta occ. eigenvalues -- -0.57337 -0.53536 -0.51528 -0.50918 -0.48566 Beta occ. eigenvalues -- -0.44716 -0.42404 -0.33004 -0.30501 Beta virt. eigenvalues -- -0.05396 0.00321 0.03649 0.07064 0.09409 Beta virt. eigenvalues -- 0.11525 0.13186 0.16651 0.19523 0.19798 Beta virt. eigenvalues -- 0.26991 0.27027 0.28319 0.30410 0.31136 Beta virt. eigenvalues -- 0.34782 0.35109 0.35448 0.35856 0.37709 Beta virt. eigenvalues -- 0.40522 0.41646 0.43457 0.43494 0.43494 Beta virt. eigenvalues -- 0.43667 0.45389 0.46424 0.49540 0.50095 Beta virt. eigenvalues -- 0.50414 0.52295 0.55145 0.55911 0.58097 Beta virt. eigenvalues -- 0.60231 0.62055 0.65147 0.67613 0.68087 Beta virt. eigenvalues -- 0.69951 0.75284 0.77362 0.78651 0.79248 Beta virt. eigenvalues -- 0.80547 0.80608 0.84606 0.85829 0.88014 Beta virt. eigenvalues -- 0.91346 0.94143 0.95406 1.01914 1.03161 Beta virt. eigenvalues -- 1.05701 1.08119 1.08647 1.08842 1.10368 Beta virt. eigenvalues -- 1.12457 1.13247 1.17323 1.19386 1.23357 Beta virt. eigenvalues -- 1.23820 1.24967 1.26198 1.28665 1.28890 Beta virt. eigenvalues -- 1.31640 1.34689 1.37586 1.38664 1.40768 Beta virt. eigenvalues -- 1.43269 1.45991 1.47394 1.50528 1.51717 Beta virt. eigenvalues -- 1.56873 1.62157 1.64727 1.76598 1.81482 Beta virt. eigenvalues -- 1.83907 1.90006 1.92027 2.00708 2.04132 Beta virt. eigenvalues -- 2.05546 2.08519 2.08900 2.11466 2.16144 Beta virt. eigenvalues -- 2.19232 2.19537 2.20247 2.27206 2.31267 Beta virt. eigenvalues -- 2.34950 2.37091 2.40215 2.40511 2.43442 Beta virt. eigenvalues -- 2.46240 2.47782 2.52336 2.53418 2.56916 Beta virt. eigenvalues -- 2.58119 2.59345 2.60204 2.63789 2.67297 Beta virt. eigenvalues -- 2.67627 2.68857 2.71563 2.73693 2.76954 Beta virt. eigenvalues -- 2.78881 2.79082 2.83829 2.85322 2.87232 Beta virt. eigenvalues -- 2.89098 2.90356 2.92595 2.94357 2.94942 Beta virt. eigenvalues -- 2.97462 3.00454 3.01151 3.02307 3.02946 Beta virt. eigenvalues -- 3.05123 3.05791 3.07712 3.09012 3.09874 Beta virt. eigenvalues -- 3.10877 3.11870 3.13948 3.15804 3.20446 Beta virt. eigenvalues -- 3.24304 3.24535 3.29551 3.30094 3.32221 Beta virt. eigenvalues -- 3.32313 3.34412 3.34864 3.39020 3.39874 Beta virt. eigenvalues -- 3.40987 3.43295 3.48847 3.52072 3.58987 Beta virt. eigenvalues -- 3.63467 3.64031 3.64238 3.64250 3.70665 Beta virt. eigenvalues -- 3.72231 3.73727 3.75397 3.75622 3.77285 Beta virt. eigenvalues -- 3.78679 3.83457 3.83777 3.84377 3.89540 Beta virt. eigenvalues -- 3.92629 3.95044 4.04366 4.04500 4.05285 Beta virt. eigenvalues -- 4.05322 4.07941 4.08450 4.10381 4.21562 Beta virt. eigenvalues -- 4.22241 4.22663 4.27443 4.28997 4.30685 Beta virt. eigenvalues -- 4.31941 4.32667 4.34670 4.35033 4.47583 Beta virt. eigenvalues -- 4.52464 4.54271 4.65980 4.67919 4.67933 Beta virt. eigenvalues -- 4.71196 4.71724 4.73569 4.85576 4.87662 Beta virt. eigenvalues -- 4.91846 4.94591 4.96308 4.98728 5.02567 Beta virt. eigenvalues -- 5.06680 5.23314 5.23356 5.31940 5.42137 Beta virt. eigenvalues -- 5.51325 5.69815 5.72970 5.78234 5.85835 Beta virt. eigenvalues -- 6.01662 6.22857 6.49492 6.91423 6.93569 Beta virt. eigenvalues -- 7.02413 7.10737 7.27756 7.34285 7.68004 Beta