Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/456324/Gau-16667.inp" -scrdir="/scratch/webmo-13362/456324/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16668. 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 13-Feb-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. -------------------------------------------- #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; --- SF6 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 3 A3 2 D2 0 F 1 B5 2 A4 3 D3 0 F 1 B6 2 A5 3 D4 0 Variables: B1 1.74 B2 1.74 B3 1.74 B4 1.74 B5 1.74 B6 1.74 A1 90. A2 90. A3 90. A4 90. A5 90. D1 -90. D2 180. D3 90. D4 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.74 estimate D2E/DX2 ! ! R2 R(1,3) 1.74 estimate D2E/DX2 ! ! R3 R(1,4) 1.74 estimate D2E/DX2 ! ! R4 R(1,5) 1.74 estimate D2E/DX2 ! ! R5 R(1,6) 1.74 estimate D2E/DX2 ! ! R6 R(1,7) 1.74 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,7) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,7) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,7,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(4,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(2,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! A17 L(3,1,7,2,-2) 180.0 estimate D2E/DX2 ! ! A18 L(4,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,7,4) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,7,6) -90.0 estimate D2E/DX2 ! ! D5 D(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,7,5) 90.0 estimate D2E/DX2 ! ! D8 D(5,1,7,6) 90.0 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= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.740000 3 9 0 1.740000 0.000000 0.000000 4 9 0 0.000000 1.740000 0.000000 5 9 0 0.000000 0.000000 -1.740000 6 9 0 0.000000 -1.740000 0.000000 7 9 0 -1.740000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.740000 0.000000 3 F 1.740000 2.460732 0.000000 4 F 1.740000 2.460732 2.460732 0.000000 5 F 1.740000 3.480000 2.460732 2.460732 0.000000 6 F 1.740000 2.460732 2.460732 3.480000 2.460732 7 F 1.740000 2.460732 3.480000 2.460732 2.460732 6 7 6 F 0.000000 7 F 2.460732 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 -0.000000 -0.000000 1.740000 3 9 0 -0.000000 1.740000 -0.000000 4 9 0 -1.740000 -0.000000 -0.000000 5 9 0 -0.000000 -0.000000 -1.740000 6 9 0 1.740000 -0.000000 0.000000 7 9 0 -0.000000 -1.740000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1965526 2.1965526 2.1965526 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 31 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 508.7423916163 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+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= 109 RedAO= T EigKep= 1.88D-03 NBF= 31 8 8 8 3 17 17 17 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 8 8 3 17 17 17 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (T1U) (T1U) (T1U) (A2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=23604284. 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) = -997.045763257 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (T1U) (T1U) (T1U) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -89.33882 -24.77416 -24.77416 -24.77416 -24.77416 Alpha occ. eigenvalues -- -24.77416 -24.77416 -8.33518 -6.30148 -6.30148 Alpha occ. eigenvalues -- -6.30148 -1.31038 -1.23542 -1.23542 -1.23542 Alpha occ. eigenvalues -- -1.20959 -1.20959 -0.84151 -0.63173 -0.63173 Alpha occ. eigenvalues -- -0.63173 -0.50983 -0.50983 -0.50983 -0.49924 Alpha occ. eigenvalues -- -0.49924 -0.45940 -0.45940 -0.45940 -0.45650 Alpha occ. eigenvalues -- -0.45650 -0.45650 -0.43225 -0.43225 -0.43225 Alpha virt. eigenvalues -- -0.21574 -0.03780 -0.03780 -0.03780 0.31190 Alpha virt. eigenvalues -- 0.33732 0.33732 0.33732 0.45596 0.45596 Alpha virt. eigenvalues -- 0.45596 0.71736 0.71736 1.01049 1.01049 Alpha virt. eigenvalues -- 1.07616 1.07616 1.07616 1.10274 1.10274 Alpha virt. eigenvalues -- 1.10274 1.13565 1.14740 1.14740 1.14740 Alpha virt. eigenvalues -- 1.33004 1.33004 1.33004 1.42589 1.42589 Alpha virt. eigenvalues -- 1.43014 1.43014 1.43014 1.70370 1.70370 Alpha virt. eigenvalues -- 1.70370 1.75227 1.79109 1.79109 1.79109 Alpha virt. eigenvalues -- 1.80371 1.80371 1.80550 1.80550 1.80550 Alpha virt. eigenvalues -- 1.82736 1.82736 1.85321 1.86312 1.86312 Alpha virt. eigenvalues -- 1.86312 1.86694 1.86694 1.86694 1.94588 Alpha virt. eigenvalues -- 1.94588 1.94588 2.02945 2.09748 2.09748 Alpha virt. eigenvalues -- 2.09748 2.36446 2.36446 2.36446 2.57261 Alpha virt. eigenvalues -- 2.65823 2.65823 3.74667 3.74667 4.08761 Alpha virt. eigenvalues -- 4.71799 4.71799 4.71799 6.29863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.046442 0.202558 0.202558 0.202558 0.202558 0.202558 2 F 0.202558 9.149609 -0.015626 -0.015626 0.000037 -0.015626 3 F 0.202558 -0.015626 9.149609 -0.015626 -0.015626 -0.015626 4 F 0.202558 -0.015626 -0.015626 9.149609 -0.015626 0.000037 5 F 0.202558 0.000037 -0.015626 -0.015626 9.149609 -0.015626 6 F 0.202558 -0.015626 -0.015626 0.000037 -0.015626 9.149609 7 F 0.202558 -0.015626 0.000037 -0.015626 -0.015626 -0.015626 7 1 S 0.202558 2 F -0.015626 3 F 0.000037 4 F -0.015626 5 F -0.015626 6 F -0.015626 7 F 9.149609 Mulliken charges: 1 1 S 1.738207 2 F -0.289701 3 F -0.289701 4 F -0.289701 5 F -0.289701 6 F -0.289701 7 F -0.289701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.738207 2 F -0.289701 3 F -0.289701 4 F -0.289701 5 F -0.289701 6 F -0.289701 7 F -0.289701 Electronic spatial extent (au): = 678.6561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5126 YY= -42.5126 ZZ= -42.5126 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= 0.0000 ZZ= -0.0000 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.3636 YYYY= -196.3636 ZZZZ= -196.3636 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -65.9247 XXZZ= -65.9247 YYZZ= -65.9247 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 5.087423916163D+02 E-N=-3.386846959579D+03 KE= 9.901600172951D+02 Symmetry AG KE= 5.443777499703D+02 Symmetry B1G KE= 1.281217223121D+01 Symmetry B2G KE= 1.281217223121D+01 Symmetry B3G KE= 1.281217223121D+01 Symmetry AU KE=-4.269046513544D-20 Symmetry B1U KE= 1.357819168771D+02 Symmetry B2U KE= 1.357819168771D+02 Symmetry B3U KE= 1.357819168771D+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 16 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.066929811 3 9 -0.066929811 -0.000000000 0.000000000 4 9 0.000000000 -0.066929811 0.000000000 5 9 0.000000000 -0.000000000 0.066929811 6 9 -0.000000000 0.066929811 -0.000000000 7 9 0.066929811 0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.066929811 RMS 0.035775489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066929811 RMS 0.028981458 Search for a local minimum. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.07825 0.08668 0.08668 0.09950 0.10058 Eigenvalues --- 0.12751 0.12751 0.18773 0.21677 0.31476 Eigenvalues --- 0.31476 0.31476 0.31476 0.31476 0.31476 RFO step: Lambda=-6.98769853D-02 EMin= 7.82512121D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.05303301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.75D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28812 -0.06693 0.00000 -0.12247 -0.12247 3.16565 R2 3.28812 -0.06693 0.00000 -0.12247 -0.12247 3.16565 R3 3.28812 -0.06693 0.00000 -0.12247 -0.12247 3.16565 R4 3.28812 -0.06693 0.00000 -0.12247 -0.12247 3.16565 R5 3.28812 -0.06693 0.00000 -0.12247 -0.12247 3.16565 R6 3.28812 -0.06693 0.00000 -0.12247 -0.12247 3.16565 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A12 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D3 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D4 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D5 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D6 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.066930 0.000450 NO RMS Force 0.028981 0.000300 NO Maximum Displacement 0.122474 0.001800 NO RMS Displacement 0.053033 0.001200 NO Predicted change in Energy=-3.501876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 0.000000 -0.000000 2 9 0 -0.000000 -0.000000 1.675189 3 9 0 1.675189 -0.000000 -0.000000 4 9 0 0.000000 1.675189 -0.000000 5 9 0 0.000000 -0.000000 -1.675189 6 9 0 -0.000000 -1.675189 0.000000 7 9 0 -1.675189 0.000000 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.675189 0.000000 3 F 1.675189 2.369075 0.000000 4 F 1.675189 2.369075 2.369075 0.000000 5 F 1.675189 3.350379 2.369075 2.369075 0.000000 6 F 1.675189 2.369075 2.369075 3.350379 2.369075 7 F 1.675189 2.369075 3.350379 2.369075 2.369075 6 7 6 F 0.000000 7 F 2.369075 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 -0.000000 -0.000000 1.675189 3 9 0 0.000000 1.675189 -0.000000 4 9 0 -1.675189 -0.000000 -0.000000 5 9 0 -0.000000 -0.000000 -1.675189 6 9 0 1.675189 -0.000000 0.000000 7 9 0 0.000000 -1.675189 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3698035 2.3698035 2.3698035 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 31 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 528.4249161468 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+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= 109 RedAO= T EigKep= 1.77D-03 NBF= 31 8 8 8 3 17 17 17 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 8 8 3 17 17 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/456324/Gau-16668.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 (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (T1U) (T1U) (T1U) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23604284. 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) = -997.086964877 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0066 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 16 0.000000000 -0.000000000 -0.000000000 2 9 0.000000000 -0.000000000 -0.043386935 3 9 -0.043386935 -0.000000000 0.000000000 4 9 0.000000000 -0.043386935 0.000000000 5 9 0.000000000 -0.000000000 0.043386935 6 9 -0.000000000 0.043386935 -0.000000000 7 9 0.043386935 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.043386935 RMS 0.023191292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043386935 RMS 0.018787094 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.12D-02 DEPred=-3.50D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.18D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07825 0.08668 0.08668 0.09950 0.10058 Eigenvalues --- 0.12751 0.12751 0.18773 0.19223 0.21677 Eigenvalues --- 0.31476 0.31476 0.31476 0.31476 0.31476 