Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402304/Gau-25197.inp" -scrdir="/scratch/webmo-13362/402304/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25198. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Aug-2019 ****************************************** %NProcShared=7 Will use up to 7 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- 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 1.62943 B2 1.62943 B3 1.62943 B4 1.62943 B5 1.62943 B6 1.62943 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) 1.6294 estimate D2E/DX2 ! ! R2 R(1,3) 1.6294 estimate D2E/DX2 ! ! R3 R(1,4) 1.6294 estimate D2E/DX2 ! ! R4 R(1,5) 1.6294 estimate D2E/DX2 ! ! R5 R(1,6) 1.6294 estimate D2E/DX2 ! ! R6 R(1,7) 1.6294 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 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 1.629434 3 9 0 1.629434 0.000000 0.000000 4 9 0 0.000000 1.629434 0.000000 5 9 0 0.000000 0.000000 -1.629434 6 9 0 0.000000 -1.629434 0.000000 7 9 0 -1.629434 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.629434 0.000000 3 F 1.629434 2.304368 0.000000 4 F 1.629434 2.304368 2.304368 0.000000 5 F 1.629434 3.258868 2.304368 2.304368 0.000000 6 F 1.629434 2.304368 2.304368 3.258868 2.304368 7 F 1.629434 2.304368 3.258868 2.304368 2.304368 6 7 6 F 0.000000 7 F 2.304368 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 1.629434 3 9 0 0.000000 1.629434 0.000000 4 9 0 -1.629434 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.629434 6 9 0 1.629434 0.000000 0.000000 7 9 0 0.000000 -1.629434 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5047627 2.5047627 2.5047627 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 543.2633642294 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= 2.84D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: 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) (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) (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=20403460. 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) = -997.103403414 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0062 ********************************************************************** 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) (T1U) (T1U) (T1U) (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) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -89.34572 -24.76961 -24.76961 -24.76961 -24.76961 Alpha occ. eigenvalues -- -24.76961 -24.76961 -8.33870 -6.30556 -6.30556 Alpha occ. eigenvalues -- -6.30556 -1.37126 -1.26524 -1.26524 -1.26524 Alpha occ. eigenvalues -- -1.22428 -1.22428 -0.82599 -0.65600 -0.65600 Alpha occ. eigenvalues -- -0.65600 -0.53904 -0.53904 -0.53904 -0.51661 Alpha occ. eigenvalues -- -0.51661 -0.46678 -0.46678 -0.46678 -0.46286 Alpha occ. eigenvalues -- -0.46286 -0.46286 -0.42890 -0.42890 -0.42890 Alpha virt. eigenvalues -- -0.12105 0.06243 0.06243 0.06243 0.28537 Alpha virt. eigenvalues -- 0.32869 0.32869 0.32869 0.47331 0.47331 Alpha virt. eigenvalues -- 0.47331 0.84185 0.84185 1.04103 1.04103 Alpha virt. eigenvalues -- 1.06113 1.06113 1.06113 1.10797 1.10797 Alpha virt. eigenvalues -- 1.10797 1.12711 1.14977 1.14977 1.14977 Alpha virt. eigenvalues -- 1.36057 1.36057 1.36057 1.39321 1.39321 Alpha virt. eigenvalues -- 1.46631 1.46631 1.46631 1.65661 1.65661 Alpha virt. eigenvalues -- 1.65661 1.69819 1.78446 1.78446 1.78446 Alpha virt. eigenvalues -- 1.80960 1.80960 1.87828 1.87828 1.89917 Alpha virt. eigenvalues -- 1.92910 1.92910 1.92910 1.93267 1.93267 Alpha virt. eigenvalues -- 1.93267 1.97445 1.97445 1.97445 2.02063 Alpha virt. eigenvalues -- 2.02063 2.02063 2.08957 2.08957 2.08957 Alpha virt. eigenvalues -- 2.24003 2.43831 2.43831 2.43831 2.50294 Alpha virt. eigenvalues -- 2.93523 2.93523 3.88425 3.88425 4.23996 Alpha virt. eigenvalues -- 4.83703 4.83703 4.83703 6.12036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.807244 0.251548 0.251548 0.251548 0.251548 0.251548 2 F 0.251548 9.134547 -0.026356 -0.026356 -0.000094 -0.026356 3 F 0.251548 -0.026356 9.134547 -0.026356 -0.026356 -0.026356 4 F 0.251548 -0.026356 -0.026356 9.134547 -0.026356 -0.000094 5 F 0.251548 -0.000094 -0.026356 -0.026356 9.134547 -0.026356 6 F 0.251548 -0.026356 -0.026356 -0.000094 -0.026356 9.134547 7 F 0.251548 -0.026356 -0.000094 -0.026356 -0.026356 -0.026356 7 1 S 0.251548 2 F -0.026356 3 F -0.000094 4 F -0.026356 5 F -0.026356 6 F -0.026356 7 F 9.134547 Mulliken charges: 1 1 S 1.683467 2 F -0.280578 3 F -0.280578 4 F -0.280578 5 F -0.280578 6 F -0.280578 7 F -0.280578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.683467 2 F -0.280578 3 F -0.280578 4 F -0.280578 5 F -0.280578 6 F -0.280578 7 F -0.280578 Electronic spatial extent (au): = 605.8312 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= -42.0714 YY= -42.0714 ZZ= -42.0714 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= -175.8399 YYYY= -175.8399 ZZZZ= -175.8399 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.5906 XXZZ= -58.5906 YYZZ= -58.5906 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.432633642294D+02 E-N=-3.455880247938D+03 KE= 9.909447920744D+02 Symmetry AG KE= 5.446302300444D+02 Symmetry B1G KE= 1.277111186407D+01 Symmetry B2G KE= 1.277111186407D+01 Symmetry B3G KE= 1.277111186407D+01 Symmetry AU KE= 2.934796412229D-33 Symmetry B1U KE= 1.360004088126D+02 Symmetry B2U KE= 1.360004088126D+02 Symmetry B3U KE= 1.360004088126D+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 -0.019482449 3 9 -0.019482449 0.000000000 0.000000000 4 9 0.000000000 -0.019482449 0.000000000 5 9 0.000000000 0.000000000 0.019482449 6 9 0.000000000 0.019482449 0.000000000 7 9 0.019482449 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019482449 RMS 0.010413807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019482449 RMS 0.008436148 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 --- 0.08851 0.09643 0.09643 0.10848 0.10950 Eigenvalues --- 0.13482 0.13482 0.19145 0.21875 0.45923 Eigenvalues --- 0.45923 0.45923 0.45923 0.45923 0.45923 RFO step: Lambda=-4.90674830D-03 EMin= 8.85050915D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01817603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.08D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07918 -0.01948 0.00000 -0.04198 -0.04198 3.03721 R2 3.07918 -0.01948 0.00000 -0.04198 -0.04198 3.03721 R3 3.07918 -0.01948 0.00000 -0.04198 -0.04198 3.03721 R4 3.07918 -0.01948 0.00000 -0.04198 -0.04198 3.03721 R5 3.07918 -0.01948 0.00000 -0.04198 -0.04198 3.03721 R6 3.07918 -0.01948 0.00000 -0.04198 -0.04198 3.03721 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 0.019482 0.000450 NO RMS Force 0.008436 0.000300 NO Maximum Displacement 0.041976 0.001800 NO RMS Displacement 0.018176 0.001200 NO Predicted change in Energy=-2.479308D-03 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 1.607221 3 9 0 1.607221 0.000000 0.000000 4 9 0 0.000000 1.607221 0.000000 5 9 0 0.000000 0.000000 -1.607221 6 9 0 0.000000 -1.607221 0.000000 7 9 0 -1.607221 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.607221 0.000000 3 F 1.607221 2.272954 0.000000 4 F 1.607221 2.272954 2.272954 0.000000 5 F 1.607221 3.214443 2.272954 2.272954 0.000000 6 F 1.607221 2.272954 2.272954 3.214443 2.272954 7 F 1.607221 2.272954 3.214443 2.272954 2.272954 6 7 6 F 0.000000 7 F 2.272954 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 1.607221 3 9 0 0.000000 1.607221 0.000000 4 9 0 -1.607221 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.607221 6 9 0 1.607221 0.000000 0.000000 7 9 0 0.000000 -1.607221 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5744753 2.5744753 2.5744753 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 550.7715379474 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= 2.86D-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-13362/402304/Gau-25198.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) (EG) (EG) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (EG) (EG) (EG) (EG) (A1G) (A2G) (EG) (EG) (A1G) (A1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20403460. 