virt. eigenvalues -- 8.05692 8.36403 8.44236 8.78464 8.97763 Beta virt. eigenvalues -- 9.11496 11.44168 11.71709 12.15390 12.64316 Beta virt. eigenvalues -- 12.97131 15.13038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211375 0.431823 -0.036484 -0.029306 -0.053441 0.359605 2 C 0.431823 4.678416 0.431823 -0.013008 -0.054107 -0.013008 3 C -0.036484 0.431823 5.211375 0.359605 -0.053441 -0.029306 4 C -0.029306 -0.013008 0.359605 5.003576 0.485002 -0.065567 5 C -0.053441 -0.054107 -0.053441 0.485002 5.255797 0.485002 6 C 0.359605 -0.013008 -0.029306 -0.065567 0.485002 5.003576 7 H -0.042176 0.003091 -0.001152 0.004649 -0.041538 0.420936 8 H -0.001152 0.003091 -0.042176 0.420936 -0.041538 0.004649 9 H 0.011677 -0.054012 0.413998 -0.043786 0.008340 -0.002976 10 F -0.074089 0.360587 -0.074089 0.008996 -0.000889 0.008996 11 H 0.413998 -0.054012 0.011677 -0.002976 0.008340 -0.043786 7 8 9 10 11 1 C -0.042176 -0.001152 0.011677 -0.074089 0.413998 2 C 0.003091 0.003091 -0.054012 0.360587 -0.054012 3 C -0.001152 -0.042176 0.413998 -0.074089 0.011677 4 C 0.004649 0.420936 -0.043786 0.008996 -0.002976 5 C -0.041538 -0.041538 0.008340 -0.000889 0.008340 6 C 0.420936 0.004649 -0.002976 0.008996 -0.043786 7 H 0.531425 -0.000212 0.000058 -0.000046 -0.006156 8 H -0.000212 0.531425 -0.006156 -0.000046 0.000058 9 H 0.000058 -0.006156 0.533980 0.001829 -0.000130 10 F -0.000046 -0.000046 0.001829 8.945411 0.001829 11 H -0.006156 0.000058 -0.000130 0.001829 0.533980 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.064109 0.000301 -0.001706 0.001310 -0.012896 0.017593 2 C 0.000301 -0.055747 0.000301 0.010803 -0.020530 0.010803 3 C -0.001706 0.000301 0.064109 0.017593 -0.012896 0.001310 4 C 0.001310 0.010803 0.017593 -0.065795 -0.057206 0.014210 5 C -0.012896 -0.020530 -0.012896 -0.057206 1.208329 -0.057206 6 C 0.017593 0.010803 0.001310 0.014210 -0.057206 -0.065795 7 H -0.004972 -0.000990 0.000420 -0.002408 -0.008219 0.009068 8 H 0.000420 -0.000990 -0.004972 0.009068 -0.008219 -0.002408 9 H 0.001051 -0.003632 0.001793 -0.006808 0.004837 -0.001047 10 F -0.002477 0.008843 -0.002477 0.000652 -0.000843 0.000652 11 H 0.001793 -0.003632 0.001051 -0.001047 0.004837 -0.006808 7 8 9 10 11 1 C -0.004972 0.000420 0.001051 -0.002477 0.001793 2 C -0.000990 -0.000990 -0.003632 0.008843 -0.003632 3 C 0.000420 -0.004972 0.001793 -0.002477 0.001051 4 C -0.002408 0.009068 -0.006808 0.000652 -0.001047 5 C -0.008219 -0.008219 0.004837 -0.000843 0.004837 6 C 0.009068 -0.002408 -0.001047 0.000652 -0.006808 7 H 0.023467 -0.000005 0.000017 0.000002 0.001084 8 H -0.000005 0.023467 0.001084 0.000002 0.000017 9 H 0.000017 0.001084 0.008699 -0.000385 0.000135 10 F 0.000002 0.000002 -0.000385 -0.005318 -0.000385 11 H 0.001084 0.000017 0.000135 -0.000385 0.008699 Mulliken charges and spin densities: 1 2 1 C -0.191830 0.064526 2 C 0.279319 -0.054471 3 C -0.191830 0.064526 4 C -0.128121 -0.079627 5 C 0.002475 1.039989 6 C -0.128121 -0.079627 7 H 0.131120 0.017463 8 H 0.131120 0.017463 9 H 0.137178 0.005745 10 F -0.178488 -0.001733 11 H 0.137178 0.005745 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.054651 0.070271 2 C 0.279319 -0.054471 3 C -0.054651 