RFO step: Lambda= 0.00000000D+00 EMin= 7.82512121D-02 Quartic linear search produced a step of 1.17404. Iteration 1 RMS(Cart)= 0.06226308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16565 -0.04339 -0.14379 0.00000 -0.14379 3.02186 R2 3.16565 -0.04339 -0.14379 -0.00000 -0.14379 3.02186 R3 3.16565 -0.04339 -0.14379 -0.00000 -0.14379 3.02186 R4 3.16565 -0.04339 -0.14379 0.00000 -0.14379 3.02186 R5 3.16565 -0.04339 -0.14379 -0.00000 -0.14379 3.02186 R6 3.16565 -0.04339 -0.14379 0.00000 -0.14379 3.02186 A1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A3 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A4 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 -0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.043387 0.000450 NO RMS Force 0.018787 0.000300 NO Maximum Displacement 0.143790 0.001800 NO RMS Displacement 0.062263 0.001200 NO Predicted change in Energy=-2.550849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 -0.000000 -0.000000 2 9 0 -0.000000 -0.000000 1.599099 3 9 0 1.599099 -0.000000 0.000000 4 9 0 0.000000 1.599099 -0.000000 5 9 0 0.000000 -0.000000 -1.599099 6 9 0 -0.000000 -1.599099 -0.000000 7 9 0 -1.599099 0.000000 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.599099 0.000000 3 F 1.599099 2.261467 0.000000 4 F 1.599099 2.261467 2.261467 0.000000 5 F 1.599099 3.198197 2.261467 2.261467 0.000000 6 F 1.599099 2.261467 2.261467 3.198197 2.261467 7 F 1.599099 2.261467 3.198197 2.261467 2.261467 6 7 6 F 0.000000 7 F 2.261467 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 -0.000000 -0.000000 1.599099 3 9 0 0.000000 1.599099 -0.000000 4 9 0 -1.599099 -0.000000 -0.000000 5 9 0 -0.000000 -0.000000 -1.599099 6 9 0 1.599099 0.000000 0.000000 7 9 0 0.000000 -1.599099 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6006959 2.6006959 2.6006959 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 31 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.5691900853 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+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= 109 RedAO= T EigKep= 1.79D-03 NBF= 31 8 8 8 3 17 17 17 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 8 8 3 17 17 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/456324/Gau-16668.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 (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (T1U) (T1U) (T1U) (A2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23604284. 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) = -997.106805151 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0059 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 16 0.000000000 0.000000000 -0.000000000 2 9 0.000000000 -0.000000000 0.000917170 3 9 0.000917170 -0.000000000 0.000000000 4 9 0.000000000 0.000917170 0.000000000 5 9 0.000000000 -0.000000000 -0.000917170 6 9 -0.000000000 -0.000917170 -0.000000000 7 9 -0.000917170 -0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917170 RMS 0.000490248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917170 RMS 0.000397146 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.98D-02 DEPred=-2.55D-02 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 8.4853D-01 1.0566D+00 Trust test= 7.78D-01 RLast= 3.52D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07825 0.08668 0.08668 0.09950 0.10058 Eigenvalues --- 0.12751 0.12751 0.18773 0.21677 0.30812 Eigenvalues --- 0.31476 0.31476 0.31476 0.31476 0.31476 RFO step: Lambda= 0.00000000D+00 EMin= 7.82512121D-02 Quartic linear search produced a step of -0.01665. Iteration 1 RMS(Cart)= 0.00103639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.26D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02186 0.00092 0.00239 0.00000 0.00239 3.02425 R2 3.02186 0.00092 0.00239 -0.00000 0.00239 3.02425 R3 3.02186 0.00092 0.00239 -0.00000 0.00239 3.02425 R4 3.02186 0.00092 0.00239 0.00000 0.00239 3.02425 R5 3.02186 0.00092 0.00239 -0.00000 0.00239 3.02425 R6 3.02186 0.00092 0.00239 -0.00000 0.00239 3.02425 A1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A5 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D4 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 -0.00000 0.00000 -1.57080 D6 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.002393 0.001800 NO RMS Displacement 0.001036 0.001200 YES Predicted change in Energy=-7.875966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 0.000000 -0.000000 2 9 0 -0.000000 0.000000 1.600365 3 9 0 1.600365 -0.000000 0.000000 4 9 0 0.000000 1.600365 -0.000000 5 9 0 0.000000 0.000000 -1.600365 6 9 0 -0.000000 -1.600365 -0.000000 7 9 0 -1.600365 0.000000 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600365 0.000000 3 F 1.600365 2.263258 0.000000 4 F 1.600365 2.263258 2.263258 0.000000 5 F 1.600365 3.200730 2.263258 2.263258 0.000000 6 F 1.600365 2.263258 2.263258 3.200730 2.263258 7 F 1.600365 2.263258 3.200730 2.263258 2.263258 6 7 6 F 0.000000 7 F 2.263258 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 -0.000000 1.600365 3 9 0 0.000000 1.600365 -0.000000 4 9 0 -1.600365 -0.000000 -0.000000 5 9 0 0.000000 -0.000000 -1.600365 6 9 0 1.600365 -0.000000 0.000000 7 9 0 0.000000 -1.600365 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5965811 2.5965811 2.5965811 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 31 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.1310882240 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+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= 109 RedAO= T EigKep= 1.78D-03 NBF= 31 8 8 8 3 17 17 17 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 8 8 3 17 17 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/456324/Gau-16668.