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) = -997.106536813 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0060 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 -0.005072376 3 9 -0.005072376 0.000000000 0.000000000 4 9 0.000000000 -0.005072376 0.000000000 5 9 0.000000000 0.000000000 0.005072376 6 9 0.000000000 0.005072376 0.000000000 7 9 0.005072376 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005072376 RMS 0.002711299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005072376 RMS 0.002196403 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= -3.13D-03 DEPred=-2.48D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D-01 3.0846D-01 Trust test= 1.26D+00 RLast= 1.03D-01 DXMaxT set to 3.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08851 0.09643 0.09643 0.10848 0.10950 Eigenvalues --- 0.13482 0.13482 0.19145 0.21875 0.34330 Eigenvalues --- 0.45923 0.45923 0.45923 0.45923 0.45923 RFO step: Lambda= 0.00000000D+00 EMin= 8.85050915D-02 Quartic linear search produced a step of 0.32237. Iteration 1 RMS(Cart)= 0.00585936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.10D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03721 -0.00507 -0.01353 0.00000 -0.01353 3.02368 R2 3.03721 -0.00507 -0.01353 0.00000 -0.01353 3.02368 R3 3.03721 -0.00507 -0.01353 0.00000 -0.01353 3.02368 R4 3.03721 -0.00507 -0.01353 0.00000 -0.01353 3.02368 R5 3.03721 -0.00507 -0.01353 0.00000 -0.01353 3.02368 R6 3.03721 -0.00507 -0.01353 0.00000 -0.01353 3.02368 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 0.005072 0.000450 NO RMS Force 0.002196 0.000300 NO Maximum Displacement 0.013532 0.001800 NO RMS Displacement 0.005859 0.001200 NO Predicted change in Energy=-2.232478D-04 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 1.600061 3 9 0 1.600061 0.000000 0.000000 4 9 0 0.000000 1.600061 0.000000 5 9 0 0.000000 0.000000 -1.600061 6 9 0 0.000000 -1.600061 0.000000 7 9 0 -1.600061 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600061 0.000000 3 F 1.600061 2.262828 0.000000 4 F 1.600061 2.262828 2.262828 0.000000 5 F 1.600061 3.200121 2.262828 2.262828 0.000000 6 F 1.600061 2.262828 2.262828 3.200121 2.262828 7 F 1.600061 2.262828 3.200121 2.262828 2.262828 6 7 6 F 0.000000 7 F 2.262828 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 1.600061 3 9 0 0.000000 1.600061 0.000000 4 9 0 -1.600061 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.600061 6 9 0 1.600061 0.000000 0.000000 7 9 0 0.000000 -1.600061 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5975696 2.5975696 2.5975696 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 553.2363616624 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= 2.87D-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-13362/402304/Gau-25198.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) (EG) (EG) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (EG) (EG) (EG) (EG) (A1G) (A2G) (EG) (EG) (A1G) (A1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) Keep R1 ints in memory in symmetry-blocked form, NReq=20403460. 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) = -997.106743975 A.U. after 7 cycles NFock= 7 Conv=0.30D-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 0.000006026 3 9 0.000006026 0.000000000 0.000000000 4 9 0.000000000 0.000006026 0.000000000 5 9 0.000000000 0.000000000 -0.000006026 6 9 0.000000000 -0.000006026 0.000000000 7 9 -0.000006026 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006026 RMS 0.000003221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006026 RMS 0.000002609 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 1 2 3 DE= -2.07D-04 DEPred=-2.23D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 5.1876D-01 9.9437D-02 Trust test= 9.28D-01 RLast= 3.31D-02 DXMaxT set to 3.08D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08851 0.09643 0.09643 0.10848 0.10950 Eigenvalues --- 0.13482 0.13482 0.19145 0.21875 0.37530 Eigenvalues --- 0.45923 0.45923 0.45923 0.45923 0.45923 RFO step: Lambda= 0.00000000D+00 EMin= 8.85050915D-02 Quartic linear search produced a