0.070271 4 C 0.002999 -0.062164 5 C 0.002475 1.039989 6 C 0.002999 -0.062164 10 F -0.178488 -0.001733 APT charges: 1 1 C -0.090199 2 C 0.524232 3 C -0.090199 4 C 0.002892 5 C -0.121591 6 C 0.002892 7 H 0.076063 8 H 0.076063 9 H 0.074013 10 F -0.528178 11 H 0.074013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016186 2 C 0.524232 3 C -0.016186 4 C 0.078955 5 C -0.121591 6 C 0.078955 10 F -0.528178 Electronic spatial extent (au): = 611.3163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7504 Tot= 0.7504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3657 YY= -32.5810 ZZ= -42.7814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1230 YY= 6.6617 ZZ= -3.5387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.3623 XYY= 0.0000 XXY= 0.0000 XXZ= 9.1431 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.5349 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.0873 YYYY= -259.7779 ZZZZ= -469.8718 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -63.1698 XXZZ= -84.6756 YYZZ= -105.9551 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.608382469948D+02 E-N=-1.295130693560D+03 KE= 3.290261435921D+02 Symmetry A1 KE= 2.314685084335D+02 Symmetry A2 KE= 2.207404098950D+00 Symmetry B1 KE= 1.054897647888D+01 Symmetry B2 KE= 8.480125458078D+01 Exact polarizability: 33.683 0.000 75.518 0.000 0.000 72.169 Approx polarizability: 45.830 0.000 100.642 0.000 0.000 97.677 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.05061 56.89557 20.30175 18.97832 2 C(13) -0.01257 -14.13321 -5.04308 -4.71433 3 C(13) 0.05061 56.89557 20.30175 18.97832 4 C(13) 0.01526 17.15629 6.12179 5.72272 5 C(13) 0.47083 529.30371 188.86872 176.55671 6 C(13) 0.01526 17.15629 6.12179 5.72272 7 H(1) 0.01114 49.79634 17.76857 16.61027 8 H(1) 0.01114 49.79634 17.76857 16.61027 9 H(1) 0.00216 9.65447 3.44495 3.22038 10 F(19) 0.00282 11.85284 4.22939 3.95368 11 H(1) 0.00216 9.65447 3.44495 3.22038 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009431 -0.038475 0.047906 2 Atom -0.057774 0.020161 0.037614 3 Atom -0.009431 -0.038475 0.047906 4 Atom -0.100724 0.060150 0.040573 5 Atom -0.394150 -0.564561 0.958712 6 Atom -0.100724 0.060150 0.040573 7 Atom -0.012984 0.023296 -0.010311 8 Atom -0.012984 0.023296 -0.010311 9 Atom -0.005369 0.003071 0.002297 10 Atom -0.050062 0.015082 0.034980 11 Atom -0.005369 0.003071 0.002297 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.007402 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.007402 4 Atom 0.000000 0.000000 0.057897 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.057897 7 Atom 0.000000 0.000000 -0.006592 8 Atom 0.000000 0.000000 0.006592 9 Atom 0.000000 0.000000 0.007265 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 -0.007265 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0391 -5.247 -1.872 -1.750 0.0000 0.9964 0.0848 1 C(13) Bbb -0.0094 -1.266 -0.452 -0.422 1.0000 0.0000 0.0000 Bcc 0.0485 6.513 2.324 2.172 0.0000 -0.0848 0.9964 Baa -0.0578 -7.753 -2.766 -2.586 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0202 2.705 0.965 0.902 0.0000 1.0000 0.0000 Bcc 0.0376 5.047 1.801 1.684 0.0000 0.0000 1.0000 Baa -0.0391 -5.247 -1.872 -1.750 0.0000 0.9964 -0.0848 