Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/574855/Gau-27313.inp" -scrdir="/scratch/webmo-13362/574855/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27314. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C7H3F3 2-trifluoromethylbenzene 2 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 5 B7 6 A6 7 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 4 A8 5 D7 0 F 1 B10 2 A9 3 D8 0 F 1 B11 2 A10 3 D9 0 F 1 B12 2 A11 3 D10 0 Variables: B1 1.50383 B2 1.41262 B3 1.40358 B4 1.41509 B5 1.37904 B6 1.38527 B7 1.0844 B8 1.08734 B9 1.08714 B10 1.34398 B11 1.353 B12 1.353 A1 121.84581 A2 122.00796 A3 122.30896 A4 109.75142 A5 112.17265 A6 127.52741 A7 119.00197 A8 119.1726 A9 111.49184 A10 111.37963 A11 111.37963 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 0. D9 120.58306 D10 -120.58306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5038 estimate D2E/DX2 ! ! R2 R(1,11) 1.344 estimate D2E/DX2 ! ! R3 R(1,12) 1.353 estimate D2E/DX2 ! ! R4 R(1,13) 1.353 estimate D2E/DX2 ! ! R5 R(2,3) 1.4126 estimate D2E/DX2 ! ! R6 R(2,7) 1.3853 estimate D2E/DX2 ! ! R7 R(3,4) 1.4036 estimate D2E/DX2 ! ! R8 R(3,10) 1.0871 estimate D2E/DX2 ! ! R9 R(4,5) 1.4151 estimate D2E/DX2 ! ! R10 R(4,9) 1.0873 estimate D2E/DX2 ! ! R11 R(5,6) 1.379 estimate D2E/DX2 ! ! R12 R(5,8) 1.0844 estimate D2E/DX2 ! ! R13 R(6,7) 1.2506 estimate D2E/DX2 ! ! A1 A(2,1,11) 111.4918 estimate D2E/DX2 ! ! A2 A(2,1,12) 111.3796 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.3796 estimate D2E/DX2 ! ! A4 A(11,1,12) 107.8951 estimate D2E/DX2 ! ! A5 A(11,1,13) 107.8951 estimate D2E/DX2 ! ! A6 A(12,1,13) 106.576 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.8458 estimate D2E/DX2 ! ! A8 A(1,2,7) 125.9815 estimate D2E/DX2 ! ! A9 A(3,2,7) 112.1726 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.008 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.8194 estimate D2E/DX2 ! ! A12 A(4,3,10) 119.1726 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.309 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.002 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.6891 estimate D2E/DX2 ! ! A16 A(4,5,6) 109.7514 estimate D2E/DX2 ! ! A17 A(4,5,8) 122.7212 estimate D2E/DX2 ! ! A18 A(6,5,8) 127.5274 estimate D2E/DX2 ! ! A19 A(5,6,7) 129.6595 estimate D2E/DX2 ! ! A20 A(2,7,6) 124.0996 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(11,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 120.5831 estimate D2E/DX2 ! ! D4 D(12,1,2,7) -59.4169 estimate D2E/DX2 ! ! D5 D(13,1,2,3) -120.5831 estimate D2E/DX2 ! ! D6 D(13,1,2,7) 59.4169 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,10) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D22 D(8,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(5,6,7,2) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 66 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 1.503829 3 6 0 1.199980 0.000000 2.249177 4 6 0 1.203953 0.000000 3.652747 5 6 0 0.010093 0.000000 4.412473 6 6 0 -1.079898 0.000000 3.567676 7 6 0 -1.120971 0.000000 2.317710 8 1 0 0.005360 0.000000 5.496865 9 1 0 2.156428 0.000000 4.177237 10 1 0 2.147721 0.000000 1.716574 11 9 0 1.250534 0.000000 -0.492393 12 9 0 -0.641019 -1.084635 -0.493231 13 9 0 -0.641019 1.084635 -0.493231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503829 0.000000 3 C 2.549265 1.412621 0.000000 4 C 3.846045 2.463199 1.403575 0.000000 5 C 4.412485 2.908662 2.468944 1.415092 0.000000 6 C 3.727531 2.329301 2.633683 2.285435 1.379044 7 C 2.574559 1.385272 2.321963 2.680968 2.380617 8 H 5.496867 3.993040 3.460433 2.199408 1.084402 9 H 4.701010 3.434719 2.152257 1.087336 2.159188 10 H 2.749424 2.158232 1.087142 2.153941 3.440541 11 F 1.343981 2.355575 2.742036 4.145401 5.059289 12 F 1.353002 2.361268 3.476566 4.665778 5.066193 13 F 1.353002 2.361268 3.476566 4.665778 5.066193 6 7 8 9 10 6 C 0.000000 7 C 1.250640 0.000000 8 H 2.213494 3.372780 0.000000 9 H 3.293232 3.768181 2.523591 0.000000 10 H 3.720766 3.323508 4.345148 2.460679 0.000000 11 F 4.681353 3.677052 6.117325 4.756689 2.384214 12 F 4.226111 3.050930 6.121723 5.551163 3.719777 13 F 4.226111 3.050930 6.121723 5.551163 3.719777 11 12 13 11 F 0.000000 12 F 2.180460 0.000000 13 F 2.180460 2.169270 0.000000 Stoichiometry C7H3F3 Framework group CS[SG(C7H3F),X(F2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117562 -1.445748 0.000000 2 6 0 -0.080299 0.045007 0.000000 3 6 0 1.011183 0.941759 0.000000 4 6 0 0.830451 2.333650 0.000000 5 6 0 -0.452989 2.929694 0.000000 6 6 0 -1.422353 1.948828 0.000000 7 6 0 -1.298608 0.704325 0.000000 8 1 0 -0.600356 4.004036 0.000000 9 1 0 1.705638 2.978899 0.000000 10 1 0 2.020759 0.538482 0.000000 11 9 0 1.422009 -1.769326 0.000000 12 9 0 -0.452989 -2.019032 1.084635 13 9 0 -0.452989 -2.019032 -1.084635 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1120107 0.9315494 0.8210744 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 109 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 156 basis functions, 292 primitive gaussians, 156 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.4939661923 Hartrees. NAtoms= 13 NActive= 13 NUniq= 12 SFac= 1.17D+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= 156 RedAO= T EigKep= 6.43D-04 NBF= 109 47 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 109 47 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") Virtual (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=113513776. 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(RB3LYP) = -567.945466654 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0080 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.73274 -24.72137 -24.72136 -10.43684 -10.24698 Alpha occ. eigenvalues -- -10.24160 -10.22334 -10.22282 -10.22108 -10.21562 Alpha occ. eigenvalues -- -1.30356 -1.22024 -1.21048 -0.89212 -0.79766 Alpha occ. eigenvalues -- -0.76174 -0.70826 -0.63665 -0.61033 -0.58013 Alpha occ. eigenvalues -- -0.57749 -0.56438 -0.51327 -0.47785 -0.45768 Alpha occ. eigenvalues -- -0.45465 -0.43114 -0.42288 -0.42035 -0.41077 Alpha occ. eigenvalues -- -0.39805 -0.39453 -0.38544 -0.28171 -0.27983 Alpha occ. eigenvalues -- -0.27813 Alpha virt. eigenvalues -- -0.09069 -0.04657 -0.00277 0.09660 0.13340 Alpha virt. eigenvalues -- 0.13775 0.14229 0.17564 0.21532 0.22615 Alpha virt. eigenvalues -- 0.24262 0.26207 0.29527 0.35094 0.38513 Alpha virt. eigenvalues -- 0.41873 0.46189 0.47794 0.48310 0.49508 Alpha virt. eigenvalues -- 0.51961 0.53250 0.56868 0.57189 0.57833 Alpha virt. eigenvalues -- 0.59670 0.61486 0.62103 0.65046 0.66598 Alpha virt. eigenvalues -- 0.68014 0.69935 0.73047 0.76292 0.80701 Alpha virt. eigenvalues -- 0.82131 0.82433 0.86974 0.89789 0.93174 Alpha virt. eigenvalues -- 0.95809 1.03495 1.06798 1.08144 1.09524 Alpha virt. eigenvalues -- 1.10814 1.12315 1.14679 1.20867 1.23062 Alpha virt. eigenvalues -- 1.27844 1.30876 1.32339 1.33919 1.37692 Alpha virt. eigenvalues -- 1.38039 1.39145 1.40473 1.42042 1.44914 Alpha virt. eigenvalues -- 1.48957 1.52103 1.53432 1.59821 1.62073 Alpha virt. eigenvalues -- 1.66206 1.68886 1.73379 1.76027 1.77721 Alpha virt. eigenvalues -- 1.80338 1.82841 1.85776 1.87265 1.91788 Alpha virt. eigenvalues -- 1.97043 1.98396 1.99630 2.00242 2.03104 Alpha virt. eigenvalues -- 2.03141 2.06624 2.08474 2.10727 2.12492 Alpha virt. eigenvalues -- 2.12518 2.14641 2.20987 2.21527 2.27615 Alpha virt. eigenvalues -- 2.31385 2.36119 2.37470 2.46389 2.48332 Alpha virt. eigenvalues -- 2.49969 2.60044 2.65320 2.70933 2.71217 Alpha virt. eigenvalues -- 2.76482 2.78602 2.80886 2.89241 2.90719 Alpha virt. eigenvalues -- 3.02617 3.03361 3.07407 3.16161 3.39266 Alpha virt. eigenvalues -- 4.04984 4.07181 4.09724 4.25115 4.31287 Alpha virt. eigenvalues -- 4.31537 4.46062 4.62167 4.76539 5.54530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.097866 0.280566 -0.037505 0.004376 -0.000192 0.006786 2 C 0.280566 5.046728 0.516674 -0.019685 -0.025249 -0.042546 3 C -0.037505 0.516674 4.999125 0.509455 -0.033347 -0.064049 4 C 0.004376 -0.019685 0.509455 4.945975 0.538902 -0.043620 5 C -0.000192 -0.025249 -0.033347 0.538902 4.854591 0.547797 6 C 0.006786 -0.042546 -0.064049 -0.043620 0.547797 4.920999 7 C -0.029033 0.492961 -0.068434 -0.064041 -0.059317 0.700438 8 H 0.000007 0.000086 0.003979 -0.048419 0.353342 -0.038778 9 H -0.000076 0.003775 -0.033206 0.350279 -0.042541 0.005888 10 H -0.005625 -0.044577 0.349771 -0.035641 0.004229 0.001835 11 F 0.290963 -0.051196 0.005438 0.000671 -0.000006 -0.000023 12 F 0.291551 -0.051906 0.001437 -0.000026 -0.000002 0.000294 13 F 0.291551 -0.051906 0.001437 -0.000026 -0.000002 0.000294 7 8 9 10 11 12 1 C -0.029033 0.000007 -0.000076 -0.005625 0.290963 0.291551 2 C 0.492961 0.000086 0.003775 -0.044577 -0.051196 -0.051906 3 C -0.068434 0.003979 -0.033206 0.349771 0.005438 0.001437 4 C -0.064041 -0.048419 0.350279 -0.035641 0.000671 -0.000026 5 C -0.059317 0.353342 -0.042541 0.004229 -0.000006 -0.000002 6 C 0.700438 -0.038778 0.005888 0.001835 -0.000023 0.000294 7 C 5.028103 0.006383 0.002184 0.006503 0.002877 0.002409 8 H 0.006383 0.565732 -0.002849 -0.000075 -0.000000 -0.000000 9 H 0.002184 -0.002849 0.563689 -0.002163 0.000000 0.000000 10 H 0.006503 -0.000075 -0.002163 0.551046 0.008672 0.000150 11 F 0.002877 -0.000000 0.000000 0.008672 9.082770 -0.037566 12 F 0.002409 -0.000000 0.000000 0.000150 -0.037566 9.096984 13 F 0.002409 -0.000000 0.000000 0.000150 -0.037566 -0.040619 13 1 C 0.291551 2 C -0.051906 3 C 0.001437 4 C -0.000026 5 C -0.000002 6 C 0.000294 7 C 0.002409 8 H -0.000000 9 H 0.000000 10 H 0.000150 11 F -0.037566 12 F -0.040619 13 F 9.096984 Mulliken charges: 1 1 C 0.808766 2 C -0.053725 3 C -0.150775 4 C -0.138199 5 C -0.138205 6 C 0.004684 7 C -0.023441 8 H 0.160592 9 H 0.155020 10 H 0.165726 11 F -0.265033 12 F -0.262704 13 F -0.262704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.808766 2 C -0.053725 3 C 0.014951 4 C 0.016821 5 C 0.022387 6 C 0.004684 7 C -0.023441 11 F -0.265033 12 F -0.262704 13 F -0.262704 Electronic spatial extent (au): = 1326.5608 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2304 Y= 2.9001 Z= 0.0000 Tot= 3.1503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3331 YY= -48.3868 ZZ= -55.9148 XY= 1.2112 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1216 YY= 3.8248 ZZ= -3.7032 XY= 1.2112 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.1550 YYY= -9.2334 ZZZ= 0.0000 XYY= 3.5466 XXY= -10.8973 XXZ= -0.0000 XZZ= 2.8441 YZZ= -17.8520 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1611 YYYY= -1006.2028 ZZZZ= -114.3760 XXXY= 50.8087 XXXZ= 0.0000 YYYX= 34.9802 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -233.8568 XXZZ= -75.1551 YYZZ= -221.3357 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 11.4358 N-N= 5.004939661923D+02 E-N=-2.336515113181D+03 KE= 5.634313266630D+02 Symmetry A' KE= 4.491055131595D+02 Symmetry A" KE= 1.143258135035D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008749014 0.000000000 0.001004841 2 6 0.005096861 0.000000000 -0.001133903 3 6 0.000558076 0.000000000 -0.000149819 4 6 -0.001296043 -0.000000000 0.001505240 5 6 0.001364664 -0.000000000 0.000343769 6 6 -0.000507976 0.000000000 -0.001739713 7 6 -0.001530886 -0.000000000 0.001011448 8 1 0.000003226 -0.000000000 0.000014248 9 1 -0.000046903 0.000000000 0.000050485 10 1 -0.001205963 -0.000000000 0.000548342 11 9 0.002864813 -0.000000000 -0.002707579 12 9 0.001724573 0.000879502 0.000626321 13 9 0.001724573 -0.000879502 0.000626321 ------------------------------------------------------------------- Cartesian Forces: Max 0.008749014 RMS 0.001916914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004809684 RMS 0.001189827 Search for a local minimum. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00715 0.01357 0.01946 0.01978 0.01986 Eigenvalues --- 0.02074 0.02113 0.03034 0.10828 0.10968 Eigenvalues --- 0.16000 0.16000 0.16000 0.22063 0.23427 Eigenvalues --- 0.24903 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.31979 0.35122 0.35145 0.35468 0.41274 Eigenvalues --- 0.41927 0.44223 0.47143 0.48313 0.54388 Eigenvalues --- 0.54388 0.56322 0.80027 RFO step: Lambda=-2.63757185D-04 EMin= 7.15300609D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01214733 RMS(Int)= 0.00008347 Iteration 2 RMS(Cart)= 0.00010146 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 9.52D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84182 0.00045 0.00000 0.00141 0.00141 2.84323 R2 2.53976 0.00366 0.00000 0.00649 0.00649 2.54625 R3 2.55680 -0.00175 0.00000 -0.00322 -0.00322 2.55359 R4 2.55680 -0.00175 0.00000 -0.00322 -0.00322 2.55359 R5 2.66947 0.00010 0.00000 0.00036 0.00036 2.66982 R6 2.61778 0.00127 0.00000 0.00265 0.00265 2.62044 R7 2.65237 0.00136 0.00000 0.00310 0.00310 2.65547 R8 2.05440 -0.00132 0.00000 -0.00375 -0.00375 2.05065 R9 2.67414 -0.00097 0.00000 -0.00227 -0.00227 2.67187 R10 2.05477 -0.00002 0.00000 -0.00005 -0.00005 2.05472 R11 2.60602 0.00061 0.00000 0.00114 0.00114 2.60715 R12 2.04922 0.00001 0.00000 0.00004 0.00004 2.04926 R13 2.36337 -0.00119 0.00000 -0.00148 -0.00148 2.36189 A1 1.94590 0.00226 0.00000 0.00782 0.00783 1.95372 A2 1.94394 -0.00026 0.00000 -0.00043 -0.00043 1.94351 A3 1.94394 -0.00026 0.00000 -0.00043 -0.00043 1.94351 A4 1.88312 -0.00136 0.00000 -0.00658 -0.00658 1.87655 A5 1.88312 -0.00136 0.00000 -0.00658 -0.00658 1.87655 A6 1.86010 0.00085 0.00000 0.00570 0.00570 1.86580 A7 2.12661 0.00481 0.00000 0.01907 0.01907 2.14568 A8 2.19879 -0.00414 0.00000 -0.01669 -0.01670 2.18210 A9 1.95778 -0.00067 0.00000 -0.00237 -0.00237 1.95541 A10 2.12944 -0.00016 0.00000 -0.00031 -0.00031 2.12913 A11 2.07379 -0.00004 0.00000 -0.00057 -0.00057 2.07322 A12 2.07995 0.00020 0.00000 0.00088 0.00087 2.08083 A13 2.13469 0.00038 0.00000 0.00186 0.00186 2.13655 A14 2.07698 -0.00012 0.00000 -0.00050 -0.00050 2.07648 A15 2.07152 -0.00026 0.00000 -0.00136 -0.00136 2.07016 A16 1.91552 -0.00026 0.00000 -0.00145 -0.00145 1.91407 A17 2.14189 0.00012 0.00000 0.00071 0.00071 2.14260 A18 2.22577 0.00013 0.00000 0.00074 0.00075 2.22652 A19 2.26298 0.00020 0.00000 0.00038 0.00038 2.26336 A20 2.16595 0.00050 0.00000 0.00190 0.00190 2.16784 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 2.10457 -0.00036 0.00000 -0.00331 -0.00331 2.10126 D4 -1.03702 -0.00036 0.00000 -0.00331 -0.00331 -1.04033 D5 -2.10457 0.00036 0.00000 0.00331 0.00331 -2.10126 D6 1.03702 0.00036 0.00000 0.00331 0.00331 1.04033 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004810 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.056990 0.001800 NO RMS Displacement 0.012149 0.001200 NO Predicted change in Energy=-1.320135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005244 0.000000 -0.003194 2 6 0 0.013957 0.000000 1.501256 3 6 0 1.209374 0.000000 2.254258 4 6 0 1.204059 0.000000 3.659461 5 6 0 0.007617 0.000000 4.412864 6 6 0 -1.077582 0.000000 3.560945 7 6 0 -1.111345 0.000000 2.311543 8 1 0 -0.003040 0.000000 5.497234 9 1 0 2.153288 0.000000 4.189753 10 1 0 2.158417 0.000000 1.728064 11 9 0 1.238058 0.000000 -0.522550 12 9 0 -0.648199 -1.085567 -0.487100 13 9 0 -0.648199 1.085567 -0.487100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504573 0.000000 3 C 2.563472 1.412810 0.000000 4 C 3.857131 2.464587 1.405213 0.000000 5 C 4.416077 2.911614 2.470587 1.413892 0.000000 6 C 3.721961 2.331046 2.633932 2.283767 1.379646 7 C 2.565437 1.386676 2.321426 2.679175 2.380677 8 H 5.500429 3.996014 3.462202 2.198749 1.084423 9 H 4.715938 3.435804 2.153396 1.087311 2.157240 10 H 2.771044 2.156421 1.085156 2.154320 3.440071 11 F 1.347416 2.365210 2.776956 4.182150 5.086482 12 F 1.351300 2.360184 3.484835 4.669399 5.061442 13 F 1.351300 2.360184 3.484835 4.669399 5.061442 6 7 8 9 10 6 C 0.000000 7 C 1.249858 0.000000 8 H 2.214466 3.372976 0.000000 9 H 3.291492 3.766364 2.521757 0.000000 10 H 3.719024 3.321414 4.344944 2.461694 0.000000 11 F 4.694371 3.681274 6.146392 4.800359 2.431528 12 F 4.213015 3.037328 6.116121 5.558753 3.736643 13 F 4.213015 3.037328 6.116121 5.558753 3.736643 11 12 13 11 F 0.000000 12 F 2.176621 0.000000 13 F 2.176621 2.171134 0.000000 Stoichiometry C7H3F3 Framework group CS[SG(C7H3F),X(F2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115099 -1.446923 0.000000 2 6 0 -0.065446 0.046778 0.000000 3 6 0 1.019513 0.951706 0.000000 4 6 0 0.827834 2.343785 0.000000 5 6 0 -0.457979 2.931811 0.000000 6 6 0 -1.420573 1.943461 0.000000 7 6 0 -1.288294 0.700623 0.000000 8 1 0 -0.612392 4.005184 0.000000 9 1 0 1.698326 2.995312 0.000000 10 1 0 2.029973 0.556061 0.000000 11 9 0 1.416310 -1.796755 0.000000 12 9 0 -0.457979 -2.011845 1.085567 13 9 0 -0.457979 -2.011845 -1.085567 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1159235 0.9288246 0.8194318 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 109 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 156 basis functions, 292 primitive gaussians, 156 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.2206758757 Hartrees. NAtoms= 13 NActive= 13 NUniq= 12 SFac= 1.17D+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= 156 RedAO= T EigKep= 6.43D-04 NBF= 109 47 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 109 47 Initial guess from the checkpoint file: "/scratch/webmo-13362/574855/Gau-27314.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000611 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=113513776. 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(RB3LYP) = -567.945616052 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003547361 0.000000000 -0.000285782 2 6 0.003048017 0.000000000 -0.000425819 3 6 -0.000986275 0.000000000 -0.000340184 4 6 -0.000454948 0.000000000 0.000452332 5 6 0.000630334 0.000000000 0.000018865 6 6 -0.000416269 0.000000000 -0.000565296 7 6 -0.001105655 0.000000000 0.000264268 8 1 -0.000009851 0.000000000 -0.000028881 9 1 0.000097315 -0.000000000 -0.000092606 10 1 0.000200249 -0.000000000 -0.000258385 11 9 0.002070268 -0.000000000 -0.000022322 12 9 0.000237088 0.000584189 0.000641906 13 9 0.000237088 -0.000584189 0.000641906 ------------------------------------------------------------------- Cartesian Forces: Max 0.003547361 RMS 0.000903717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001918959 RMS 0.000493307 Search for a local minimum. Step number 2 out of a maximum of 66 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= -1.49D-04 DEPred=-1.32D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 5.0454D-01 9.4410D-02 Trust test= 1.13D+00 RLast= 3.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00715 0.01357 0.01946 0.01978 0.01986 Eigenvalues --- 0.02074 0.02113 0.03034 0.10771 0.10812 Eigenvalues --- 0.15844 0.16000 0.16007 0.17862 0.22088 Eigenvalues --- 0.23494 0.24908 0.25000 0.25000 0.29227 Eigenvalues --- 0.33559 0.35122 0.35467 0.36365 0.41295 Eigenvalues --- 0.43741 0.44171 0.46913 0.48041 0.51977 Eigenvalues --- 0.54388 0.55226 0.79815 RFO step: Lambda=-4.55902898D-05 EMin= 7.15300609D-03 Quartic linear search produced a step of 0.17047. Iteration 1 RMS(Cart)= 0.00403481 RMS(Int)= 0.00000927 Iteration 2 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 ClnCor: largest displacement from symmetrization is 4.80D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84323 -0.00096 0.00024 -0.00352 -0.00328 2.83996 R2 2.54625 0.00192 0.00111 0.00401 0.00512 2.55137 R3 2.55359 -0.00081 -0.00055 -0.00176 -0.00231 2.55128 R4 2.55359 -0.00081 -0.00055 -0.00176 -0.00231 2.55128 R5 2.66982 -0.00106 0.00006 -0.00287 -0.00281 2.66702 R6 2.62044 0.00080 0.00045 0.00197 0.00242 2.62285 R7 2.65547 0.00017 0.00053 0.00041 0.00093 2.65640 R8 2.05065 0.00030 -0.00064 0.00098 0.00034 2.05099 R9 2.67187 -0.00024 -0.00039 -0.00068 -0.00107 2.67080 R10 2.05472 0.00004 -0.00001 0.00013 0.00012 2.05484 R11 2.60715 0.00047 0.00019 0.00115 0.00135 2.60850 R12 2.04926 -0.00003 0.00001 -0.00009 -0.00009 2.04917 R13 2.36189 -0.00038 -0.00025 -0.00052 -0.00077 2.36112 A1 1.95372 -0.00115 0.00133 -0.00544 -0.00411 1.94961 A2 1.94351 -0.00033 -0.00007 -0.00148 -0.00155 1.94196 A3 1.94351 -0.00033 -0.00007 -0.00148 -0.00155 1.94196 A4 1.87655 0.00077 -0.00112 0.00345 0.00233 1.87888 A5 1.87655 0.00077 -0.00112 0.00345 0.00233 1.87888 A6 1.86580 0.00039 0.00097 0.00213 0.00310 1.86890 A7 2.14568 0.00082 0.00325 0.00401 0.00726 2.15294 A8 2.18210 -0.00121 -0.00285 -0.00575 -0.00860 2.17350 A9 1.95541 0.00039 -0.00040 0.00175 0.00134 1.95675 A10 2.12913 -0.00010 -0.00005 -0.00070 -0.00076 2.12838 A11 2.07322 -0.00008 -0.00010 -0.00062 -0.00072 2.07250 A12 2.08083 0.00018 0.00015 0.00133 0.00147 2.08230 A13 2.13655 0.00006 0.00032 0.00021 0.00053 2.13708 A14 2.07648 -0.00016 -0.00008 -0.00107 -0.00115 2.07533 A15 2.07016 0.00010 -0.00023 0.00085 0.00062 2.07078 A16 1.91407 0.00011 -0.00025 0.00062 0.00037 1.91444 A17 2.14260 -0.00005 0.00012 -0.00023 -0.00011 2.14248 A18 2.22652 -0.00007 0.00013 -0.00039 -0.00026 2.22626 A19 2.26336 -0.00018 0.00006 -0.00066 -0.00059 2.26277 A20 2.16784 -0.00029 0.00032 -0.00122 -0.00090 2.16695 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 2.10126 -0.00003 -0.00056 -0.00036 -0.00092 2.10033 D4 -1.04033 -0.00003 -0.00056 -0.00036 -0.00092 -1.04126 D5 -2.10126 0.00003 0.00056 0.00036 0.00092 -2.10033 D6 1.04033 0.00003 0.00056 0.00036 0.00092 1.04126 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.012179 0.001800 NO RMS Displacement 0.004037 0.001200 NO Predicted change in Energy=-2.567918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007498 -0.000000 -0.002661 