step of -0.00116. Iteration 1 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.11D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02368 0.00001 0.00002 0.00000 0.00002 3.02369 R2 3.02368 0.00001 0.00002 0.00000 0.00002 3.02369 R3 3.02368 0.00001 0.00002 0.00000 0.00002 3.02369 R4 3.02368 0.00001 0.00002 0.00000 0.00002 3.02369 R5 3.02368 0.00001 0.00002 0.00000 0.00002 3.02369 R6 3.02368 0.00001 0.00002 0.00000 0.00002 3.02369 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 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.901536D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6001 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6001 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6001 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6001 -DE/DX = 0.0 ! ! R5 R(1,6) 1.6001 -DE/DX = 0.0 ! ! R6 R(1,7) 1.6001 -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 1.600061 3 9 0 1.600061 0.000000 0.000000 4 9 0 0.000000 1.600061 0.000000 5 9 0 0.000000 0.000000 -1.600061 6 9 0 0.000000 -1.600061 0.000000 7 9 0 -1.600061 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600061 0.000000 3 F 1.600061 2.262828 0.000000 4 F 1.600061 2.262828 2.262828 0.000000 5 F 1.600061 3.200121 2.262828 2.262828 0.000000 6 F 1.600061 2.262828 2.262828 3.200121 2.262828 7 F 1.600061 2.262828 3.200121 2.262828 2.262828 6 7 6 F 0.000000 7 F 2.262828 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 1.600061 3 9 0 0.000000 1.600061 0.000000 4 9 0 -1.600061 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.600061 6 9 0 1.600061 0.000000 0.000000 7 9 0 0.000000 -1.600061 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5975696 2.5975696 2.5975696 ********************************************************************** 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 -- -89.34515 -24.76764 -24.76764 -24.76764 -24.76764 Alpha occ. eigenvalues -- -24.76764 -24.76764 -8.33809 -6.30503 -6.30503 Alpha occ. eigenvalues -- -6.30503 -1.39008 -1.27470 -1.27470 -1.27470 Alpha occ. eigenvalues -- -1.22856 -1.22856 -0.82140 -0.66198 -0.66198 Alpha occ. eigenvalues -- -0.66198 -0.54797 -0.54797 -0.54797 -0.52117 Alpha occ. eigenvalues -- -0.52117 -0.46872 -0.46872 -0.46872 -0.46453 Alpha occ. eigenvalues -- -0.46453 -0.46453 -0.42741 -0.42741 -0.42741 Alpha virt. eigenvalues -- -0.08862 0.09425 0.09425 0.09425 0.27832 Alpha virt. eigenvalues -- 0.32622 0.32622 0.32622 0.48235 0.48235 Alpha virt. eigenvalues -- 0.48235 0.87369 0.87369 1.05609 1.05609 Alpha virt. eigenvalues -- 1.05649 1.05649 1.05649 1.10759 1.10759 Alpha virt. eigenvalues -- 1.10759 1.12166 1.15045 1.15045 1.15045 Alpha virt. eigenvalues -- 1.36745 1.36745 1.36745 1.38144 1.38144 Alpha virt. eigenvalues -- 1.47443 1.47443 1.47443 1.64275 1.64275 Alpha virt. eigenvalues -- 1.64275 1.67857 1.78344 1.78344 1.78344 Alpha virt. eigenvalues -- 1.81323 1.81323 1.89963 1.89963 1.91647 Alpha virt. eigenvalues -- 1.95883 1.95883 1.95883 1.96522 1.96522 Alpha virt. eigenvalues -- 1.96522 2.01341 2.01341 2.01341 2.04306 Alpha virt. eigenvalues -- 2.04306 2.04306 2.05097 2.05097 2.05097 Alpha virt. eigenvalues -- 2.30125 2.46924 2.49483 2.49483 2.49483 Alpha virt. eigenvalues -- 3.00932 3.00932 3.93686 3.93686 4.26783 Alpha virt. eigenvalues -- 4.86544 4.86544 4.86544 6.02449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.761000 0.267420 0.267420 0.267420 0.267420 0.267420 2 F 0.267420 9.126359 -0.030301 -0.030301 -0.000163 -0.030301 3 F 0.267420 -0.030301 9.126359 -0.030301 -0.030301 -0.030301 4 F 0.267420 -0.030301 -0.030301 9.126359 -0.030301 -0.000163 5 F 0.267420 -0.000163 -0.030301 -0.030301 9.126359 -0.030301 6 F 0.267420 -0.030301 -0.030301 -0.000163 -0.030301 9.126359 7 F 0.267420 -0.030301 -0.000163 -0.030301 -0.030301 -0.030301 7 1 S 0.267420 2 F -0.030301 3 F -0.000163 4 F -0.030301 5 F -0.030301 6 F -0.030301 7 F 9.126359 Mulliken charges: 1 1 S 1.634478 2 F -0.272413 3 F -0.272413 4 F -0.272413 5 F -0.272413 6 F -0.272413 7 F -0.272413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.634478 