3 C(13) Bbb -0.0094 -1.266 -0.452 -0.422 1.0000 0.0000 0.0000 Bcc 0.0485 6.513 2.324 2.172 0.0000 0.0848 0.9964 Baa -0.1007 -13.516 -4.823 -4.508 1.0000 0.0000 0.0000 4 C(13) Bbb -0.0084 -1.121 -0.400 -0.374 0.0000 -0.6455 0.7638 Bcc 0.1091 14.638 5.223 4.883 0.0000 0.7638 0.6455 Baa -0.5646 -75.759 -27.033 -25.270 0.0000 1.0000 0.0000 5 C(13) Bbb -0.3942 -52.891 -18.873 -17.643 1.0000 0.0000 0.0000 Bcc 0.9587 128.650 45.905 42.913 0.0000 0.0000 1.0000 Baa -0.1007 -13.516 -4.823 -4.508 1.0000 0.0000 0.0000 6 C(13) Bbb -0.0084 -1.121 -0.400 -0.374 0.0000 0.6455 0.7638 Bcc 0.1091 14.638 5.223 4.883 0.0000 0.7638 -0.6455 Baa -0.0130 -6.928 -2.472 -2.311 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0116 -6.167 -2.201 -2.057 0.0000 0.1858 0.9826 Bcc 0.0245 13.095 4.673 4.368 0.0000 0.9826 -0.1858 Baa -0.0130 -6.928 -2.472 -2.311 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0116 -6.167 -2.201 -2.057 0.0000 -0.1858 0.9826 Bcc 0.0245 13.095 4.673 4.368 0.0000 0.9826 0.1858 Baa -0.0054 -2.864 -1.022 -0.955 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0046 -2.450 -0.874 -0.817 0.0000 -0.6880 0.7257 Bcc 0.0100 5.314 1.896 1.773 0.0000 0.7257 0.6880 Baa -0.0501 -25.142 -8.971 -8.387 1.0000 0.0000 0.0000 10 F(19) Bbb 0.0151 7.575 2.703 2.527 0.0000 1.0000 0.0000 Bcc 0.0350 17.568 6.269 5.860 0.0000 0.0000 1.0000 Baa -0.0054 -2.864 -1.022 -0.955 1.0000 0.0000 0.0000 11 H(1) Bbb -0.0046 -2.450 -0.874 -0.817 0.0000 0.6880 0.7257 Bcc 0.0100 5.314 1.896 1.773 0.0000 0.7257 -0.6880 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.2501 -0.0009 0.0006 0.0009 13.9071 38.6982 Low frequencies --- 258.9102 412.0484 420.7949 Diagonal vibrational polarizability: 5.6596258 0.6342011 4.3575850 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 B2 A2 Frequencies -- 258.8887 412.0481 420.7938 Red. masses -- 7.9258 6.1824 2.9219 Frc consts -- 0.3130 0.6184 0.3048 IR Inten -- 1.4459 2.4407 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.00 0.00 0.00 0.25 0.06 -0.21 0.00 0.00 2 6 0.22 0.00 0.00 0.00 0.25 0.00 0.00 0.00 0.00 3 6 0.35 0.00 0.00 0.00 0.25 -0.06 0.21 0.00 0.00 4 6 -0.03 0.00 0.00 0.00 -0.04 -0.11 -0.20 0.00 0.00 5 6 -0.38 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 0.00 0.00 -0.04 0.11 0.20 0.00 0.00 7 1 -0.12 0.00 0.00 0.00 -0.14 0.28 0.48 0.00 0.00 8 1 -0.12 0.00 0.00 0.00 -0.14 -0.28 -0.48 0.00 0.00 9 1 0.46 0.00 0.00 0.00 0.38 -0.27 0.43 0.00 0.00 10 9 -0.34 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 11 1 0.46 0.00 0.00 0.00 0.38 0.27 -0.43 0.00 0.00 4 5 6 B1 A1 B2 Frequencies -- 498.8934 530.8469 612.4550 Red. masses -- 2.8267 9.8071 7.2147 Frc consts -- 0.4145 1.6283 1.5945 IR Inten -- 19.3055 1.9402 0.2124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.18 0.09 0.00 0.18 -0.27 2 6 0.27 0.00 0.00 0.00 0.00 -0.30 0.00 0.12 0.00 3 6 0.00 0.00 0.00 0.00 0.18 0.09 0.00 0.18 0.27 4 6 -0.13 0.00 0.00 0.00 0.17 0.15 0.00 -0.25 0.30 5 6 0.23 0.00 0.00 0.00 0.00 0.46 0.00 -0.13 0.00 6 6 -0.13 0.00 0.00 0.00 -0.17 0.15 0.00 -0.25 -0.30 7 1 -0.54 0.00 0.00 0.00 -0.03 -0.08 0.00 -0.32 -0.17 8 1 -0.54 0.00 0.00 0.00 0.03 -0.08 0.00 -0.32 0.17 9 1 -0.35 0.00 0.00 0.00 -0.01 0.39 