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 (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=23604284. 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) = -997.106811694 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0059 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 16 0.000000000 0.000000000 -0.000000000 2 9 0.000000000 0.000000000 -0.000004681 3 9 -0.000004681 -0.000000000 0.000000000 4 9 0.000000000 -0.000004681 0.000000000 5 9 0.000000000 -0.000000000 0.000004681 6 9 0.000000000 0.000004681 -0.000000000 7 9 0.000004681 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004681 RMS 0.000002502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004681 RMS 0.000002027 Search for a local minimum. Step number 4 out of a maximum of 42 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 2 3 4 DE= -6.54D-06 DEPred=-7.88D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-03 DXNew= 1.4270D+00 1.7588D-02 Trust test= 8.31D-01 RLast= 5.86D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.07825 0.08668 0.08668 0.09950 0.10058 Eigenvalues --- 0.12751 0.12751 0.18773 0.21677 0.31476 Eigenvalues --- 0.31476 0.31476 0.31476 0.31476 0.38516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99492 0.00508 Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.20D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02425 -0.00000 -0.00001 -0.00000 -0.00001 3.02424 R2 3.02425 -0.00000 -0.00001 0.00000 -0.00001 3.02424 R3 3.02425 -0.00000 -0.00001 0.00000 -0.00001 3.02424 R4 3.02425 -0.00000 -0.00001 -0.00000 -0.00001 3.02424 R5 3.02425 -0.00000 -0.00001 -0.00000 -0.00001 3.02424 R6 3.02425 -0.00000 -0.00001 0.00000 -0.00001 3.02424 A1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A7 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D2 -1.57080 0.00000 -0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 -0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 -0.00000 -0.00000 -0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 -0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.706749D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6004 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6004 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6004 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6004 -DE/DX = 0.0 ! ! R5 R(1,6) 1.6004 -DE/DX = 0.0 ! ! R6 R(1,7) 1.6004 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 -0.000000 -0.000000 2 9 0 -0.000000 -0.000000 1.600365 3 9 0 1.600365 -0.000000 0.000000 4 9 0 0.000000 1.600365 -0.000000 5 9 0 0.000000 -0.000000 -1.600365 6 9 0 -0.000000 -1.600365 -0.000000 7 9 0 -1.600365 0.000000 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600365 0.000000 3 F 1.600365 2.263258 0.000000 4 F 1.600365 2.263258 2.263258 0.000000 5 F 1.600365 3.200730 2.263258 2.263258 0.000000 6 F 1.600365 2.263258 2.263258 3.200730 2.263258 7 F 1.600365 2.263258 3.200730 2.263258 2.263258 6 7 6 F 0.000000 7 F 2.263258 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 -0.000000 1.600365 3 9 0 -0.000000 1.600365 -0.000000 4 9 0 -1.600365 -0.000000 -0.000000 5 9 0 0.000000 -0.000000 -1.600365 6 9 0 1.600365 -0.000000 0.000000 7 9 0 -0.000000 -1.600365 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5965811 2.5965811 2.5965811 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -89.34518 -24.76767 -24.76766 -24.76766 -24.76766 Alpha occ. eigenvalues -- -24.76766 -24.76766 -8.33811 -6.30505 -6.30505 Alpha occ. eigenvalues -- -6.30505 -1.38988 -1.27460 -1.27460 -1.27460 Alpha occ. eigenvalues -- -1.22852 -1.22852 -0.82144 -0.66191 -0.66191 Alpha occ. eigenvalues -- -0.66191 -0.54788 -0.54788 -0.54788 -0.52112 Alpha occ. eigenvalues -- -0.52112 -0.46869 -0.46869 -0.46869 -0.46452 Alpha occ. eigenvalues -- -0.46452 -0.46452 -0.42743 -0.42743 -0.42743 Alpha virt. eigenvalues -- -0.08896 0.09393 0.09393 0.09393 0.27854 Alpha virt. eigenvalues -- 0.32637 0.32637 0.32637 0.48226 0.48226 Alpha virt. eigenvalues -- 0.48226 0.87336 0.87336 1.05588 1.05588 Alpha virt. eigenvalues -- 1.05646 1.05646 1.05646 1.10761 1.10761 Alpha virt. eigenvalues -- 1.10761 1.12179 1.15037 1.15037 1.15037 Alpha virt. eigenvalues -- 1.36720 1.36720 1.36720 1.38161 1.38161 Alpha virt. eigenvalues -- 1.47422 1.47422 1.47422 1.64283 1.64283 Alpha virt. eigenvalues -- 1.64283 1.67885 1.78350 1.78350 1.78350 Alpha virt. eigenvalues -- 1.81324 1.81324 1.89951 1.89951 1.91639 Alpha virt. eigenvalues -- 1.95861 1.95861 1.95861 1.96485 1.96485 Alpha virt. eigenvalues -- 1.96485 2.01294 2.01294 2.01294 2.04276 Alpha virt. eigenvalues -- 2.04276 2.04276 2.05138 2.05138 2.05138 Alpha virt. eigenvalues -- 2.30081 2.46963 2.49423 2.49423 2.49423 Alpha virt. eigenvalues -- 3.00867 3.00867 3.93690 3.93690 4.26751 Alpha