2 6 0 0.019928 0.000000 1.499928 3 6 0 1.212755 -0.000000 2.254248 4 6 0 1.203888 -0.000000 3.659928 5 6 0 0.006425 0.000000 4.410640 6 6 0 -1.077948 0.000000 3.556518 7 6 0 -1.108931 0.000000 2.307453 8 1 0 -0.006274 0.000000 5.494943 9 1 0 2.152444 -0.000000 4.191556 10 1 0 2.162508 -0.000000 1.728965 11 9 0 1.237587 -0.000000 -0.524776 12 9 0 -0.651861 -1.085831 -0.480655 13 9 0 -0.651861 1.085831 -0.480655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502840 0.000000 3 C 2.565669 1.411324 0.000000 4 C 3.857722 2.463202 1.405708 0.000000 5 C 4.413324 2.910744 2.470882 1.413325 0.000000 6 C 3.716669 2.331286 2.635001 2.284178 1.380358 7 C 2.559254 1.387955 2.322296 2.679239 2.380634 8 H 5.497604 3.995100 3.462388 2.198129 1.084377 9 H 4.717713 3.434019 2.153179 1.087377 2.157174 10 H 2.776231 2.154787 1.085336 2.155823 3.440941 11 F 1.350126 2.362651 2.779135 4.184840 5.086659 12 F 1.350078 2.356489 3.483607 4.665540 5.053429 13 F 1.350078 2.356489 3.483607 4.665540 5.053429 6 7 8 9 10 6 C 0.000000 7 C 1.249450 0.000000 8 H 2.214943 3.372824 0.000000 9 H 3.292220 3.766486 2.521682 0.000000 10 H 3.720284 3.322193 4.345826 2.462612 0.000000 11 F 4.692405 3.677998 6.146886 4.804244 2.436151 12 F 4.202303 3.026795 6.107666 5.556322 3.739268 13 F 4.202303 3.026795 6.107666 5.556322 3.739268 11 12 13 11 F 0.000000 12 F 2.179676 0.000000 13 F 2.179676 2.171662 0.000000 Stoichiometry C7H3F3 Framework group CS[SG(C7H3F),X(F2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114228 -1.446980 0.000000 2 6 0 -0.059008 0.045842 0.000000 3 6 0 1.022549 0.952522 -0.000000 4 6 0 0.826272 2.344460 -0.000000 5 6 0 -0.460623 2.928746 -0.000000 6 6 0 -1.421384 1.937621 0.000000 7 6 0 -1.285489 0.695583 0.000000 8 1 0 -0.617833 4.001666 -0.000000 9 1 0 1.695444 2.997857 -0.000000 10 1 0 2.033879 0.558611 -0.000000 11 9 0 1.417827 -1.798359 -0.000000 12 9 0 -0.460623 -2.006648 1.085831 13 9 0 -0.460623 -2.006648 -1.085831 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1116524 0.9308740 0.8207877 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 109 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 156 basis functions, 292 primitive gaussians, 156 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.3643792601 Hartrees. NAtoms= 13 NActive= 13 NUniq= 12 SFac= 1.17D+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= 156 RedAO= T EigKep= 6.44D-04 NBF= 109 47 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 109 47 Initial guess from the checkpoint file: "/scratch/webmo-13362/574855/Gau-27314.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000080 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=113513776. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -567.945640721 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000545209 0.000000000 0.000398816 2 6 0.000764588 -0.000000000 0.000378808 3 6 -0.000603030 0.000000000 -0.000207132 4 6 -0.000054898 -0.000000000 0.000234738 5 6 0.000261720 0.000000000 -0.000091106 6 6 0.000014372 -0.000000000 0.000111447 7 6 -0.000498924 0.000000000 -0.000013246 8 1 -0.000019626 0.000000000 0.000001960 9 1 0.000024417 0.000000000 -0.000026077 10 1 0.000165265 -0.000000000 -0.000086870 11 9 0.000218983 0.000000000 -0.000247304 12 9 0.000136171 0.000424734 -0.000227017 13 9 0.000136171 -0.000424734 -0.000227017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764588 RMS 0.000259891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540603 RMS 0.000187192 Search for a local minimum. Step number 3 out of a maximum of 66 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= -2.47D-05 DEPred=-2.57D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 5.0454D-01 4.7109D-02 Trust test= 9.61D-01 RLast= 1.57D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00715 0.01358 0.01946 0.01978 0.01986 Eigenvalues --- 0.02074 0.02113 0.03033 0.10785 0.10831 Eigenvalues --- 0.15302 0.16001 0.16006 0.17012 0.22128 Eigenvalues --- 0.23497 0.24919 0.25000 0.27676 0.29652 Eigenvalues --- 0.35121 0.35202 0.35467 0.37149 0.40846 Eigenvalues --- 0.42683 0.44046 0.45833 0.47994 0.50813 Eigenvalues --- 0.54388 0.55545 0.80158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.79745935D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02726 -0.02726 Iteration 1 RMS(Cart)= 0.00084212 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 1.86D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83996 0.00030 -0.00009 0.00070 0.00061 2.84056 R2 2.55137 0.00030 0.00014 0.00091 0.00105 2.55242 R3 2.55128 -0.00033 -0.00006 -0.00076 -0.00082 2.55046 R4 2.55128 -0.00033 -0.00006 -0.00076 -0.00082 2.55046 R5 2.66702 -0.00041 -0.00008 -0.00112 -0.00120 2.66582 R6 2.62285 0.00039 0.00007 0.00099 0.00106 2.62392 R7 2.65640 0.00006 0.00003 0.00017 0.00019 2.65660 R8 2.05099 0.00019 0.00001 0.00050 0.00051 2.05150 R9 2.67080 -0.00019 -0.00003 -0.00053 -0.00056 2.67023 R10 2.05484 0.00001 0.00000 0.00003 0.00003 2.05488 R11 2.60850 0.00013 0.00004 0.00038 0.00041 2.60891 R12 2.04917 0.00000 -0.00000 0.00000 -0.00000 2.04917 R13 2.36112 0.00017 -0.00002 0.00016 0.00014 2.36126 A1 1.94961 0.00005 -0.00011 0.00003 -0.00008 1.94953 A2 1.94196 0.00050 -0.00004 0.00178 0.00174 1.94370 A3 1.94196 0.00050 -0.00004 0.00178 0.00174 1.94370 A4 1.87888 -0.00029 0.00006 -0.00098 -0.00091 1.87796 A5 1.87888 -0.00029 0.00006 -0.00098 -0.00091 1.87796 A6 1.86890 -0.00054 0.00008 -0.00188 -0.00180 1.86711 A7 2.15294 -0.00019 0.00020 -0.00005 0.00015 2.15309 A8 2.17350 0.00011 -0.00023 -0.00029 -0.00053 2.17297 A9 1.95675 0.00008 0.00004 0.00034 0.00038 1.95713 A10 2.12838 0.00015 -0.00002 0.00043 0.00040 2.12878 A11 2.07250 -0.00007 -0.00002 -0.00027 -0.00029 2.07222 A12 2.08230 -0.00008 0.00004 -0.00016 -0.00012 2.08219 A13 2.13708 -0.00004 0.00001 -0.00031 -0.00030 2.13679 A14 2.07533 -0.00001 -0.00003 -0.00011 -0.00015 2.07518 A15 2.07078 0.00006 0.00002 0.00043 0.00044 2.07122 A16 1.91444 0.00005 0.00001 0.00021 0.00022 1.91466 A17 2.14248 -0.00000 -0.00000 0.00002 0.00002 2.14250 A18 2.22626 -0.00004 -0.00001 -0.00023 -0.00024 2.22602 A19 2.26277 0.00003 -0.00002 0.00023 0.00022 2.26299 A20 2.16695 -0.00026 -0.00002 -0.00090 -0.00092 2.16603 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 2.10033 0.00001 -0.00003 0.00000 -0.00002 2.10031 D4 -1.04126 0.00001 -0.00003 0.00000 -0.00002 -1.04128 D5 -2.10033 -0.00001 0.00003 -0.00000 0.00002 -2.10031 D6 1.04126 -0.00001 0.00003 -0.00000 0.00002 1.04128 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.003075 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-2.898716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007733 0.000000 -0.002350 2 6 0 0.019926 0.000000 1.500558 3 6 0 1.212217 -0.000000 2.254538 4 6 0 1.203920 -0.000000 3.660324 5 6 0 0.006792 0.000000 4.411009 6 6 0 -1.078031 0.000000 3.557106 7 6 0 -1.109695 0.000000 2.307983 8 1 0 -0.005808 0.000000 5.495311 9 1 0 2.152786 -0.000000 4.191437 10 1 0 2.162054 -0.000000 1.728849 11 9 0 1.237827 -0.000000 -0.524767 12 9 0 -0.651546 -1.084761 -0.482282 13 9 0 -0.651546 1.084761 -0.482282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503162 0.000000 3 C 2.565506 1.410689 0.000000 4 C 3.857886 2.463013 1.405811 0.000000 5 C 4.413383 2.910481 2.470510 1.413027 0.000000 6 C 3.716889 2.331287 2.634753 2.284285 1.380576 7 C 2.559679 1.388516 2.322527 2.679858 2.381021 8 H 5.497661 3.994836 3.462109 2.197868 1.084375 9 H 4.717594 3.433646 2.153195 1.087395 2.157198 10 H 2.775793 2.154259 1.085605 2.156064 3.440805 11 F 1.350681 2.363308 2.779422 4.185228 5.086976 12 F 1.349643 2.357803 3.484322 4.666974 5.055137 13 F 1.349643 2.357803 3.484322 4.666974 5.055137 6 7 8 9 10 6 C 0.000000 7 C 1.249525 0.000000 8 H 2.215017 3.373074 0.000000 9 H 3.292500 3.767118 2.521828 0.000000 10 H 3.720306 3.322610 4.345787 2.462605 0.000000 11 F 4.693068 3.679039 6.147192 4.804137 2.435771 12 F 4.204195 3.028562 6.109444 5.557395 3.739272 13 F 4.204195 3.028562 6.109444 5.557395 3.739272 11 12 13 11 F 0.000000 12 F 2.179046 0.000000 13 F 2.179046 2.169521 0.000000 Stoichiometry C7H3F3 Framework group CS[SG(C7H3F),X(F2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113859 -1.446566 0.000000 2 6 0 -0.059123 0.046610 -0.000000 3 6 0 1.021988 0.952834 -0.000000 4 6 0 0.826322 2.344961 -0.000000 5 6 0 -0.460212 2.929321 -0.000000 6 6 0 -1.421491 1.938396 -0.000000 7 6 0 -1.286317 0.696204 -0.000000 8 1 0 -0.617278 4.002262 -0.000000 9 1 0 1.695897 2.997852 -0.000000 10 1 0 2.033438 0.558489 -0.000000 11 9 0 1.417955 -1.798238 0.000000 12 9 0 -0.460212 -2.008057 1.084761 13 9 0 -0.460212 -2.008057 -1.084761 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1132953 0.9304777 0.8203586 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 109 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 156 basis functions, 292 primitive gaussians, 156 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.3432562346 Hartrees. NAtoms= 13 NActive= 13 NUniq= 12 SFac= 1.17D+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= 156 RedAO= T EigKep= 6.44D-04 NBF= 109 47 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 109 47 Initial guess from the checkpoint file: "/scratch/webmo-13362/574855/Gau-27314.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000023 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=113513776. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -567.945643548 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057056 0.000000000 -0.000144921 2 6 0.000048424 -0.000000000 0.000096374 3 6 -0.000083053 0.000000000 -0.000186959 4 6 0.000009451 0.000000000 0.000104559 5 6 0.000044123 0.000000000 -0.000025594 6 6 0.000134293 0.000000000 0.000000168 7 6 -0.000213128 0.000000000 0.000002439 8 1 -0.000021592 0.000000000 0.000004947 9 1 -0.000007920 0.000000000 -0.000009891 10 1 0.000017135 0.000000000 0.000011488 11 9 0.000135411 0.000000000 0.000054452 12 9 -0.000003045 -0.000074275 0.000046469 13 9 -0.000003045 0.000074275 0.000046469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213128 RMS 0.000070270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207980 RMS 0.000062329 Search for a local minimum. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.83D-06 DEPred=-2.90D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-03 DXNew= 5.0454D-01 1.3119D-02 Trust test= 9.75D-01 RLast= 4.37D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00715 0.01358 0.01945 0.01978 0.01986 Eigenvalues --- 0.02074 0.02113 0.03033 0.10338 0.10819 Eigenvalues --- 0.15758 0.15996 0.16030 0.18308 0.21958 Eigenvalues --- 0.23366 0.23962 0.25000 0.26609 0.31181 Eigenvalues --- 0.35112 0.35458 0.35608 0.36003 0.40813 Eigenvalues --- 0.42805 0.44152 0.45590 0.48064 0.51077 Eigenvalues --- 0.54388 0.57163 0.80038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.08830620D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05802 -0.05940 0.00138 Iteration 1 RMS(Cart)= 0.00060926 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.11D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84056 -0.00000 0.00004 0.00009 0.00013 2.84069 R2 2.55242 0.00010 0.00005 0.00021 0.00026 2.55268 R3 2.55046 0.00004 -0.00004 0.00005 0.00000 2.55046 R4 2.55046 0.00004 -0.00004 0.00005 0.00000 2.55046 R5 2.66582 -0.00009 -0.00007 -0.00020 -0.00027 2.66555 R6 2.62392 0.00010 0.00006 0.00023 0.00029 2.62421 R7 2.65660 0.00005 0.00001 0.00012 0.00013 2.65673 R8 2.05150 0.00001 0.00003 0.00001 0.00004 2.05153 R9 2.67023 -0.00006 -0.00003 -0.00017 -0.00020 2.67004 R10 2.05488 -0.00001 0.00000 -0.00003 -0.00003 2.05485 R11 2.60891 0.00000 0.00002 0.00001 0.00003 2.60894 R12 2.04917 0.00001 -0.00000 0.00002 0.00002 2.04919 R13 2.36126 0.00003 0.00001 0.00004 0.00005 2.36131 A1 1.94953 -0.00016 0.00000 -0.00058 -0.00058 1.94896 A2 1.94370 -0.00006 0.00010 -0.00008 0.00003 1.94372 A3 1.94370 -0.00006 0.00010 -0.00008 0.00003 1.94372 A4 1.87796 0.00009 -0.00006 0.00012 0.00006 1.87802 A5 1.87796 0.00009 -0.00006 0.00012 0.00006 1.87802 A6 1.86711 0.00011 -0.00011 0.00056 0.00045 1.86755 A7 2.15309 -0.00021 -0.00000 -0.00072 -0.00072 2.15237 A8 2.17297 0.00014 -0.00002 0.00048 0.00047 2.17343 A9 1.95713 0.00007 0.00002 0.00023 0.00025 1.95739 A10 2.12878 0.00003 0.00002 0.00014 0.00016 2.12894 A11 2.07222 0.00000 -0.00002 0.00005 0.00004 2.07225 A12 2.08219 -0.00003 -0.00001 -0.00019 -0.00020 2.08199 A13 2.13679 -0.00004 -0.00002 -0.00019 -0.00021 2.13657 A14 2.07518 0.00001 -0.00001 0.00007 0.00007 2.07525 A15 2.07122 0.00002 0.00002 0.00012 0.00015 2.07136 A16 1.91466 0.00000 0.00001 -0.00001 0.00000 1.91466 A17 2.14250 0.00002 0.00000 0.00014 0.00014 2.14265 A18 2.22602 -0.00002 -0.00001 -0.00013 -0.00015 2.22588 A19 2.26299 0.00011 0.00001 0.00045 0.00046 2.26345 A20 2.16603 -0.00017 -0.00005 -0.00061 -0.00067 2.16536 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 2.10031 -0.00003 -0.00000 -0.00030 -0.00030 2.10001 D4 -1.04128 -0.00003 -0.00000 -0.00030 -0.00030 -1.04158 D5 -2.10031 0.00003 0.00000 0.00030 0.00030 -2.10001 D6 1.04128 0.00003 0.00000 0.00030 0.00030 1.04158 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.002414 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-3.544123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007741 0.000000 -0.002289 2 6 0 0.019254 0.000000 1.500697 3 6 0 1.211635 -0.000000 2.254272 4 6 0 1.203954 -0.000000 3.660132 5 6 0 0.007083 0.000000 4.411031 6 6 0 -1.077948 0.000000 3.557364 7 6 0 -1.110473 0.000000 2.308237 8 1 0 -0.005427 0.000000 5.495342 9 1 0 2.153002 -0.000000 4.190884 10 1 0 2.161362 -0.000000 1.728345 11 9 0 1.238478 -0.000000 -0.523489 12 9 0 -0.651008 -1.084940 -0.482547 13 9 0 -0.651008 1.084940 -0.482547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503228 0.000000 3 C 2.564945 1.410549 0.000000 4 C 3.857658 2.463061 1.405881 0.000000 5 C 4.413344 2.910359 2.470335 1.412922 0.000000 6 C 3.717052 2.331037 2.634434 2.284215 1.380594 7 C 2.560185 1.388669 2.322735 2.680334 2.381317 8 H 5.497631 3.994721 3.462048 2.197863 1.084384 9 H 4.717151 3.433655 2.153286 1.087378 2.157182 10 H 2.774905 2.154171 1.085624 2.156022 3.440599 11 F 1.350819 2.363015 2.777891 4.183763 5.085845 12 F 1.349643 2.357882 3.483779 4.666880 5.055421 13 F 1.349643 2.357882 3.483779 4.666880 5.055421 6 7 8 9 10 6 C 0.000000 7 C 1.249551 0.000000 8 H 2.214963 3.373243 0.000000 9 H 3.292475 3.767576 2.521989 0.000000 10 H 3.720006 3.322827 4.345716 2.462554 0.000000 11 F 4.692462 3.679164 6.146026 4.802257 2.433613 12 F 4.204790 3.029303 6.109749 5.557026 3.738257 13 F 4.204790 3.029303 6.109749 5.557026 3.738257 11 12 13 11 F 0.000000 12 F 2.179204 0.000000 13 F 2.179204 2.169881 0.000000 Stoichiometry C7H3F3 Framework group CS[SG(C7H3F),X(F2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113696 -1.446625 -0.000000 2 6 0 -0.059869 0.046550 0.000000 3 6 0 1.021438 0.952323 -0.000000 4 6 0 0.826450 2.344616 -0.000000 5 6 0 -0.459823 2.929296 0.000000 6 6 0 -1.421397 1.938632 0.000000 7 6 0 -1.287146 0.696314 0.000000 8 1 0 -0.616740 4.002266 0.000000 9 1 0 1.696292 2.997124 -0.000000 10 1 0 2.032787 0.557669 -0.000000 11 9 0 1.418263 -1.797078 -0.000000 12 9 0 -0.459823 -2.008334 1.084940 13 9 0 -0.459823 -2.008334 -1.084940 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1128941 0.9305505 0.8204268 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 109 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 156 basis functions, 292 primitive gaussians, 156 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.3435683100 Hartrees. NAtoms= 13 NActive= 13 NUniq= 12 SFac= 1.17D+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= 156 RedAO= T EigKep= 6.44D-04 NBF= 109 47 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 109 47 Initial guess from the checkpoint file: "/scratch/webmo-13362/574855/Gau-27314.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000029 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=113513776. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -567.945643997 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036772 -0.000000000 -0.000033790 2 6 -0.000026707 -0.000000000 0.000063026 3 6 0.000027351 0.000000000 -0.000085488 4 6 -0.000005029 0.000000000 0.000014454 5 6 -0.000036350 0.000000000 0.000028361 6 6 0.000134311 0.000000000 -0.000030545 7 6 -0.000120838 -0.000000000 0.000000914 8 1 -0.000010972 0.000000000 -0.000000709 9 1 -0.000003837 -0.000000000 -0.000002919 10 1 -0.000004929 0.000000000 0.000016522 11 9 0.000028365 -0.000000000 -0.000003971 12 9 -0.000009067 0.000006285 0.000017074 13 9 -0.000009067 -0.000006285 0.000017074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134311 RMS 0.000036954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094171 RMS 0.000023708 Search for a local minimum. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.49D-07 DEPred=-3.54D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.68D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00715 0.01358 0.01945 0.01978 0.01986 Eigenvalues --- 0.02074 0.02113 0.03033 0.10826 0.11434 Eigenvalues --- 0.13536 0.15831 0.16008 0.16801 0.18392 Eigenvalues --- 0.22696 0.23644 0.25000 0.27847 0.31036 Eigenvalues --- 0.35118 0.35468 0.35612 0.37931 0.40007 Eigenvalues --- 0.42258 0.45224 0.45820 0.48192 0.51352 Eigenvalues --- 0.54388 0.57313 0.80339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.97868770D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45890 -0.41435 -0.05244 0.00789 Iteration 1 RMS(Cart)= 0.00025806 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.08D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84069 0.00000 0.00011 -0.00003 0.00008 2.84077 R2 2.55268 0.00003 0.00013 0.00004 0.00016 2.55284 R3 2.55046 -0.00001 -0.00002 -0.00004 -0.00006 2.55040 R4 2.55046 -0.00001 -0.00002 -0.00004 -0.00006 2.55040 R5 2.66555 -0.00000 -0.00015 0.00005 -0.00010 2.66545 R6 2.62421 0.00003 0.00016 0.00001 0.00018 2.62438 R7 2.65673 0.00002 0.00006 0.00005 0.00011 2.65684 R8 2.05153 -0.00001 0.00004 -0.00006 -0.00003 2.05151 R9 2.67004 -0.00000 -0.00011 0.00004 -0.00007 2.66997 R10 2.05485 -0.00000 -0.00001 -0.00001 -0.00002 2.05482 R11 2.60894 -0.00004 0.00002 -0.00010 -0.00008 2.60887 R12 2.04919 -0.00000 0.00001 -0.00001 0.00000 2.04919 R13 2.36131 -0.00001 0.00003 -0.00005 -0.00001 2.36130 A1 1.94896 0.00000 -0.00024 0.00022 -0.00002 1.94894 A2 1.94372 -0.00002 0.00010 -0.00016 -0.00006 1.94367 A3 1.94372 -0.00002 0.00010 -0.00016 -0.00006 1.94367 A4 1.87802 0.00002 -0.00003 0.00012 0.00009 1.87811 A5 1.87802 0.00002 -0.00003 0.00012 0.00009 1.87811 A6 1.86755 0.00001 0.00010 -0.00014 -0.00003 1.86752 A7 2.15237 -0.00007 -0.00038 -0.00008 -0.00046 2.15190 A8 2.17343 0.00003 0.00026 -0.00006 0.00019 2.17363 A9 1.95739 0.00004 0.00012 0.00015 0.00027 1.95766 A10 2.12894 -0.00001 0.00010 -0.00009 0.00001 2.12895 A11 2.07225 0.00002 0.00001 0.00011 0.00012 2.07237 A12 2.08199 -0.00001 -0.00011 -0.00002 -0.00013 2.08187 A13 2.13657 -0.00001 -0.00011 0.00005 -0.00006 2.13651 A14 2.07525 0.00000 0.00003 -0.00002 0.00001 2.07526 A15 2.07136 0.00000 0.00008 -0.00003 0.00006 2.07142 A16 1.91466 -0.00003 0.00001 -0.00017 -0.00016 1.91450 A17 2.14265 0.00002 0.00007 0.00014 0.00021 2.14285 A18 2.22588 0.00000 -0.00008 0.00003 -0.00005 2.22583 A19 2.26345 0.00009 0.00023 0.00036 0.00059 2.26403 A20 2.16536 -0.00009 -0.00034 -0.00030 -0.00064 2.16472 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 2.10001 0.00001 -0.00013 0.00019 0.00006 2.10007 D4 -1.04158 0.00001 -0.00013 0.00019 0.00006 -1.04152 D5 -2.10001 -0.00001 0.00013 -0.00019 -0.00006 -2.10007 D6 1.04158 -0.00001 0.00013 -0.00019 -0.00006 1.04152 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-9.892005D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5032 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3508 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3496 -DE/DX = 0.0 ! ! R4 R(1,13) 1.3496 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4105 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3887 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4059 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4129 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0874 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3806 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0844 -DE/DX = 0.0 ! ! R13 R(6,7) 1.2496 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.667 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.3671 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.3671 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.6028 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.6028 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.0029 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.3215 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 124.5286 -DE/DX = 0.0 ! ! A9 A(3,2,7) 112.1499 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.9794 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.7313 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.2893 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.4166 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.9029 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.6805 -DE/DX = 0.0 ! ! A16 A(4,5,6) 109.702 -DE/DX = 0.0 ! ! A17 A(4,5,8) 122.7646 -DE/DX = 0.0 ! ! A18 A(6,5,8) 127.5334 -DE/DX = 0.0 ! ! A19 A(5,6,7) 129.686 -DE/DX = 0.0001 ! ! A20 A(2,7,6) 124.066 -DE/DX = -0.0001 ! ! D1 