0.00 0.25 0.16 10 9 -0.06 0.00 0.00 0.00 0.00 -0.43 0.00 0.10 0.00 11 1 -0.35 0.00 0.00 0.00 0.01 0.39 0.00 0.25 -0.16 7 8 9 B1 A1 A2 Frequencies -- 705.6351 818.8673 833.5522 Red. masses -- 3.2905 6.1014 1.2436 Frc consts -- 0.9653 2.4105 0.5091 IR Inten -- 0.9727 27.6924 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.00 0.00 -0.15 -0.12 -0.07 0.00 0.00 2 6 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.14 0.00 0.00 0.00 0.15 -0.12 0.07 0.00 0.00 4 6 0.16 0.00 0.00 0.00 0.25 -0.19 0.08 0.00 0.00 5 6 -0.22 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 6 6 0.16 0.00 0.00 0.00 -0.25 -0.19 -0.08 0.00 0.00 7 1 0.19 0.00 0.00 0.00 -0.06 -0.52 0.49 0.00 0.00 8 1 0.19 0.00 0.00 0.00 0.06 -0.52 -0.49 0.00 0.00 9 1 -0.60 0.00 0.00 0.00 0.13 -0.07 -0.50 0.00 0.00 10 9 -0.02 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 11 1 -0.60 0.00 0.00 0.00 -0.13 -0.07 0.50 0.00 0.00 10 11 12 B1 B1 A2 Frequencies -- 837.2999 967.6981 987.6697 Red. masses -- 1.5490 1.3900 1.3627 Frc consts -- 0.6398 0.7669 0.7832 IR Inten -- 74.2579 3.0851 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.10 0.00 0.00 0.09 0.00 0.00 2 6 -0.14 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.00 0.00 0.10 0.00 0.00 -0.09 0.00 0.00 4 6 0.09 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 5 6 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.09 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 7 1 -0.58 0.00 0.00 0.43 0.00 0.00 0.49 0.00 0.00 8 1 -0.58 0.00 0.00 0.43 0.00 0.00 -0.49 0.00 0.00 9 1 -0.37 0.00 0.00 -0.55 0.00 0.00 0.49 0.00 0.00 10 9 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.37 0.00 0.00 -0.55 0.00 0.00 -0.49 0.00 0.00 13 14 15 A1 A1 B2 Frequencies -- 1013.9595 1057.4162 1098.7510 Red. masses -- 6.1606 1.9684 1.2831 Frc consts -- 3.7318 1.2967 0.9126 IR Inten -- 0.7954 4.2477 8.5373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.39 -0.16 0.00 0.03 0.05 0.00 -0.02 0.08 2 6 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.01 0.00 3 6 0.00 -0.39 -0.16 0.00 -0.03 0.05 0.00 -0.02 -0.08 4 6 0.00 0.05 -0.01 0.00 0.17 -0.03 0.00 -0.02 0.07 5 6 0.00 0.00 0.33 0.00 0.00 -0.16 0.00 0.02 0.00 6 6 0.00 -0.05 -0.01 0.00 -0.17 -0.03 0.00 -0.02 -0.07 7 1 0.00 -0.14 0.17 0.00 -0.36 0.28 0.00 0.18 -0.42 8 1 0.00 0.14 0.17 0.00 0.36 0.28 0.00 0.18 0.42 9 1 0.00 -0.46 -0.07 0.00 -0.26 0.43 0.00 0.22 -0.48 10 9 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 -0.01 0.00 11 1 0.00 0.46 -0.07 0.00 0.26 0.43 0.00 0.22 0.48 16 17 18 A1 A1 B2 Frequencies -- 1161.6993 1282.0942 1294.5168 Red. masses -- 1.1225 4.4208 1.2795 Frc consts -- 0.8925 4.2815 1.2633 IR Inten -- 6.2046 89.5215 0.1843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.04 0.13 0.00 -0.01 0.00 2 6 0.00 0.00 0.03 0.00 0.00 0.41 0.00 -0.10 0.00 3 6 0.00 0.02 -0.03 0.00 -0.04 0.13 0.00 -0.01 0.00 4 6 0.00 0.05 0.03 0.00 0.11 -0.09 0.00 0.03 0.06 5 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.07 0.00 6 6 0.00 -0.05 0.03 0.00 -0.11 -0.09 0.00 0.03 -0.06 7 1 0.00 -0.27 0.40 0.00 0.10 -0.49 0.00 -0.30 0.50 8 1 0.00 0.27 0.40 0.00 -0.10 -0.49 0.00 -0.30 -0.50 9 1 0.00 0.27 -0.43 0.00 0.21 -0.25 0.00 0.20 -0.34 10 9 