virt. eigenvalues -- 4.86559 4.86559 4.86559 6.02584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.760993 0.267213 0.267213 0.267213 0.267213 0.267213 2 F 0.267213 9.126584 -0.030254 -0.030254 -0.000161 -0.030254 3 F 0.267213 -0.030254 9.126584 -0.030254 -0.030254 -0.030254 4 F 0.267213 -0.030254 -0.030254 9.126584 -0.030254 -0.000161 5 F 0.267213 -0.000161 -0.030254 -0.030254 9.126584 -0.030254 6 F 0.267213 -0.030254 -0.030254 -0.000161 -0.030254 9.126584 7 F 0.267213 -0.030254 -0.000161 -0.030254 -0.030254 -0.030254 7 1 S 0.267213 2 F -0.030254 3 F -0.000161 4 F -0.030254 5 F -0.030254 6 F -0.030254 7 F 9.126584 Mulliken charges: 1 1 S 1.635727 2 F -0.272621 3 F -0.272621 4 F -0.272621 5 F -0.272621 6 F -0.272621 7 F -0.272621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.635727 2 F -0.272621 3 F -0.272621 4 F -0.272621 5 F -0.272621 6 F -0.272621 7 F -0.272621 Electronic spatial extent (au): = 587.4225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9351 YY= -41.9351 ZZ= -41.9351 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= -0.0000 ZZ= 0.0000 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.5972 YYYY= -170.5972 ZZZZ= -170.5972 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -56.7210 XXZZ= -56.7210 YYZZ= -56.7210 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 5.531310882240D+02 E-N=-3.475687732905D+03 KE= 9.912467408252D+02 Symmetry AG KE= 5.447140384395D+02 Symmetry B1G KE= 1.277018329538D+01 Symmetry B2G KE= 1.277018329538D+01 Symmetry B3G KE= 1.277018329538D+01 Symmetry AU KE=-1.897356464786D-20 Symmetry B1U KE= 1.360740508332D+02 Symmetry B2U KE= 1.360740508332D+02 Symmetry B3U KE= 1.360740508332D+02 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,3,A3,2,D2,0 F,1,B5,2,A4,3,D3,0 F,1,B6,2,A5,3,D4,0 Variables: B1=1.60036523 B2=1.60036523 B3=1.60036523 B4=1.60036523 B5=1.60036523 B6=1.60036523 A1=90. A2=90. A3=90. A4=90. A5=90. D1=-90. D2=180. D3=90. D4=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\F6S1\ZDANOVSKAIA\13-Feb-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\SF6\\0,1\S,0.,0.,0.\ F,0.,0.,1.6003652303\F,1.6003652303,0.,0.\F,0.,1.6003652303,0.\F,0.,0. ,-1.6003652303\F,0.,-1.6003652303,0.\F,-1.6003652303,0.,0.\\Version=ES 64L-G16RevC.01\State=1-A1G\HF=-997.1068117\RMSD=8.682e-09\RMSF=2.502e- 06\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(S1),3C4(F1.F1 )]\\@ The archive entry for this job was punched. MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 53.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 09:24:29 2020. 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-13362/456324/Gau-16668.chk" --- SF6 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.,0.,0. F,0,0.,0.,1.6003652303 F,0,1.6003652303,0.,0. F,0,0.,1.6003652303,0. F,0,0.,0.,-1.6003652303 F,0,0.,-1.6003652303,0. F,0,-1.6003652303,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6004 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6004 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6004 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6004 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.6004 calculate D2E/DX2 analytically ! ! R6 R(1,7) 1.6004 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 90.0 calculate D2E/DX2 analytically ! ! A10 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 90.0 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 90.0 calculate D2E/DX2 analytically ! ! A13 L(2,1,5,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(3,1,7,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(4,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(2,1,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A17 L(3,1,7,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A18 L(4,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) 90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) -90.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,5) 90.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,6) 90.0 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 16 0 -0.000000 0.000000 -0.000000 2 9 0 -0.000000 0.000000 1.600365 3 9 0 1.600365 -0.000000 0.000000 4 9 0 0.000000 1.600365 -0.000000 5 9 0 0.000000 0.000000 -1.600365 6 9 0 -0.000000 -1.600365 -0.000000 7 9 0 -1.600365 0.000000 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600365 0.000000 3 F 1.600365 2.263258 0.000000 4 F 1.600365 2.263258 2.263258 0.000000 5 F 1.600365 3.200730 2.263258 2.263258 0.000000 6 F 1.600365 2.263258 2.263258 3.200730 2.263258 7 F 1.600365 2.263258 3.200730 2.263258 2.263258 6 7 6 F 0.000000 7 F 2.263258 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 -0.000000 1.600365 3 9 0 -0.000000 1.600365 -0.000000 4 9 0 -1.600365 0.000000 -0.000000 5 9 0 0.000000 -0.000000 -1.600365 6 9 0 1.600365 -0.000000 0.000000 7 9 0 -0.000000 -1.600365 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5965811 2.5965811 2.5965811 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 31 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.1310882240 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+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= 109 RedAO= T EigKep= 1.78D-03 NBF= 31 8 8 8 3 17 17 17 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 8 8 3 17 17 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/456324/Gau-16668.