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 120.3217 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -59.6783 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -120.3217 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) 59.6783 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D22 D(8,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007741 -0.000000 -0.002289 2 6 0 0.019254 0.000000 1.500697 3 6 0 1.211635 0.000000 2.254272 4 6 0 1.203954 0.000000 3.660132 5 6 0 0.007083 0.000000 4.411031 6 6 0 -1.077948 -0.000000 3.557364 7 6 0 -1.110473 -0.000000 2.308237 8 1 0 -0.005427 -0.000000 5.495342 9 1 0 2.153002 0.000000 4.190884 10 1 0 2.161362 0.000000 1.728345 11 9 0 1.238478 0.000000 -0.523489 12 9 0 -0.651008 -1.084940 -0.482547 13 9 0 -0.651008 1.084940 -0.482547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503228 0.000000 3 C 2.564945 1.410549 0.000000 4 C 3.857658 2.463061 1.405881 0.000000 5 C 4.413344 2.910359 2.470335 1.412922 0.000000 6 C 3.717052 2.331037 2.634434 2.284215 1.380594 7 C 2.560185 1.388669 2.322735 2.680334 2.381317 8 H 5.497631 3.994721 3.462048 2.197863 1.084384 9 H 4.717151 3.433655 2.153286 1.087378 2.157182 10 H 2.774905 2.154171 1.085624 2.156022 3.440599 11 F 1.350819 2.363015 2.777891 4.183763 5.085845 12 F 1.349643 2.357882 3.483779 4.666880 5.055421 13 F 1.349643 2.357882 3.483779 4.666880 5.055421 6 7 8 9 10 6 C 0.000000 7 C 1.249551 0.000000 8 H 2.214963 3.373243 0.000000 9 H 3.292475 3.767576 2.521989 0.000000 10 H 3.720006 3.322827 4.345716 2.462554 0.000000 11 F 4.692462 3.679164 6.146026 4.802257 2.433613 12 F 4.204790 3.029303 6.109749 5.557026 3.738257 13 F 4.204790 3.029303 6.109749 5.557026 3.738257 11 12 13 11 F 0.000000 12 F 2.179204 0.000000 13 F 2.179204 2.169881 0.000000 Stoichiometry C7H3F3 Framework group CS[SG(C7H3F),X(F2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113696 -1.446625 -0.000000 2 6 0 -0.059869 0.046550 -0.000000 3 6 0 1.021438 0.952323 0.000000 4 6 0 0.826450 2.344616 0.000000 5 6 0 -0.459823 2.929296 0.000000 6 6 0 -1.421397 1.938632 -0.000000 7 6 0 -1.287146 0.696314 -0.000000 8 1 0 -0.616740 4.002266 0.000000 9 1 0 1.696292 2.997124 0.000000 10 1 0 2.032787 0.557669 0.000000 11 9 0 1.418263 -1.797078 0.000000 12 9 0 -0.459823 -2.008334 1.084940 13 9 0 -0.459823 -2.008334 -1.084940 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1128941 0.9305505 0.8204268 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.72964 -24.72258 -24.72258 -10.43675 -10.24725 Alpha occ. eigenvalues -- -10.24173 -10.22386 -10.22325 -10.22089 -10.21504 Alpha occ. eigenvalues -- -1.30302 -1.21777 -1.21271 -0.89205 -0.79782 Alpha occ. eigenvalues -- -0.76162 -0.70832 -0.63649 -0.61027 -0.58074 Alpha occ. eigenvalues -- -0.57686 -0.56355 -0.51369 -0.47756 -0.45741 Alpha occ. eigenvalues -- -0.45439 -0.43118 -0.42350 -0.41848 -0.41176 Alpha occ. eigenvalues -- -0.39820 -0.39459 -0.38562 -0.28192 -0.28002 Alpha occ. eigenvalues -- -0.27802 Alpha virt. eigenvalues -- -0.09057 -0.04661 -0.00283 0.09645 0.13407 Alpha virt. eigenvalues -- 0.13594 0.14184 0.17531 0.21519 0.22814 Alpha virt. eigenvalues -- 0.24229 0.26156 0.29556 0.34978 0.38418 Alpha virt. eigenvalues -- 0.41933 0.46200 0.47778 0.48338 0.49568 Alpha virt. eigenvalues -- 0.51990 0.53194 0.56679 0.57186 0.57786 Alpha virt. eigenvalues -- 0.59719 0.61476 0.61867 0.65029 0.66739 Alpha virt. eigenvalues -- 0.68066 0.69938 0.73046 0.76247 0.80645 Alpha virt. eigenvalues -- 0.82114 0.82507 0.86972 0.89907 0.93309 Alpha virt. eigenvalues -- 0.95823 1.03166 1.06721 1.08475 1.09425 Alpha virt. eigenvalues -- 1.10647 1.12498 1.14588 1.21009 1.23077 Alpha virt. eigenvalues -- 1.27730 1.30835 1.32403 1.33837 1.37644 Alpha virt. eigenvalues -- 1.38172 1.39123 1.40435 1.41516 1.44909 Alpha virt. eigenvalues -- 1.48968 1.52095 1.53482 1.60166 1.61993 Alpha virt. eigenvalues -- 1.66365 1.68729 1.73084 1.75837 1.77760 Alpha virt. eigenvalues -- 1.80337 1.82901 1.85672 1.87400 1.91428 Alpha virt. eigenvalues -- 1.97233 1.98615 1.99630 2.00507 2.03089 Alpha virt. eigenvalues -- 2.03411 2.06523 2.08415 2.10333 2.12451 Alpha virt. eigenvalues -- 2.12611 2.14666 2.21127 2.21728 2.27641 Alpha virt. eigenvalues -- 2.30730 2.36109 2.37708 2.46440 2.48419 Alpha virt. eigenvalues -- 2.49987 2.60007 2.65428 2.70641 2.71175 Alpha virt. eigenvalues -- 2.76625 2.78433 2.80997 2.89193 2.90865 Alpha virt. eigenvalues -- 3.02375 3.03034 3.08022 3.16211 3.39204 Alpha virt. eigenvalues -- 4.04929 4.07215 4.09741 4.25312 4.31255 Alpha virt. eigenvalues -- 4.32251 4.46108 4.62258 4.76058 5.53571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096397 0.280343 -0.037041 0.004395 -0.000192 0.006755 2 C 0.280343 5.049685 0.520251 -0.019194 -0.025210 -0.042691 3 C -0.037041 0.520251 4.994460 0.508645 -0.033472 -0.063510 4 C 0.004395 -0.019194 0.508645 4.944657 0.540721 -0.043951 5 C -0.000192 -0.025210 -0.033472 0.540721 4.854473 0.545557 6 C 0.006755 -0.042691 -0.063510 -0.043951 0.545557 4.922988 7 C -0.027944 0.486422 -0.067745 -0.063695 -0.058983 0.701817 8 H 0.000007 0.000090 0.003965 -0.048364 0.353383 -0.038634 9 H -0.000072 0.003770 -0.033213 0.350247 -0.042664 0.005945 10 H -0.005274 -0.044651 0.349890 -0.035640 0.004237 0.001833 11 F 0.289669 -0.050397 0.004955 0.000584 -0.000005 -0.000024 12 F 0.292117 -0.052470 0.001402 -0.000024 -0.000002 0.000328 13 F 0.292117 -0.052470 0.001402 -0.000024 -0.000002 0.000328 7 8 9 10 11 12 1 C -0.027944 0.000007 -0.000072 -0.005274 0.289669 0.292117 2 C 0.486422 0.000090 0.003770 -0.044651 -0.050397 -0.052470 3 C -0.067745 0.003965 -0.033213 0.349890 0.004955 0.001402 4 C -0.063695 -0.048364 0.350247 -0.035640 0.000584 -0.000024 5 C -0.058983 0.353383 -0.042664 0.004237 -0.000005 -0.000002 6 C 0.701817 -0.038634 0.005945 0.001833 -0.000024 0.000328 7 C 5.028217 0.006341 0.002174 0.006552 0.002910 0.002910 8 H 0.006341 0.565335 -0.002857 -0.000075 -0.000000 -0.000000 9 H 0.002174 -0.002857 0.563797 -0.002140 0.000000 0.000000 10 H 0.006552 -0.000075 -0.002140 0.551446 0.008075 0.000133 11 F 0.002910 -0.000000 0.000000 0.008075 9.091054 -0.037809 12 F 0.002910 -0.000000 0.000000 0.000133 -0.037809 9.093881 13 F 0.002910 -0.000000 0.000000 0.000133 -0.037809 -0.040201 13 1 C 0.292117 2 C -0.052470 3 C 0.001402 4 C -0.000024 5 C -0.000002 6 C 0.000328 7 C 0.002910 8 H -0.000000 9 H 0.000000 10 H 0.000133 11 F -0.037809 12 F -0.040201 13 F 9.093881 Mulliken charges: 1 1 C 0.808722 2 C -0.053477 3 C -0.149989 4 C -0.138357 5 C -0.137840 6 C 0.003258 7 C -0.021886 8 H 0.160809 9 H 0.155012 10 H 0.165480 11 F -0.271202 12 F -0.260265 13 F -0.260265 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.808722 2 C -0.053477 3 C 0.015492 4 C 0.016655 5 C 0.022969 6 C 0.003258 7 C -0.021886 11 F -0.271202 12 F -0.260265 13 F -0.260265 Electronic spatial extent (au): = 1327.6812 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1948 Y= 2.9210 Z= 0.0000 Tot= 3.1559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3687 YY= -48.3111 ZZ= -55.8901 XY= 1.2937 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1787 YY= 3.8789 ZZ= -3.7002 XY= 1.2937 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9123 YYY= -9.1329 ZZZ= 0.0000 XYY= 3.1063 XXY= -10.6750 XXZ= -0.0000 XZZ= 2.7754 YZZ= -17.9425 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.8142 YYYY= -1006.6021 ZZZZ= -114.3094 XXXY= 50.4628 XXXZ= 0.0000 YYYX= 34.7747 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -234.0145 XXZZ= -75.1241 YYZZ= -221.4318 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.3154 N-N= 5.003435683100D+02 E-N=-2.336217611753D+03 KE= 5.634301769924D+02 Symmetry A' KE= 4.491017736102D+02 Symmetry A" KE= 1.143284033822D+02 B after Tr= 0.009786 0.000000 0.003544 Rot= 0.999999 0.000000 0.001342 0.000000 Ang= 0.15 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 C,2,B6,3,A5,4,D4,0 H,5,B7,6,A6,7,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,4,A8,5,D7,0 F,1,B10,2,A9,3,D8,0 F,1,B11,2,A10,3,D9,0 F,1,B12,2,A11,3,D10,0 Variables: B1=1.5032285 B2=1.41054886 B3=1.40588083 B4=1.41292177 B5=1.38059415 B6=1.3886695 B7=1.08438375 B8=1.08737849 B9=1.0856243 B10=1.35081931 B11=1.34964317 B12=1.34964317 A1=123.32148363 A2=121.97944885 A3=122.41662807 A4=109.70196452 A5=112.14993159 A6=127.53344204 A7=118.90291579 A8=119.28929125 A9=111.66695061 A10=111.36713972 A11=111.36713972 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=0. D9=120.32169613 D10=-120.32169613 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C7H3F3\BESSELMAN\17-Feb-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H3F3 2-trifluorome thylbenzene 2\\0,1\C,-0.0077410978,0.,-0.0022886264\C,0.0192537974,0., 1.500697466\C,1.2116353874,0.,2.254271778\C,1.2039536717,0.,3.66013161 66\C,0.0070833591,0.,4.4110306711\C,-1.077948429,0.,3.5573643351\C,-1. 1104729728,0.,2.3082371839\H,-0.0054270683,0.,5.4953422511\H,2.1530023 597,0.,4.1908844412\H,2.1613621005,0.,1.728344698\F,1.2384782859,0.,-0 .5234892292\F,-0.651008493,-1.0849403785,-0.4825470073\F,-0.651008493, 1.0849403785,-0.4825470073\\Version=ES64L-G16RevC.01\State=1-A'\HF=-56 7.945644\RMSD=4.900e-09\RMSF=3.695e-05\Dipole=0.619049,0.,1.0762995\Qu adrupole=0.1748064,-2.7509782,2.5761719,0.,1.3261485,0.\PG=CS [SG(C7H3 F1),X(F2)]\\@ The archive entry for this job was punched. IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 7 minutes 7.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 38.