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.01 0.00 11 1 0.00 -0.27 -0.43 0.00 -0.21 -0.25 0.00 0.20 0.34 19 20 21 B2 B2 A1 Frequencies -- 1332.2022 1423.2348 1511.0631 Red. masses -- 5.9946 3.7789 2.7969 Frc consts -- 6.2683 4.5099 3.7626 IR Inten -- 0.0975 0.6851 60.2880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 -0.24 0.00 -0.07 0.18 0.00 0.10 0.01 2 6 0.00 0.23 0.00 0.00 0.26 0.00 0.00 0.00 -0.16 3 6 0.00 -0.17 0.24 0.00 -0.07 -0.18 0.00 -0.10 0.01 4 6 0.00 -0.13 -0.21 0.00 -0.09 0.13 0.00 0.14 0.17 5 6 0.00 0.32 0.00 0.00 0.24 0.00 0.00 0.00 -0.14 6 6 0.00 -0.13 0.21 0.00 -0.09 -0.13 0.00 -0.14 0.17 7 1 0.00 0.00 -0.02 0.00 -0.30 0.18 0.00 0.24 -0.48 8 1 0.00 0.00 0.02 0.00 -0.30 -0.18 0.00 -0.24 -0.48 9 1 0.00 0.25 -0.46 0.00 -0.40 0.30 0.00 0.10 -0.35 10 9 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.04 11 1 0.00 0.25 0.46 0.00 -0.40 -0.30 0.00 -0.10 -0.35 22 23 24 A1 B2 B2 Frequencies -- 1642.1367 1688.4854 3195.9557 Red. masses -- 6.1010 8.2946 1.0883 Frc consts -- 9.6932 13.9328 6.5493 IR Inten -- 63.6144 2.7804 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.33 0.00 -0.25 -0.10 0.00 0.01 -0.01 2 6 0.00 0.00 -0.31 0.00 0.44 0.00 0.00 0.00 0.00 3 6 0.00 -0.14 0.33 0.00 -0.25 0.10 0.00 0.01 0.01 4 6 0.00 -0.04 -0.23 0.00 0.25 0.13 0.00 -0.05 0.03 5 6 0.00 0.00 0.09 0.00 -0.41 0.00 0.00 0.00 0.00 6 6 0.00 0.04 -0.23 0.00 0.25 -0.13 0.00 -0.05 -0.03 7 1 0.00 -0.15 0.07 0.00 0.01 0.31 0.00 0.59 0.34 8 1 0.00 0.15 0.07 0.00 0.01 -0.31 0.00 0.59 -0.34 9 1 0.00 0.30 -0.39 0.00 -0.06 -0.27 0.00 -0.15 -0.09 10 9 0.00 0.00 0.05 0.00 -0.02 0.00 0.00 0.00 0.00 11 1 0.00 -0.30 -0.39 0.00 -0.06 0.27 0.00 -0.15 0.09 25 26 27 A1 A1 B2 Frequencies -- 3196.1148 3221.8436 3221.8494 Red. masses -- 1.0895 1.0950 1.0945 Frc consts -- 6.5575 6.6969 6.6940 IR Inten -- 0.3935 0.7992 0.0600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.05 -0.03 0.00 0.05 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 0.05 0.03 4 6 0.00 0.05 -0.03 0.00 -0.02 0.01 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 -0.03 0.00 0.02 0.01 0.00 0.01 0.01 7 1 0.00 0.58 0.34 0.00 -0.18 -0.11 0.00 -0.14 -0.09 8 1 0.00 -0.58 0.34 0.00 0.18 -0.11 0.00 -0.14 0.09 9 1 0.00 0.19 0.11 0.00 0.57 0.35 0.00 -0.58 -0.36 10 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.19 0.11 0.00 -0.57 0.35 0.00 -0.58 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 9 and mass 18.99840 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 95.02970 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 319.36859 654.10362 973.47221 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27120 0.13242 0.08897 Rotational constants (GHZ): 5.65097 2.75911 1.85392 Zero-point vibrational energy 210698.1 (Joules/Mol) 50.35805 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 372.48 592.84 605.43 717.80 763.77 (Kelvin) 881.19 1015.25 1178.17 1199.29 1204.69 1392.30 1421.03 1458.86 1521.38 1580.86 1671.42 1844.65 1862.52 1916.74 2047.71 2174.08 2362.67 2429.35 4598.26 4598.49 4635.51 4635.52 Zero-point correction= 0.080251 (Hartree/Particle) Thermal correction to Energy= 0.085285 Thermal correction to Enthalpy= 0.086230 Thermal