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 (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=23604284. 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) = -997.106811695 A.U. after 1 cycles NFock= 1 Conv=0.95D-09 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 109 NOA= 35 NOB= 35 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=23590278. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.88D-14 1.11D-08 XBig12= 1.20D+01 1.86D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.88D-14 1.11D-08 XBig12= 2.28D+00 4.28D-01. 9 vectors produced by pass 2 Test12= 2.88D-14 1.11D-08 XBig12= 8.44D-02 1.01D-01. 9 vectors produced by pass 3 Test12= 2.88D-14 1.11D-08 XBig12= 3.08D-03 2.12D-02. 9 vectors produced by pass 4 Test12= 2.88D-14 1.11D-08 XBig12= 3.47D-05 2.33D-03. 9 vectors produced by pass 5 Test12= 2.88D-14 1.11D-08 XBig12= 4.92D-06 5.18D-04. 9 vectors produced by pass 6 Test12= 2.88D-14 1.11D-08 XBig12= 1.05D-07 1.08D-04. 2 vectors produced by pass 7 Test12= 2.88D-14 1.11D-08 XBig12= 6.54D-10 8.89D-06. 1 vectors produced by pass 8 Test12= 2.88D-14 1.11D-08 XBig12= 5.74D-12 8.33D-07. 1 vectors produced by pass 9 Test12= 2.88D-14 1.11D-08 XBig12= 7.13D-14 8.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 67 with 9 vectors. Isotropic polarizability for W= 0.000000 24.13 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 (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -89.34518 -24.76767 -24.76766 -24.76766 -24.76766 Alpha occ. eigenvalues -- -24.76766 -24.76766 -8.33811 -6.30505 -6.30505 Alpha occ. eigenvalues -- -6.30505 -1.38988 -1.27460 -1.27460 -1.27460 Alpha occ. eigenvalues -- -1.22852 -1.22852 -0.82144 -0.66191 -0.66191 Alpha occ. eigenvalues -- -0.66191 -0.54788 -0.54788 -0.54788 -0.52112 Alpha occ. eigenvalues -- -0.52112 -0.46869 -0.46869 -0.46869 -0.46452 Alpha occ. eigenvalues -- -0.46452 -0.46452 -0.42743 -0.42743 -0.42743 Alpha virt. eigenvalues -- -0.08896 0.09393 0.09393 0.09393 0.27854 Alpha virt. eigenvalues -- 0.32637 0.32637 0.32637 0.48226 0.48226 Alpha virt. eigenvalues -- 0.48226 0.87336 0.87336 1.05588 1.05588 Alpha virt. eigenvalues -- 1.05646 1.05646 1.05646 1.10761 1.10761 Alpha virt. eigenvalues -- 1.10761 1.12179 1.15037 1.15037 1.15037 Alpha virt. eigenvalues -- 1.36720 1.36720 1.36720 1.38161 1.38161 Alpha virt. eigenvalues -- 1.47422 1.47422 1.47422 1.64283 1.64283 Alpha virt. eigenvalues -- 1.64283 1.67885 1.78350 1.78350 1.78350 Alpha virt. eigenvalues -- 1.81324 1.81324 1.89951 1.89951 1.91639 Alpha virt. eigenvalues -- 1.95861 1.95861 1.95861 1.96485 1.96485 Alpha virt. eigenvalues -- 1.96485 2.01294 2.01294 2.01294 2.04276 Alpha virt. eigenvalues -- 2.04276 2.04276 2.05138 2.05138 2.05138 Alpha virt. eigenvalues -- 2.30081 2.46963 2.49423 2.49423 2.49423 Alpha virt. eigenvalues -- 3.00867 3.00867 3.93690 3.93690 4.26751 Alpha virt. eigenvalues -- 4.86559 4.86559 4.86559 6.02584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.760993 0.267213 0.267213 0.267213 0.267213 0.267213 2 F 0.267213 9.126583 -0.030254 -0.030254 -0.000161 -0.030254 3 F 0.267213 -0.030254 9.126583 -0.030254 -0.030254 -0.030254 4 F 0.267213 -0.030254 -0.030254 9.126583 -0.030254 -0.000161 5 F 0.267213 -0.000161 -0.030254 -0.030254 9.126583 -0.030254 6 F 0.267213 -0.030254 -0.030254 -0.000161 -0.030254 9.126583 7 F 0.267213 -0.030254 -0.000161 -0.030254 -0.030254 -0.030254 7 1 S 0.267213 2 F -0.030254 3 F -0.000161 4 F -0.030254 5 F -0.030254 6 F -0.030254 7 F 9.126583 Mulliken charges: 1 1 S 1.635727 2 F -0.272621 3 F -0.272621 4 F -0.272621 5 F -0.272621 6 F -0.272621 7 F -0.272621 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.635727 2 F -0.272621 3 F -0.272621 4 F -0.272621 5 F -0.272621 6 F -0.272621 7 F -0.272621 APT charges: 1 1 S 3.106350 2 F -0.517725 3 F -0.517725 4 F -0.517725 5 F -0.517725 6 F -0.517725 7 F -0.517725 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 3.106350 2 F -0.517725 3 F -0.517725 4 F -0.517725 5 F -0.517725 6 F -0.517725 7 F -0.517725 Electronic spatial extent (au): = 587.4225 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9351 YY= -41.9351 ZZ= -41.9351 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= -0.0000 ZZ= 0.0000 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.5972 YYYY= -170.5972 ZZZZ= -170.5972 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -56.7210 XXZZ= -56.7210 YYZZ= -56.7210 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 5.531310882240D+02 E-N=-3.475687733426D+03 KE= 9.912467406257D+02 Symmetry AG KE= 5.447140384366D+02 Symmetry B1G KE= 1.277018325729D+01 Symmetry B2G KE= 1.277018325729D+01 Symmetry B3G KE= 1.277018325729D+01 Symmetry AU KE= 3.794712929574D-20 Symmetry B1U KE= 1.360740508058D+02 Symmetry B2U KE= 1.360740508058D+02 Symmetry B3U KE= 1.360740508058D+02 Exact polarizability: 24.130 -0.000 24.130 0.000 -0.000 24.130 Approx polarizability: 35.023 -0.000 35.023 0.000 -0.000 35.023 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 --- -9.8982 -9.8982 -9.8982 -0.0035 -0.0029 -0.0016 Low frequencies --- 315.8098 315.8098 315.8098 Diagonal