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 17 05:48:34 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/574855/Gau-27314.chk" --------------------------------- C7H3F3 2-trifluoromethylbenzene 2 --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0077410978,0.,-0.0022886264 C,0,0.0192537974,0.,1.500697466 C,0,1.2116353874,0.,2.254271778 C,0,1.2039536717,0.,3.6601316166 C,0,0.0070833591,0.,4.4110306711 C,0,-1.077948429,0.,3.5573643351 C,0,-1.1104729728,0.,2.3082371839 H,0,-0.0054270683,0.,5.4953422511 H,0,2.1530023597,0.,4.1908844412 H,0,2.1613621005,0.,1.728344698 F,0,1.2384782859,0.,-0.5234892292 F,0,-0.651008493,-1.0849403785,-0.4825470073 F,0,-0.651008493,1.0849403785,-0.4825470073 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5032 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.3508 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3496 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.3496 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4105 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3887 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4059 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4129 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0874 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3806 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0844 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.2496 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 111.667 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.3671 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.3671 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 107.6028 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.6028 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.0029 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.3215 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 124.5286 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 112.1499 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.9794 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.7313 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.2893 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.4166 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.9029 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.6805 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 109.702 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 122.7646 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 127.5334 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 129.686 calculate D2E/DX2 analytically ! ! A20 A(2,7,6) 124.066 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 120.3217 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -59.6783 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -120.3217 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,7) 59.6783 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D22 D(8,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007741 -0.000000 -0.002289 2 6 0 0.019254 -0.000000 1.500697 3 6 0 1.211635 0.000000 2.254272 4 6 0 1.203954 0.000000 3.660132 5 6 0 0.007083 -0.000000 4.411031 6 6 0 -1.077948 -0.000000 3.557364 7 6 0 -1.110473 -0.000000 2.308237 8 1 0 -0.005427 -0.000000 5.495342 9 1 0 2.153002 0.000000 4.190884 10 1 0 2.161362 0.000000 1.728345 11 9 0 1.238478 0.000000 -0.523489 12 9 0 -0.651008 -1.084940 -0.482547 13 9 0 -0.651008 1.084940 -0.482547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503228 0.000000 3 C 2.564945 1.410549 0.000000 4 C 3.857658 2.463061 1.405881 0.000000 5 C 4.413344 2.910359 2.470335 1.412922 0.000000 6 C 3.717052 2.331037 2.634434 2.284215 1.380594 7 C 2.560185 1.388669 2.322735 2.680334 2.381317 8 H 5.497631 3.994721 3.462048 2.197863 1.084384 9 H 4.717151 3.433655 2.153286 1.087378 2.157182 10 H 2.774905 2.154171 1.085624 2.156022 3.440599 11 F 1.350819 2.363015 2.777891 4.183763 5.085845 12 F 1.349643 2.357882 3.483779 4.666880 5.055421 13 F 1.349643 2.357882 3.483779 4.666880 5.055421 6 7 8 9 10 6 C 0.000000 7 C 1.249551 0.000000 8 H 2.214963 3.373243 0.000000 9 H 3.292475 3.767576 2.521989 0.000000 10 H 3.720006 3.322827 4.345716 2.462554 0.000000 11 F 4.692462 3.679164 6.146026 4.802257 2.433613 12 F 4.204790 3.029303 6.109749 5.557026 3.738257 13 F 4.204790 3.029303 6.109749 5.557026 3.738257 11 12 13 11 F 0.000000 12 F 2.179204 0.000000 13 F 2.179204 2.169881 0.000000 Stoichiometry C7H3F3 Framework group CS[SG(C7H3F),X(F2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113696 -1.446625 0.000000 2 6 0 -0.059869 0.046550 0.000000 3 6 0 1.021438 0.952323 -0.000000 4 6 0 0.826450 2.344616 -0.000000 5 6 0 -0.459823 2.929296 -0.000000 6 6 0 -1.421397 1.938632 0.000000 7 6 0 -1.287146 0.696314 0.000000 8 1 0 -0.616740 4.002266 -0.000000 9 1 0 1.696292 2.997124 -0.000000 10 1 0 2.032787 0.557669 -0.000000 11 9 0 1.418263 -1.797078 -0.000000 12 9 0 -0.459823 -2.008334 1.084940 13 9 0 -0.459823 -2.008334 -1.084940 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1128941 0.9305505 0.8204268 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 109 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 156 basis functions, 292 primitive gaussians, 156 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.3435683100 Hartrees. NAtoms= 13 NActive= 13 NUniq= 12 SFac= 1.17D+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= 156 RedAO= T EigKep= 6.44D-04 NBF= 109 47 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 109 47 Initial guess from the checkpoint file: "/scratch/webmo-13362/574855/Gau-27314.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=113513776. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -567.945643997 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0080 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 156 NBasis= 156 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 156 NOA= 36 NOB= 36 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.11503004D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=113519400. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.11D-14 2.56D-09 XBig12= 1.53D+02 7.27D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.11D-14 2.56D-09 XBig12= 8.53D+01 2.25D+00. 39 vectors produced by pass 2 Test12= 1.11D-14 2.56D-09 XBig12= 1.29D+00 2.45D-01. 39 vectors produced by pass 3 Test12= 1.11D-14 2.56D-09 XBig12= 6.22D-03 1.34D-02. 39 vectors produced by pass 4 Test12= 1.11D-14 2.56D-09 XBig12= 1.27D-05 4.71D-04. 39 vectors produced by pass 5 Test12= 1.11D-14 2.56D-09 XBig12= 1.30D-08 2.10D-05. 8 vectors produced by pass 6 Test12= 1.11D-14 2.56D-09 XBig12= 1.32D-11 5.11D-07. 2 vectors produced by pass 7 Test12= 1.11D-14 2.56D-09 XBig12= 1.23D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 244 with 39 vectors. Isotropic polarizability for W= 0.000000 64.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.72964 -24.72258 -24.72258 -10.43675 -10.24725 Alpha occ. eigenvalues -- -10.24173 -10.22386 -10.22325 -10.22089 -10.21504 Alpha occ. eigenvalues -- -1.30301 -1.21777 -1.21271 -0.89205 -0.79782 Alpha occ. eigenvalues -- -0.76162 -0.70832 -0.63649 -0.61027 -0.58074 Alpha occ. eigenvalues -- -0.57686 -0.56355 -0.51369 -0.47756 -0.45741 Alpha occ. eigenvalues -- -0.45439 -0.43118 -0.42350 -0.41848 -0.41176 Alpha occ. eigenvalues -- -0.39820 -0.39459 -0.38562 -0.28192 -0.28002 Alpha occ. eigenvalues -- -0.27802 Alpha virt. eigenvalues -- -0.09057 -0.04661 -0.00283 0.09645 0.13407 Alpha virt. eigenvalues -- 0.13594 0.14184 0.17531 0.21519 0.22814 Alpha virt. eigenvalues -- 0.24229 0.26156 0.29556 0.34978 0.38418 Alpha virt. eigenvalues -- 0.41933 0.46200 0.47778 0.48338 0.49568 Alpha virt. eigenvalues -- 0.51990 0.53194 0.56679 0.57186 0.57786 Alpha virt. eigenvalues -- 0.59719 0.61476 0.61867 0.65029 0.66739 Alpha virt. eigenvalues -- 0.68066 0.69938 0.73046 0.76247 0.80645 Alpha virt. eigenvalues -- 0.82114 0.82507 0.86972 0.89906 0.93309 Alpha virt. eigenvalues -- 0.95823 1.03166 1.06721 1.08475 1.09425 Alpha virt. eigenvalues -- 1.10647 1.12498 1.14588 1.21009 1.23077 Alpha virt. eigenvalues -- 1.27730 1.30835 1.32403 1.33837 1.37644 Alpha virt. eigenvalues -- 1.38172 1.39123 1.40435 1.41516 1.44909 Alpha virt. eigenvalues -- 1.48968 1.52095 1.53482 1.60166 1.61993 Alpha virt. eigenvalues -- 1.66365 1.68729 1.73084 1.75837 1.77760 Alpha virt. eigenvalues -- 1.80337 1.82901 1.85672 1.87400 1.91428 Alpha virt. eigenvalues -- 1.97233 1.98615 1.99630 2.00507 2.03089 Alpha virt. eigenvalues -- 2.03411 2.06523 2.08415 2.10333 2.12451 Alpha virt. eigenvalues -- 2.12611 2.14666 2.21127 2.21728 2.27641 Alpha virt. eigenvalues -- 2.30730 2.36109 2.37708 2.46440 2.48419 Alpha virt. eigenvalues -- 2.49987 2.60007 2.65428 2.70641 2.71175 Alpha virt. eigenvalues -- 2.76625 2.78433 2.80997 2.89193 2.90865 Alpha virt. eigenvalues -- 3.02375 3.03034 3.08022 3.16211 3.39204 Alpha virt. eigenvalues -- 4.04929 4.07215 4.09741 4.25312 4.31255 Alpha virt. eigenvalues -- 4.32251 4.46108 4.62258 4.76058 5.53571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096397 0.280343 -0.037041 0.004395 -0.000192 0.006755 2 C 0.280343 5.049684 0.520251 -0.019194 -0.025210 -0.042691 3 C -0.037041 0.520251 4.994460 0.508645 -0.033472 -0.063510 4 C 0.004395 -0.019194 0.508645 4.944659 0.540721 -0.043951 5 C -0.000192 -0.025210 -0.033472 0.540721 4.854473 0.545557 6 C 0.006755 -0.042691 -0.063510 -0.043951 0.545557 4.922987 7 C -0.027944 0.486422 -0.067745 -0.063695 -0.058983 0.701817 8 H 0.000007 0.000090 0.003965 -0.048364 0.353383 -0.038634 9 H -0.000072 0.003770 -0.033213 0.350247 -0.042664 0.005945 10 H -0.005274 -0.044651 0.349890 -0.035640 0.004237 0.001833 11 F 0.289669 -0.050397 0.004955 0.000584 -0.000005 -0.000024 12 F 0.292117 -0.052470 0.001402 -0.000024 -0.000002 0.000328 13 F 0.292117 -0.052470 0.001402 -0.000024 -0.000002 0.000328 7 8 9 10 11 12 1 C -0.027944 0.000007 -0.000072 -0.005274 0.289669 0.292117 2 C 0.486422 0.000090 0.003770 -0.044651 -0.050397 -0.052470 3 C -0.067745 0.003965 -0.033213 0.349890 0.004955 0.001402 4 C -0.063695 -0.048364 0.350247 -0.035640 0.000584 -0.000024 5 C -0.058983 0.353383 -0.042664 0.004237 -0.000005 -0.000002 6 C 0.701817 -0.038634 0.005945 0.001833 -0.000024 0.000328 7 C 5.028217 0.006341 0.002174 0.006552 0.002910 0.002910 8 H 0.006341 0.565335 -0.002857 -0.000075 -0.000000 -0.000000 9 H 0.002174 -0.002857 0.563797 -0.002140 0.000000 0.000000 10 H 0.006552 -0.000075 -0.002140 0.551446 0.008075 0.000133 11 F 0.002910 -0.000000 0.000000 0.008075 9.091055 -0.037809 12 F 0.002910 -0.000000 0.000000 0.000133 -0.037809 9.093881 13 F 0.002910 -0.000000 0.000000 0.000133 -0.037809 -0.040201 13 1 C 0.292117 2 C -0.052470 3 C 0.001402 4 C -0.000024 5 C -0.000002 6 C 0.000328 7 C 0.002910 8 H -0.000000 9 H 0.000000 10 H 0.000133 11 F -0.037809 12 F -0.040201 13 F 9.093881 Mulliken charges: 1 1 C 0.808722 2 C -0.053476 3 C -0.149989 4 C -0.138359 5 C -0.137840 6 C 0.003258 7 C -0.021885 8 H 0.160809 9 H 0.155012 10 H 0.165481 11 F -0.271202 12 F -0.260265 13 F -0.260265 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.808722 2 C -0.053476 3 C 0.015491 4 C 0.016654 5 C 0.022969 6 C 0.003258 7 C -0.021885 11 F -0.271202 12 F -0.260265 13 F -0.260265 APT charges: 1 1 C 1.721895 2 C 0.088897 3 C -0.057855 4 C -0.059527 5 C 0.181286 6 C -0.148682 7 C -0.238701 8 H 0.046378 9 H 0.049510 10 H 0.079499 11 F -0.526541 12 F -0.568080 13 F -0.568080 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.721895 2 C 0.088897 3 C 0.021644 4 C -0.010017 5 C 0.227664 6 C -0.148682 7 C -0.238701 11 F -0.526541 12 F -0.568080 13 F -0.568080 Electronic spatial extent (au): = 1327.6812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1948 Y= 2.9210 Z= 0.0000 Tot= 3.1559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3687 YY= -48.3111 ZZ= -55.8901 XY= 1.2937 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1787 YY= 3.8789 ZZ= -3.7002 XY= 1.2937 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9123 YYY= -9.1330 ZZZ= 0.0000 XYY= 3.1063 