correction to Gibbs Free Energy= 0.051554 Sum of electronic and zero-point Energies= -330.705394 Sum of electronic and thermal Energies= -330.700359 Sum of electronic and thermal Enthalpies= -330.699415 Sum of electronic and thermal Free Energies= -330.734091 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.517 19.337 72.982 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.566 Rotational 0.889 2.981 25.434 Vibrational 51.740 13.376 6.604 Vibration 1 0.668 1.748 1.669 Vibration 2 0.776 1.444 0.919 Vibration 3 0.783 1.425 0.889 Vibration 4 0.854 1.252 0.661 Vibration 5 0.886 1.182 0.585 Vibration 6 0.972 1.005 0.429 Q Log10(Q) Ln(Q) Total Bot 0.193650D-23 -23.712983 -54.601160 Total V=0 0.158374D+14 13.199683 30.393393 Vib (Bot) 0.329455D-36 -36.482204 -84.003380 Vib (Bot) 1 0.750661D+00 -0.124556 -0.286801 Vib (Bot) 2 0.428714D+00 -0.367832 -0.846966 Vib (Bot) 3 0.417028D+00 -0.379835 -0.874602 Vib (Bot) 4 0.329759D+00 -0.481804 -1.109394 Vib (Bot) 5 0.301034D+00 -0.521385 -1.200533 Vib (Bot) 6 0.240677D+00 -0.618565 -1.424299 Vib (V=0) 0.269439D+01 0.430461 0.991173 Vib (V=0) 1 0.140194D+01 0.146729 0.337856 Vib (V=0) 2 0.115863D+01 0.063945 0.147240 Vib (V=0) 3 0.115109D+01 0.061108 0.140706 Vib (V=0) 4 0.109895D+01 0.040978 0.094355 Vib (V=0) 5 0.108363D+01 0.034880 0.080314 Vib (V=0) 6 0.105491D+01 0.023216 0.053456 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.364120D+08 7.561244 17.410408 Rotational 0.807138D+05 4.906948 11.298664 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369829 0.000000000 -0.000264721 2 6 -0.000877625 0.000000000 0.000475170 3 6 0.000423828 0.000000000 -0.000164987 4 6 -0.000101676 0.000000000 0.000225774 5 6 0.000131915 0.000000000 -0.000071423 6 6 -0.000244637 0.000000000 -0.000038271 7 1 0.000032984 0.000000000 -0.000076273 8 1 0.000081899 0.000000000 0.000014072 9 1 -0.000029171 0.000000000 0.000104377 10 9 0.000316002 0.000000000 -0.000171092 11 1 -0.000103349 0.000000000 -0.000032627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877625 RMS 0.000228385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000359346 RMS 0.000106596 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 --- 0.01844 0.01862 0.02001 0.02551 0.02651 Eigenvalues --- 0.03385 0.03457 0.03637 0.10212 0.10480 Eigenvalues --- 0.10928 0.11757 0.16674 0.18760 0.19873 Eigenvalues --- 0.21564 0.28818 0.35930 0.35993 0.36578 Eigenvalues --- 0.36581 0.39709 0.43072 0.47320 0.48702 Eigenvalues --- 0.50138 0.54714 Angle between quadratic step and forces= 24.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025364 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.25D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61199 0.00033 0.00000 0.00077 0.00077 2.61275 R2 2.63342 -0.00006 0.00000 -0.00028 -0.00028 2.63314 R3 2.04255 0.00011 0.00000 0.00035 0.00035 2.04290 R4 2.61199 0.00033 0.00000 0.00077 0.00077 2.61275 R5 2.53822 -0.00036 0.00000 -0.00120 -0.00120 2.53702 R6 2.63342 -0.00006 0.00000 -0.00028 -0.00028 2.63314 R7 2.04255 0.00011 0.00000 0.00035 0.00035 2.04290 R8 2.58971 0.00016 0.00000 0.00033 0.00033 2.59005 R9 2.04335 0.00008 0.00000 0.00020 0.00020 2.04355 R10 2.58971 0.00016 