vibrational polarizability: 12.7376956 12.7376957 12.7376957 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 T2U T2U T2U Frequencies -- 315.8098 315.8098 315.8098 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 1.1164 1.1164 1.1164 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 0.50 -0.00 -0.00 0.00 0.00 0.50 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.50 -0.50 -0.00 0.00 4 9 -0.00 -0.50 0.00 0.00 -0.00 -0.50 -0.00 0.00 -0.00 5 9 0.00 0.50 -0.00 -0.00 0.00 0.00 0.50 -0.00 -0.00 6 9 0.00 -0.50 0.00 0.00 -0.00 -0.50 -0.00 0.00 -0.00 7 9 -0.00 -0.00 -0.00 0.00 0.00 0.50 -0.50 0.00 0.00 4 5 6 T2G T2G T2G Frequencies -- 473.9009 473.9009 473.9009 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 2.5139 2.5139 2.5139 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 0.50 0.00 0.00 -0.00 0.00 0.50 0.00 0.00 3 9 0.00 0.00 0.50 0.50 0.00 -0.00 -0.00 0.00 0.00 4 9 -0.00 -0.00 0.00 0.00 -0.50 -0.00 0.00 0.00 -0.50 5 9 0.00 -0.50 0.00 -0.00 0.00 0.00 -0.50 -0.00 0.00 6 9 -0.00 0.00 -0.00 0.00 0.50 0.00 0.00 -0.00 0.50 7 9 -0.00 0.00 -0.50 -0.50 0.00 0.00 0.00 -0.00 -0.00 7 8 9 T1U T1U T1U Frequencies -- 558.2206 558.2206 558.2206 Red. masses -- 20.1649 20.1649 20.1649 Frc consts -- 3.7022 3.7022 3.7022 IR Inten -- 25.2887 25.2887 25.2887 Atom AN X Y Z X Y Z X Y Z 1 16 0.30 -0.00 0.00 -0.00 0.00 0.30 0.00 0.30 -0.00 2 9 -0.35 0.00 0.00 0.00 -0.00 0.45 -0.00 -0.35 -0.00 3 9 -0.35 -0.00 -0.00 0.00 0.00 -0.35 -0.00 0.45 0.00 4 9 0.45 0.00 -0.00 -0.00 -0.00 -0.35 0.00 -0.35 0.00 5 9 -0.35 0.00 0.00 0.00 -0.00 0.45 -0.00 -0.35 -0.00 6 9 0.45 0.00 -0.00 -0.00 -0.00 -0.35 0.00 -0.35 0.00 7 9 -0.35 -0.00 -0.00 0.00 0.00 -0.35 -0.00 0.45 0.00 10 11 12 EG EG A1G Frequencies -- 647.9278 647.9278 730.5226 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 4.6992 4.6992 5.9736 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.43 0.00 0.00 -0.39 -0.00 0.00 0.41 3 9 0.00 0.13 0.00 0.00 0.56 -0.00 -0.00 0.41 0.00 4 9 0.55 -0.00 0.00 0.17 0.00 -0.00 -0.41 0.00 0.00 5 9 0.00 -0.00 -0.43 0.00 0.00 0.39 -0.00 0.00 -0.41 6 9 -0.55 -0.00 0.00 -0.17 0.00 -0.00 0.41 0.00 0.00 7 9 0.00 -0.13 0.00 0.00 -0.56 -0.00 -0.00 -0.41 0.00 13 14 15 T1U T1U T1U Frequencies -- 964.0753 964.0753 964.0753 Red. masses -- 25.6405 25.6405 25.6405 Frc consts -- 14.0410 14.0410 14.0410 IR Inten -- 364.4974 364.4974 364.4974 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.72 0.72 -0.00 0.00 0.00 0.72 -0.00 2 9 0.00 -0.00 -0.49 -0.06 0.00 -0.00 -0.00 -0.06 0.00 3 9 0.00 -0.00 -0.06 -0.06 0.00 -0.00 -0.00 -0.49 0.00 4 9 0.00 -0.00 -0.06 -0.49 0.00 -0.00 -0.00 -0.06 0.00 5 9 0.00 -0.00 -0.49 -0.06 0.00 -0.00 -0.00 -0.06 0.00 6 9 0.00 -0.00 -0.06 -0.49 0.00 -0.00 -0.00 -0.06 0.00 7 9 0.00 -0.00 -0.06 -0.06 0.00 -0.00 -0.00 -0.49 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Atom 7 has atomic number 9 and mass 18.99840 Molecular mass: 145.96249 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 695.045189 695.045189 695.045189 X 0.447214 0.894427 0.000000 Y 0.894427 -0.447214 0.000000 Z 0.000000 0.000000 1.000000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12462 0.12462 0.12462 Rotational constants (GHZ): 2.59658 2.59658 2.59658 Zero-point vibrational energy 53607.0 (Joules/Mol) 12.81239 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 454.38 454.38 454.38 681.84 681.84 (Kelvin) 681.84 803.15 803.15 803.15 932.22 932.22 1051.06 1387.09 1387.09 1387.09 Zero-point correction= 0.020418 (Hartree/Particle) Thermal correction to Energy= 0.026237 Thermal correction to Enthalpy= 0.027181 Thermal correction to Gibbs Free Energy= -0.006525 Sum of electronic and zero-point Energies= -997.086394 Sum of electronic and thermal Energies= -997.080574 Sum of electronic and thermal Enthalpies= -997.079630 Sum of electronic and thermal Free Energies= -997.113337 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.464 22.072 70.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.845 Rotational 0.889 2.981 20.994 Vibrational 14.687 16.110 9.102 Vibration 1 0.703 1.643 1.332 Vibration 2 0.703 1.643 1.332 Vibration 3 0.703 1.643 1.332 Vibration 4 0.831 1.308 0.727 Vibration 5 0.831 1.308 0.727 Vibration 6 0.831 1.308 0.727 Vibration 7 0.914 1.122 0.527 Vibration 8 0.914 1.122 0.527 Vibration 9 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.100288D+04 3.001251 6.910635 Total V=0 0.247058D+13 12.392799 28.535475 Vib (Bot) 0.167410D-08 -8.776219 -20.207991 Vib (Bot) 1 0.596722D+00 -0.224228 -0.516304 Vib (Bot) 2 0.596722D+00 -0.224228 -0.516304 Vib (Bot) 3 0.596722D+00 -0.224228 -0.516304 Vib (Bot) 4 0.354755D+00 -0.450072 -1.036328 Vib (Bot) 5 0.354755D+00 -0.450072 -1.036328 Vib (Bot) 6 0.354755D+00 -0.450072 -1.036328 Vib (Bot) 7 0.278907D+00 -0.554541 -1.276878 Vib (Bot) 8 0.278907D+00 -0.554541 -1.276878 Vib (Bot) 9 0.278907D+00 -0.554541 -1.276878 Vib (V=0) 0.412410D+01 0.615329 1.416848 Vib (V=0) 1 0.127851D+01 0.106704 0.245695 Vib (V=0) 2 0.127851D+01 0.106704 0.245695 Vib (V=0) 3 0.127851D+01 0.106704 0.245695 Vib (V=0) 4 0.111307D+01 0.046521 0.107119 Vib (V=0) 5 0.111307D+01 0.046521 0.107119 Vib (V=0) 6 0.111307D+01 0.046521 0.107119 Vib (V=0) 7 0.107253D+01 0.030409 0.070019 Vib (V=0) 8 0.107253D+01 