XXY= -10.6750 XXZ= 0.0000 XZZ= 2.7754 YZZ= -17.9425 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.8141 YYYY= -1006.6021 ZZZZ= -114.3094 XXXY= 50.4628 XXXZ= -0.0000 YYYX= 34.7747 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -234.0145 XXZZ= -75.1241 YYZZ= -221.4318 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 11.3154 N-N= 5.003435683100D+02 E-N=-2.336217608232D+03 KE= 5.634301752075D+02 Symmetry A' KE= 4.491017730393D+02 Symmetry A" KE= 1.143284021682D+02 Exact polarizability: 68.624 -1.335 93.177 -0.000 -0.000 31.056 Approx polarizability: 127.579 -2.687 176.564 -0.000 -0.000 47.270 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7406 -0.0007 0.0003 0.0011 1.6949 2.9115 Low frequencies --- 11.8226 123.4471 188.0283 Diagonal vibrational polarizability: 4.9821460 27.1267974 106.2345320 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 11.7980 123.4471 188.0283 Red. masses -- 7.8903 6.9095 9.0088 Frc consts -- 0.0006 0.0620 0.1877 IR Inten -- 0.5097 0.0119 0.2578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.00 -0.00 -0.07 -0.09 -0.01 0.00 2 6 0.00 -0.00 0.04 -0.00 0.00 -0.30 -0.28 -0.02 0.00 3 6 0.00 0.00 -0.26 -0.00 -0.00 -0.22 -0.15 -0.17 0.00 4 6 -0.00 0.00 -0.28 0.00 -0.00 0.08 0.10 -0.15 -0.00 5 6 -0.00 -0.00 0.01 0.00 0.00 0.32 0.20 0.06 -0.00 6 6 -0.00 -0.00 0.28 0.00 0.00 0.09 0.05 0.20 -0.00 7 6 0.00 -0.00 0.31 -0.00 0.00 -0.17 -0.20 0.16 0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.66 0.36 0.08 -0.00 9 1 -0.00 0.00 -0.51 0.00 -0.00 0.20 0.21 -0.30 -0.00 10 1 0.00 0.00 -0.48 -0.00 -0.00 -0.29 -0.22 -0.33 0.00 11 9 0.00 -0.00 0.24 0.00 0.00 0.06 0.03 0.39 -0.00 12 9 -0.21 -0.04 -0.13 -0.05 0.26 0.04 0.09 -0.20 -0.01 13 9 0.21 0.04 -0.13 0.05 -0.26 0.04 0.09 -0.20 0.01 4 5 6 A" A' A' Frequencies -- 312.8374 324.2544 400.8404 Red. masses -- 6.8236 10.9568 11.5796 Frc consts -- 0.3935 0.6787 1.0962 IR Inten -- 0.5536 3.1869 1.0275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.13 -0.00 0.16 -0.00 -0.06 0.01 0.00 2 6 0.00 0.00 0.01 -0.05 -0.02 -0.00 0.26 0.00 0.00 3 6 0.00 0.00 0.25 0.03 -0.21 0.00 0.24 0.13 -0.00 4 6 -0.00 0.00 0.10 0.09 -0.24 0.00 0.04 0.12 -0.00 5 6 -0.00 0.00 -0.23 0.07 -0.29 -0.00 -0.07 -0.07 0.00 6 6 -0.00 0.00 0.09 0.13 -0.31 0.00 0.08 -0.18 -0.00 7 6 0.00 0.00 0.32 -0.23 -0.34 0.00 0.24 -0.15 -0.00 8 1 -0.00 0.00 -0.69 0.04 -0.30 -0.00 -0.23 -0.09 0.00 9 1 -0.00 0.00 0.02 0.06 -0.21 0.00 -0.07 0.26 -0.00 10 1 0.00 0.00 0.33 -0.02 -0.32 0.00 0.29 0.28 -0.00 11 9 -0.00 -0.00 -0.15 0.02 0.25 -0.00 0.03 0.40 0.00 12 9 -0.09 0.25 -0.04 -0.03 0.29 0.05 -0.25 -0.17 -0.18 13 9 0.09 -0.25 -0.04 -0.03 0.29 -0.05 -0.25 -0.17 0.18 7 8 9 A" A' A" Frequencies -- 434.3365 439.3016 492.9215 Red. masses -- 9.2032 9.8760 10.3926 Frc consts -- 1.0229 1.1229 1.4878 IR Inten -- 0.0492 116.9779 1.5804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.18 2 6 -0.00 0.00 0.02 -0.08 0.10 0.00 -0.00 0.00 -0.35 3 6 -0.00 0.00 0.26 -0.12 0.19 -0.00 -0.00 -0.00 -0.01 4 6 0.00 0.00 -0.19 0.04 0.25 0.00 -0.00 -0.00 0.19 5 6 0.00 0.00 -0.15 0.02 0.24 0.00 0.00 -0.00 -0.18 6 6 0.00 -0.00 0.60 0.56 -0.15 -0.00 -0.00 0.00 0.11 7 6 -0.00 -0.00 -0.51 -0.40 -0.27 0.00 -0.00 0.00 0.16 8 1 -0.00 0.00 -0.23 -0.26 0.19 0.00 0.00 0.00 -0.53 9 1 0.00 0.00 -0.30 0.07 0.21 0.00 -0.00 -0.00 0.30 10 1 -0.00 0.00 0.33 -0.10 0.23 -0.00 -0.00 -0.00 0.05 11 9 -0.00 -0.00 0.02 -0.02 -0.11 0.00 0.00 -0.00 0.40 12 9 0.01 0.02 -0.01 0.01 -0.08 -0.03 0.29 -0.01 -0.11 13 9 -0.01 -0.02 -0.01 0.01 -0.08 0.03 -0.29 0.01 -0.11 10 11 12 A' A" A' Frequencies -- 573.7334 575.7744 659.7242 Red. masses -- 14.0733 3.5732 10.1102 Frc consts -- 2.7294 0.6979 2.5926 IR Inten -- 0.5614 0.0166 16.9768 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.04 -0.00 -0.00 -0.00 0.06 -0.04 0.24 -0.00 2 6 -0.12 0.02 0.00 0.00 -0.00 0.00 -0.02 0.33 0.00 3 6 -0.17 -0.09 0.00 -0.00 0.00 -0.23 0.23 0.13 -0.00 4 6 -0.02 -0.10 0.00 -0.00 0.00 0.27 0.26 0.08 0.00 5 6 0.07 0.01 0.00 -0.00 0.00 -0.22 0.08 -0.32 -0.00 6 6 -0.09 0.11 -0.00 0.00 0.00 0.14 -0.29 -0.01 -0.00 7 6 -0.19 0.08 -0.00 0.00 0.00 -0.06 -0.27 -0.02 -0.00 8 1 0.21 0.04 0.00 -0.00 0.00 -0.28 0.10 -0.31 0.00 9 1 0.06 -0.21 0.00 0.00 0.00 0.66 0.06 0.35 0.00 10 1 -0.22 -0.22 0.00 -0.00 0.00 -0.52 0.11 -0.16 -0.00 11 9 0.48 -0.16 -0.00 0.00 0.00 -0.07 -0.22 -0.10 0.00 12 9 -0.17 0.07 -0.37 -0.06 -0.04 0.05 0.12 -0.08 -0.17 13 9 -0.17 0.07 0.37 0.06 0.04 0.05 0.12 -0.08 0.17 13 14 15 A" A' A" Frequencies -- 665.6174 768.9396 786.8763 Red. masses -- 6.4265 11.3504 1.1996 Frc consts -- 1.6775 3.9541 0.4376 IR Inten -- 0.9211 7.9299 52.6878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.10 0.02 -0.22 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.55 -0.06 0.06 0.00 0.00 -0.00 0.02 3 6 -0.00 -0.00 -0.10 0.01 0.20 0.00 0.00 -0.00 -0.03 4 6 -0.00 -0.00 0.05 0.32 0.26 -0.00 0.00 -0.00 -0.09 5 6 -0.00 0.00 -0.00 0.12 -0.20 -0.00 -0.00 -0.00 -0.08 6 6 0.00 0.00 -0.05 -0.23 0.02 -0.00 -0.00 -0.00 0.02 7 6 0.00 0.00 -0.12 -0.20 -0.00 0.00 -0.00 -0.00 0.03 8 1 -0.00 0.00 0.15 0.01 -0.22 -0.00 -0.00 -0.00 0.60 9 1 -0.00 -0.00 0.06 0.22 0.40 -0.00 0.00 -0.00 0.67 10 1 -0.00 0.00 -0.73 -0.07 -0.02 -0.00 0.00 0.00 0.43 11 9 0.00 0.00 0.10 0.32 0.01 0.00 0.00 -0.00 0.00 12 9 0.11 0.13 -0.11 -0.16 -0.04 0.29 0.01 0.01 -0.01 13 9 -0.11 -0.13 -0.11 -0.16 -0.04 -0.29 -0.01 -0.01 -0.01 16 17 18 A' A" A" Frequencies -- 872.8467 911.8028 956.9127 Red. masses -- 6.6916 1.3549 1.3419 Frc consts -- 3.0037 0.6637 0.7240 IR Inten -- 54.0218 2.6682 1.2382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 2 6 0.06 0.20 -0.00 -0.00 -0.00 0.06 0.00 0.00 -0.02 3 6 0.45 -0.14 -0.00 -0.00 0.00 -0.13 0.00 0.00 0.09 4 6 -0.22 -0.21 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.13 5 6 -0.11 0.15 0.00 0.00 -0.00 0.10 0.00 0.00 0.08 6 6 0.03 0.09 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 7 6 -0.25 0.03 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 8 1 0.17 0.19 -0.00 0.00 -0.00 -0.65 0.00 0.00 -0.45 9 1 -0.42 0.07 -0.00 0.00 -0.00 0.17 -0.00 0.00 0.71 10 1 0.51 0.01 0.00 -0.00 0.00 0.72 0.00 0.00 -0.52 11 9 0.11 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 12 9 -0.04 -0.04 0.08 0.00 0.01 -0.01 -0.00 -0.00 0.00 13 9 -0.04 -0.04 -0.08 -0.00 -0.01 -0.01 0.00 0.00 0.00 19 20 21 A' A' A' Frequencies -- 1051.8236 1109.6858 1154.0809 Red. masses -- 2.5691 3.9276 1.7774 Frc consts -- 1.6746 2.8496 1.3948 IR Inten -- 25.0041 95.2274 53.8413 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.00 -0.08 0.22 0.00 -0.09 -0.08 0.00 2 6 0.06 0.09 -0.00 -0.11 0.21 -0.00 -0.09 -0.06 -0.00 3 6 -0.12 0.15 -0.00 -0.06 0.02 0.00 0.04 -0.02 0.00 4 6 -0.17 -0.10 -0.00 0.02 -0.09 -0.00 -0.05 0.06 0.00 5 6 0.14 -0.14 -0.00 -0.13 -0.14 -0.00 0.01 -0.12 0.00 6 6 0.04 0.00 -0.00 0.17 -0.01 0.00 0.09 0.03 0.00 7 6 0.01 0.01 0.00 0.18 0.09 0.00 0.02 0.06 -0.00 8 1 0.70 -0.07 0.00 -0.66 -0.23 -0.00 0.14 -0.11 -0.00 9 1 -0.21 -0.09 -0.00 0.04 -0.13 0.00 -0.57 0.75 0.00 10 1 0.03 0.56 -0.00 -0.25 -0.43 -0.00 -0.01 -0.15 -0.00 11 9 -0.00 -0.01 0.00 0.09 -0.06 -0.00 0.02 -0.00 -0.00 12 9 -0.02 -0.03 0.03 -0.02 -0.05 0.05 0.02 0.03 -0.03 13 9 -0.02 -0.03 -0.03 -0.02 -0.05 -0.05 0.02 0.03 0.03 22 23 24 A' A" A' Frequencies -- 1191.5839 1199.6470 1228.7036 Red. masses -- 1.7761 12.8741 5.2236 Frc consts -- 1.4858 10.9163 4.6464 IR Inten -- 63.8273 260.0008 124.9837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 -0.00 -0.00 -0.00 0.91 0.51 -0.05 0.00 2 6 -0.08 -0.05 0.00 -0.00 -0.00 -0.10 -0.08 -0.04 -0.00 3 6 0.06 0.09 -0.00 0.00 0.00 0.02 0.03 -0.03 0.00 4 6 0.04 -0.08 -0.00 0.00 -0.00 0.01 0.02 -0.04 0.00 5 6 -0.04 -0.07 0.00 -0.00 -0.00 -0.00 -0.04 -0.11 0.00 6 6 0.04 0.05 -0.00 -0.00 0.00 0.01 0.10 0.10 0.00 7 6 -0.02 0.04 -0.00 -0.00 -0.00 -0.00 -0.05 0.12 -0.00 8 1 -0.37 -0.12 0.00 -0.00 -0.00 -0.07 -0.65 -0.21 -0.00 9 1 0.22 -0.33 -0.00 0.00 -0.00 0.02 -0.20 0.23 -0.00 10 1 0.31 0.73 0.00 0.00 0.00 -0.11 0.15 0.24 0.00 11 9 0.03 -0.00 0.00 0.00 -0.00 -0.06 -0.17 0.05 -0.00 12 9 0.02 0.03 -0.03 0.09 0.11 -0.23 -0.05 -0.02 0.03 13 9 0.02 0.03 0.03 -0.09 -0.11 -0.23 -0.05 -0.02 -0.03 25 26 27 A' A' A' Frequencies -- 1323.3025 1330.8264 1471.4051 Red. masses -- 2.6264 3.0552 2.7078 Frc consts -- 2.7097 3.1881 3.4540 IR Inten -- 9.7411 216.3947 0.8862 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.00 -0.02 0.31 -0.00 0.01 0.07 0.00 2 6 -0.21 -0.04 0.00 -0.10 -0.17 -0.00 0.02 -0.11 -0.00 3 6 0.07 0.12 0.00 0.01 -0.13 0.00 0.08 -0.07 0.00 4 6 0.12 -0.07 -0.00 0.03 0.07 -0.00 -0.12 0.23 -0.00 5 6 -0.20 0.05 -0.00 0.09 0.05 -0.00 -0.10 -0.16 0.00 6 6 0.01 -0.02 0.00 -0.05 -0.03 -0.00 0.09 0.03 -0.00 7 6 0.09 -0.07 0.00 0.02 -0.02 0.00 -0.06 0.10 0.00 8 1 0.90 0.21 0.00 -0.14 0.02 0.00 0.45 -0.10 0.00 9 1 0.04 0.06 -0.00 -0.16 0.33 -0.00 0.51 -0.59 -0.00 10 1 0.02 -0.01 0.00 0.35 0.73 -0.00 0.06 -0.17 -0.00 11 9 -0.01 -0.00 0.00 0.04 -0.04 0.00 0.00 -0.00 -0.00 12 9 -0.01 -0.00 0.00 -0.01 -0.03 0.03 -0.00 -0.00 0.00 13 9 -0.01 -0.00 -0.00 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 28 29 30 A' A' A' Frequencies -- 1487.2811 1523.5190 2031.2525 Red. masses -- 6.2984 4.0146 11.4648 Frc consts -- 8.2085 5.4902 27.8705 IR Inten -- 32.4028 12.2155 0.8703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.00 0.02 -0.15 -0.00 -0.00 -0.00 -0.00 2 6 0.38 -0.10 -0.00 -0.05 0.31 0.00 -0.04 0.10 0.00 3 6 -0.21 -0.08 0.00 -0.10 -0.31 -0.00 -0.03 -0.12 -0.00 4 6 0.26 -0.13 -0.00 0.06 0.13 0.00 -0.07 0.11 -0.00 5 6 -0.32 -0.06 0.00 -0.08 -0.01 -0.00 -0.01 -0.12 0.00 6 6 0.09 0.17 -0.00 0.01 -0.12 0.00 -0.00 0.68 -0.00 7 6 -0.17 0.08 0.00 0.09 0.03 -0.00 0.15 -0.64 -0.00 8 1 0.32 0.04 -0.00 0.36 0.06 0.00 -0.10 -0.16 -0.00 9 1 -0.21 0.50 0.00 0.13 0.07 0.00 0.07 -0.06 0.00 10 1 -0.06 0.34 -0.00 0.29 0.70 0.00 0.04 0.05 0.00 11 9 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 9 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 13 9 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 31 32 33 A' A' A' Frequencies -- 3191.9418 3219.7419 3230.5591 Red. masses -- 1.0874 1.0912 1.0945 Frc consts -- 6.5278 6.6647 6.7301 IR Inten -- 2.9623 0.7315 12.8903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.02 -0.01 0.00 -0.08 0.03 0.00 -0.01 0.01 0.00 4 6 -0.06 -0.05 0.00 -0.02 -0.02 -0.00 -0.02 -0.01 0.00 5 6 -0.00 0.01 -0.00 -0.00 0.02 0.00 0.01 -0.08 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 0.02 -0.18 -0.00 0.03 -0.18 -0.00 -0.14 0.95 0.00 9 1 0.75 0.57 0.00 0.18 0.14 0.00 0.18 0.13 0.00 10 1 -0.25 0.09 0.00 0.89 -0.35 -0.00 0.12 -0.05 0.00 11 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 9 and mass 18.99840 Atom 12 has atomic number 9 and mass 18.99840 Atom 13 has atomic number 9 and mass 18.99840 Molecular mass: 144.01868 