0.00000 0.00033 0.00033 2.59005 R11 2.04335 0.00008 0.00000 0.00020 0.00020 2.04355 A1 2.06925 0.00010 0.00000 0.00068 0.00068 2.06993 A2 2.08566 -0.00007 0.00000 -0.00057 -0.00057 2.08509 A3 2.12828 -0.00003 0.00000 -0.00011 -0.00011 2.12816 A4 2.14752 -0.00021 0.00000 -0.00116 -0.00116 2.14636 A5 2.06783 0.00010 0.00000 0.00058 0.00058 2.06841 A6 2.06783 0.00010 0.00000 0.00058 0.00058 2.06841 A7 2.06925 0.00010 0.00000 0.00068 0.00068 2.06993 A8 2.08566 -0.00007 0.00000 -0.00057 -0.00057 2.08509 A9 2.12828 -0.00003 0.00000 -0.00011 -0.00011 2.12816 A10 2.04719 0.00000 0.00000 -0.00004 -0.00004 2.04715 A11 2.10431 0.00003 0.00000 0.00030 0.00030 2.10461 A12 2.13169 -0.00003 0.00000 -0.00026 -0.00026 2.13143 A13 2.18597 0.00002 0.00000 -0.00013 -0.00013 2.18584 A14 2.04719 0.00000 0.00000 -0.00004 -0.00004 2.04715 A15 2.10431 0.00003 0.00000 0.00030 0.00030 2.10461 A16 2.13169 -0.00003 0.00000 -0.00026 -0.00026 2.13143 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-8.985080D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3822 -DE/DX = 0.0003 ! ! R2 R(1,6) 1.3935 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0809 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3822 -DE/DX = 0.0003 ! ! R5 R(2,10) 1.3432 -DE/DX = -0.0004 ! ! R6 R(3,4) 1.3935 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0809 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3704 -DE/DX = 0.0002 ! ! R9 R(4,8) 1.0813 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3704 -DE/DX = 0.0002 ! ! R11 R(6,7) 1.0813 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.5594 -DE/DX = 0.0001 ! ! A2 A(2,1,11) 119.4994 -DE/DX = -0.0001 ! ! A3 A(6,1,11) 121.9412 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.044 -DE/DX = -0.0002 ! ! A5 A(1,2,10) 118.478 -DE/DX = 0.0001 ! ! A6 A(3,2,10) 118.478 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 118.5594 -DE/DX = 0.0001 ! ! A8 A(2,3,9) 119.4994 -DE/DX = -0.0001 ! ! A9 A(4,3,9) 121.9412 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.2951 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.568 -DE/DX = 0.0 ! ! A12 A(5,4,8) 122.137 -DE/DX = 0.0 ! ! A13 A(4,5,6) 125.2471 -DE/DX = 0.0 ! ! A14 A(1,6,5) 117.2951 -DE/DX = 0.0 ! ! A15 A(1,6,7) 120.568 -DE/DX = 0.0 ! ! A16 A(5,6,7) 122.137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 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(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! 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0,0.,-0.00864352,0.00104578,0.,-0.00569983,0.00069964,0.,-0.00102570,0 .00410659,0.,0.00048583,0.01429498,0.,0.01133886,-0.00086610,0.,0.0007 5631,-0.00003005,0.,0.00003818,-0.00140872,0.,-0.00052953,0.00072814,0 .,0.00281887,0.13523106,0.,0.13224395\\-0.00036983,0.,0.00026472,0.000 87762,0.,-0.00047517,-0.00042383,0.,0.00016499,0.00010168,0.,-0.000225 77,-0.00013192,0.,0.00007142,0.00024464,0.,0.00003827,-0.00003298,0.,0 .00007627,-0.00008190,0.,-0.00001407,0.00002917,0.,-0.00010438,-0.0003 1600,0.,0.00017109,0.00010335,0.,0.00003263\\\@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 59 minutes 11.4 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 10:35:07 2016.