0.030409 0.070019 Vib (V=0) 9 0.107253D+01 0.030409 0.070019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693132D+08 7.840816 18.054146 Rotational 0.864279D+04 3.936654 9.064481 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 -0.000000000 0.000000000 2 9 0.000000000 -0.000000000 -0.000004667 3 9 -0.000004667 -0.000000000 0.000000000 4 9 -0.000000000 -0.000004667 0.000000000 5 9 0.000000000 -0.000000000 0.000004667 6 9 0.000000000 0.000004667 -0.000000000 7 9 0.000004667 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004667 RMS 0.000002495 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004667 RMS 0.000002021 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 --- 0.10445 0.11759 0.12631 0.14184 0.15825 Eigenvalues --- 0.18460 0.18715 0.26471 0.30183 0.30183 Eigenvalues --- 0.30908 0.36479 0.36482 0.36783 0.38369 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.92D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02425 -0.00000 0.00000 -0.00001 -0.00001 3.02424 R2 3.02425 -0.00000 0.00000 -0.00001 -0.00001 3.02424 R3 3.02425 -0.00000 0.00000 -0.00001 -0.00001 3.02424 R4 3.02425 -0.00000 0.00000 -0.00001 -0.00001 3.02424 R5 3.02425 -0.00000 0.00000 -0.00001 -0.00001 3.02424 R6 3.02425 -0.00000 0.00000 -0.00001 -0.00001 3.02424 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A9 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A10 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A11 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A12 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D5 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D8 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.702912D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6004 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6004 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6004 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6004 -DE/DX = 0.0 ! ! R5 R(1,6) 1.6004 -DE/DX = 0.0 ! ! R6 R(1,7) 1.6004 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.241301D+02 0.357571D+01 0.397851D+01 aniso 0.000000D+00 0.000000D+00 0.000000D+00 xx 0.241301D+02 0.357571D+01 0.397851D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.241301D+02 0.357571D+01 0.397851D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.241301D+02 0.357571D+01 0.397851D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\F6S1\ZDANOVSKAIA\13-Feb-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\SF6\\0,1\S,0.,0.,0.\F,0.,0.,1.6003652303\F,1.6003652303,0.,0.\F,0. ,1.6003652303,0.\F,0.,0.,-1.6003652303\F,0.,-1.6003652303,0.\F,-1.6003 652303,0.,0.\\Version=ES64L-G16RevC.01\State=1-A1G\HF=-997.1068117\RMS D=9.483e-10\RMSF=2.495e-06\ZeroPoint=0.0204178\Thermal=0.0262373\ETot= -997.0805744\HTot=-997.0796302\GTot=-997.1133366\Dipole=0.,0.,0.\Dipol eDeriv=3.1063497,0.,0.,0.,3.1063497,0.,0.,0.,3.1063497,-0.372228,0.,0. ,0.,-0.372228,0.,0.,0.,-0.8087189,-0.8087189,0.,0.,0.,-0.372228,0.,0., 0.,-0.372228,-0.372228,0.,0.,0.,-0.8087188,0.,0.,0.,-0.372228,-0.37222 8,0.,0.,0.,-0.372228,0.,0.,0.,-0.8087188,-0.372228,0.,0.,0.,-0.8087188 ,0.,0.,0.,-0.372228,-0.8087189,0.,0.,0.,-0.372228,0.,0.,0.,-0.372228\P olar=24.1300714,0.,24.1300714,0.,0.,24.1300714\Quadrupole=0.,0.,0.,0., 0.,0.\PG=OH [O(S1),3C4(F1.F1)]\NImag=0\\0.77166502,0.,0.77166502,0.,0. ,0.77166502,-0.07182386,0.,0.,0.08620909,0.,-0.07182386,0.,0.,0.086209 09,0.,0.,-0.24218477,0.,0.,0.32555914,-0.24218477,0.,0.,-0.01995462,0. ,0.01364273,0.32555914,0.,-0.07182386,0.,0.,0.01000660,0.,0.,0.0862090 9,0.,0.,-0.07182386,0.04038435,0.,-0.01995462,0.,0.,0.08620909,-0.0718 2386,0.,0.,0.01000660,0.,0.,-0.01995462,0.04038435,0.,0.08620909,0.,-0 .24218477,0.,0.,-0.01995462,0.01364273,0.01364273,-0.01995462,0.,0.,0. 32555914,0.,0.,-0.07182386,0.,0.04038435,-0.01995462,0.,0.,0.01000660, 0.,0.,0.08620909,-0.07182386,0.,0.,0.00551083,0.,0.,-0.01995462,0.,-0. 04038435,0.01000660,0.,0.,0.08620909,0.,-0.07182386,0.,0.,0.00551083,0 .,0.,0.01000660,0.,0.,-0.01995462,-0.04038435,0.,0.08620909,0.,0.,-0.2 4218477,0.,0.,-0.00355588,-0.01364273,0.,-0.01995462,0.,-0.01364273,-0 .01995462,0.,0.,0.32555914,-0.07182386,0.,0.,0.01000660,0.,0.,-0.01995 462,-0.04038435,0.,0.00551083,0.,0.,0.01000660,0.,0.,0.08620909,0.,-0. 24218477,0.,0.,-0.01995462,-0.01364273,-0.01364273,-0.01995462,0.,0.,- 0.00355588,0.,0.,-0.01995462,0.01364273,0.,0.32555914,0.,0.,-0.0718238 6,0.,-0.04038435,-0.01995462,0.,0.,0.01000660,0.,0.,0.00551083,0.,0.04 038435,-0.01995462,0.,0.,0.08620909,-0.24218477,0.,0.,-0.01995462,0.,- 0.01364273,-0.00355588,0.,0.,-0.01995462,-0.01364273,0.,-0.01995462,0. ,0.01364273,-0.01995462,0.01364273,0.,0.32555914,0.,-0.07182386,0.,0., 0.01000660,0.,0.,0.00551083,0.,-0.04038435,-0.01995462,0.,0.,0.0100066 0,0.,0.04038435,-0.01995462,0.,0.,0.08620909,0.,0.,-0.07182386,-0.0403 8435,0.,-0.01995462,0.,0.,0.00551083,0.,0.,0.01000660,0.04038435,0.,-0 .01995462,0.,0.,0.01000660,0.,0.,0.08620909\\0.,0.,0.,0.,0.,0.00000467 ,0.00000467,0.,0.,0.,0.00000467,0.,0.,0.,-0.00000467,0.,-0.00000467,0. ,-0.00000467,0.,0.\\\@ The archive entry for this job was punched. THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 57.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 09:24:39 2020.