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 579.763116 1939.433927 2199.759047 X -0.097272 0.995258 0.000000 Y 0.995258 0.097272 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14940 0.04466 0.03937 Rotational constants (GHZ): 3.11289 0.93055 0.82043 Zero-point vibrational energy 210814.0 (Joules/Mol) 50.38575 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.97 177.61 270.53 450.10 466.53 (Kelvin) 576.72 624.91 632.06 709.20 825.47 828.41 949.20 957.68 1106.33 1132.14 1255.83 1311.88 1376.78 1513.34 1596.59 1660.47 1714.42 1726.02 1767.83 1903.94 1914.76 2117.02 2139.87 2192.00 2922.52 4592.49 4632.49 4648.05 Zero-point correction= 0.080295 (Hartree/Particle) Thermal correction to Energy= 0.088289 Thermal correction to Enthalpy= 0.089233 Thermal correction to Gibbs Free Energy= 0.045539 Sum of electronic and zero-point Energies= -567.865349 Sum of electronic and thermal Energies= -567.857355 Sum of electronic and thermal Enthalpies= -567.856411 Sum of electronic and thermal Free Energies= -567.900105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.402 29.272 91.962 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.805 Rotational 0.889 2.981 29.293 Vibrational 53.625 23.310 21.863 Vibration 1 0.593 1.987 7.683 Vibration 2 0.610 1.929 3.046 Vibration 3 0.633 1.856 2.247 Vibration 4 0.701 1.649 1.347 Vibration 5 0.709 1.627 1.289 Vibration 6 0.767 1.468 0.960 Vibration 7 0.795 1.395 0.845 Vibration 8 0.799 1.384 0.829 Vibration 9 0.849 1.266 0.676 Vibration 10 0.930 1.088 0.497 Vibration 11 0.932 1.084 0.493 Q Log10(Q) Ln(Q) Total Bot 0.113111D-20 -20.946497 -48.231092 Total V=0 0.969434D+16 15.986518 36.810319 Vib (Bot) 0.295750D-34 -34.529075 -79.506134 Vib (Bot) 1 0.175620D+02 1.244574 2.865737 Vib (Bot) 2 0.165408D+01 0.218558 0.503247 Vib (Bot) 3 0.106517D+01 0.027421 0.063138 Vib (Bot) 4 0.603445D+00 -0.219362 -0.505100 Vib (Bot) 5 0.578256D+00 -0.237880 -0.547739 Vib (Bot) 6 0.444382D+00 -0.352243 -0.811070 Vib (Bot) 7 0.399799D+00 -0.398158 -0.916792 Vib (Bot) 8 0.393732D+00 -0.404800 -0.932086 Vib (Bot) 9 0.335515D+00 -0.474288 -1.092089 Vib (Bot) 10 0.267262D+00 -0.573063 -1.319526 Vib (Bot) 11 0.265775D+00 -0.575486 -1.325106 Vib (V=0) 0.253478D+03 2.403940 5.535277 Vib (V=0) 1 0.180691D+02 1.256937 2.894204 Vib (V=0) 2 0.222800D+01 0.347916 0.801106 Vib (V=0) 3 0.167669D+01 0.224452 0.516821 Vib (V=0) 4 0.128367D+01 0.108455 0.249727 Vib (V=0) 5 0.126445D+01 0.101901 0.234635 Vib (V=0) 6 0.116894D+01 0.067791 0.156094 Vib (V=0) 7 0.114019D+01 0.056976 0.131192 Vib (V=0) 8 0.113642D+01 0.055537 0.127879 Vib (V=0) 9 0.110214D+01 0.042236 0.097252 Vib (V=0) 10 0.106695D+01 0.028143 0.064801 Vib (V=0) 11 0.106625D+01 0.027858 0.064145 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.679332D+08 7.832082 18.034036 Rotational 0.562984D+06 5.750496 13.241006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036677 0.000000000 -0.000033777 2 6 -0.000026908 0.000000000 0.000063069 3 6 0.000027307 -0.000000000 -0.000085727 4 6 -0.000004952 0.000000000 0.000014581 5 6 -0.000036579 0.000000000 0.000028423 6 6 0.000134348 -0.000000000 -0.000030724 7 6 -0.000120645 0.000000000 0.000001021 8 1 -0.000010943 0.000000000 -0.000000700 9 1 -0.000003767 0.000000000 -0.000002891 10 1 -0.000004878 -0.000000000 0.000016528 11 9 0.000028416 -0.000000000 -0.000003997 12 9 -0.000009038 0.000006316 0.000017097 13 9 -0.000009038 -0.000006316 0.000017097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134348 RMS 0.000036971 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094220 RMS 0.000023711 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 --- 0.00014 0.01129 0.01505 0.01817 0.02093 Eigenvalues --- 0.02441 0.03223 0.03859 0.05551 0.10866 Eigenvalues --- 0.11703 0.12077 0.12882 0.13465 0.16723 Eigenvalues --- 0.19753 0.20258 0.22411 0.25316 0.26099 Eigenvalues --- 0.28858 0.36043 0.36425 0.36630 0.36663 Eigenvalues --- 0.37236 0.38948 0.40610 0.42803 0.49893 Eigenvalues --- 0.50357 0.52298 0.83018 Angle between quadratic step and forces= 27.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032945 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 6.68D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84069 0.00000 0.00000 0.00011 0.00011 2.84080 R2 2.55268 0.00003 0.00000 0.00006 0.00006 2.55274 R3 2.55046 -0.00001 0.00000 -0.00001 -0.00001 2.55045 R4 2.55046 -0.00001 0.00000 -0.00001 -0.00001 2.55045 R5 2.66555 -0.00000 0.00000 -0.00006 -0.00006 2.66549 R6 2.62421 0.00003 0.00000 0.00030 0.00030 2.62451 R7 2.65673 0.00002 0.00000 0.00009 0.00009 2.65682 R8 2.05153 -0.00001 0.00000 -0.00006 -0.00006 2.05148 R9 2.67004 -0.00000 0.00000 0.00006 0.00006 2.67009 R10 2.05485 -0.00000 0.00000 -0.00001 -0.00001 2.05484 R11 2.60894 -0.00004 0.00000 -0.00034 -0.00034 2.60860 R12 2.04919 -0.00000 0.00000 -0.00003 -0.00003 2.04916 R13 2.36131 -0.00001 0.00000 0.00001 0.00001 2.36132 A1 1.94896 0.00000 0.00000 0.00008 0.00008 1.94904 A2 1.94372 -0.00002 0.00000 -0.00008 -0.00008 1.94365 A3 1.94372 -0.00002 0.00000 -0.00008 -0.00008 1.94365 A4 1.87802 0.00002 0.00000 0.00004 0.00004 1.87806 A5 1.87802 0.00002 0.00000 0.00004 0.00004 1.87806 A6 1.86755 0.00001 0.00000 -0.00000 -0.00000 1.86755 A7 2.15237 -0.00007 0.00000 -0.00048 -0.00048 2.15189 A8 2.17343 0.00003 0.00000 -0.00018 -0.00018 2.17325 A9 1.95739 0.00004 0.00000 0.00066 0.00066 1.95804 A10 2.12894 -0.00001 0.00000 -0.00005 -0.00005 2.12890 A11 2.07225 0.00002 0.00000 0.00019 0.00019 2.07244 A12 2.08199 -0.00001 0.00000 -0.00014 -0.00014 2.08185 A13 2.13657 -0.00001 0.00000 -0.00005 -0.00005 2.13653 A14 2.07525 0.00000 0.00000 0.00005 0.00005 2.07529 A15 2.07136 0.00000 0.00000 -0.00000 -0.00000 2.07136 A16 1.91466 -0.00003 0.00000 -0.00057 -0.00057 1.91409 A17 2.14265 0.00002 0.00000 0.00033 0.00033 2.14298 A18 2.22588 0.00000 0.00000 0.00023 0.00023 2.22611 A19 2.26345 0.00009 0.00000 0.00160 0.00160 2.26505 A20 2.16536 -0.00009 0.00000 -0.00160 -0.00160 2.16376 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 2.10001 0.00001 0.00000 0.00005 0.00005 2.10006 D4 -1.04158 0.00001 0.00000 0.00005 0.00005 -1.04153 D5 -2.10001 -0.00001 0.00000 -0.00005 -0.00005 -2.10006 D6 1.04158 -0.00001 0.00000 -0.00005 -0.00005 1.04153 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-2.029899D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5032 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3508 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3496 -DE/DX = 0.0 ! ! R4 R(1,13) 1.3496 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4105 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3887 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4059 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4129 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0874 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3806 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0844 -DE/DX = 0.0 ! ! R13 R(6,7) 1.2496 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.667 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.3671 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.3671 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.6028 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.6028 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.0029 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.3215 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 124.5286 -DE/DX = 0.0 ! ! A9 A(3,2,7) 112.1499 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.9794 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.7313 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.2893 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.4166 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.9029 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.6805 -DE/DX = 0.0 ! ! A16 A(4,5,6) 109.702 -DE/DX = 0.0 ! ! A17 A(4,5,8) 122.7646 -DE/DX = 0.0 ! ! A18 A(6,5,8) 127.5334 -DE/DX = 0.0 ! ! A19 A(5,6,7) 129.686 -DE/DX = 0.0001 ! ! A20 A(2,7,6) 124.066 -DE/DX = -0.0001 ! ! D1 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 120.3217 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -59.6783 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -120.3217 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) 59.6783 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D22 D(8,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.124162D+01 0.315589D+01 0.105269D+02 x 0.619044D+00 0.157345D+01 0.524847D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.107630D+01 0.273567D+01 0.912523D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.642855D+02 0.952612D+01 0.105992D+02 aniso 0.542402D+02 0.803757D+01 0.894300D+01 xx 0.687072D+02 0.101814D+02 0.113283D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.310556D+02 0.460197D+01 0.512038D+01 zx 0.195572D+01 0.289808D+00 0.322455D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.930936D+02 0.137951D+02 0.153491D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01052443 -0.00000000 -0.01104245 6 -1.38237534 -0.00000000 2.47643533 6 -0.13912969 -0.00000000 4.83429508 6 -1.47627478 -0.00000000 7.12999885 6 -4.14434598 -0.00000000 7.23239020 6 -5.11743785 -0.00000000 4.81171152 6 -3.99382383 -0.00000000 2.73487060 1 -5.18644725 -0.00000000 8.99681578 1 -0.42169700 -0.00000000 8.89359294 1 1.91213290 0.00000000 4.86757892 9 2.52197013 0.00000000 0.30933091 9 -0.61177582 -2.05024018 -1.40382295 9 -0.61177582 2.05024018 -1.40382295 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.124162D+01 0.315589D+01 0.105269D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.124162D+01 0.315589D+01 0.105269D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.642855D+02 0.952612D+01 0.105992D+02 aniso 0.542402D+02 0.803757D+01 0.894300D+01 xx 0.730786D+02 0.108291D+02 0.120490D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.310556D+02 0.460197D+01 0.512038D+01 zx -0.955612D+01 -0.141607D+01 -0.157559D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.887222D+02 0.131473D+02 0.146283D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C7H3F3\BESSELMAN\17-Feb-2021 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C7H3F3 2-trifluoromethylbenzene 2\\0,1\C,-0.0077410978,0.,-0.00228 86264\C,0.0192537974,0.,1.500697466\C,1.2116353874,0.,2.254271778\C,1. 2039536717,0.,3.6601316166\C,0.0070833591,0.,4.4110306711\C,-1.0779484 29,0.,3.5573643351\C,-1.1104729728,0.,2.3082371839\H,-0.0054270683,0., 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IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 9 minutes 56.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 50.1 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 17 05:49:24 2021.