2 F -0.272413 3 F -0.272413 4 F -0.272413 5 F -0.272413 6 F -0.272413 7 F -0.272413 Electronic spatial extent (au): = 587.2311 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= -41.9335 YY= -41.9335 ZZ= -41.9335 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= -170.5403 YYYY= -170.5403 ZZZZ= -170.5403 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.7023 XXZZ= -56.7023 YYZZ= -56.7023 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.532363616624D+02 E-N=-3.475899258165D+03 KE= 9.912500348037D+02 Symmetry AG KE= 5.447151902740D+02 Symmetry B1G KE= 1.277022660797D+01 Symmetry B2G KE= 1.277022660797D+01 Symmetry B3G KE= 1.277022660797D+01 Symmetry AU KE= 3.584110632858D-33 Symmetry B1U KE= 1.360747215686D+02 Symmetry B2U KE= 1.360747215686D+02 Symmetry B3U KE= 1.360747215686D+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=1.6000607 B2=1.6000607 B3=1.6000607 B4=1.6000607 B5=1.6000607 B6=1.6000607 A1=90. A2=90. A3=90. A4=90. A5=90. D1=-90. D2=180. D3=90. D4=180. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\F6S1\ZDANOVSKAIA\29-Aug-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\SF6\\0,1\S,0.,-0.000 0000088,0.\F,0.,0.000000008,1.6000606953\F,1.6000606953,-0.0000000088, 0.\F,0.,1.6000606865,-0.0000000168\F,0.,-0.0000000255,-1.6000606953\F, 0.,-1.6000607041,0.0000000168\F,-1.6000606953,-0.0000000088,0.\\Versio n=EM64L-G09RevD.01\State=1-A1G\HF=-997.106744\RMSD=3.030e-09\RMSF=3.22 1e-06\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(S1),3C4(F1 .F1)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 42.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:46:56 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/402304/Gau-25198.chk" --- SF6 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,-0.0000000088,0. F,0,0.,0.000000008,1.6000606953 F,0,1.6000606953,-0.0000000088,0. F,0,0.,1.6000606865,-0.0000000168 F,0,0.,-0.0000000255,-1.6000606953 F,0,0.,-1.6000607041,0.0000000168 F,0,-1.6000606953,-0.0000000088,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6001 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6001 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6001 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6001 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.6001 calculate D2E/DX2 analytically ! ! R6 R(1,7) 1.6001 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 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 1.600061 3 9 0 1.600061 0.000000 0.000000 4 9 0 0.000000 1.600061 0.000000 5 9 0 0.000000 0.000000 -1.600061 6 9 0 0.000000 -1.600061 0.000000 7 9 0 -1.600061 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600061 0.000000 3 F 1.600061 2.262828 0.000000 4 F 1.600061 2.262828 2.262828 0.000000 5 F 1.600061 3.200121 2.262828 2.262828 0.000000 6 F 1.600061 2.262828 2.262828 3.200121 2.262828 7 F 1.600061 2.262828 3.200121 2.262828 2.262828 6 7 6 F 0.000000 7 F 2.262828 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 1.600061 3 9 0 0.000000 1.600061 0.000000 4 9 0 -1.600061 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.600061 6 9 0 1.600061 0.000000 0.000000 7 9 0 0.000000 -1.600061 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5975696 2.5975696 2.5975696 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 553.2363616624 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= 2.87D-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-13362/402304/Gau-25198.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=20403460. 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) = -997.106743975 A.U. after 1 cycles NFock= 1 Conv=0.24D-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=20350605. 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= 1.19D+01 1.82D+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= 2.27D+00 4.28D-01. 9 vectors produced by pass 2 Test12= 2.88D-14 1.11D-08 XBig12= 8.42D-02 1.01D-01. 9 vectors produced by pass 3 Test12= 2.88D-14 1.11D-08 XBig12= 3.07D-03 2.12D-02. 9 vectors produced by pass 4 Test12= 2.88D-14 1.11D-08 XBig12= 3.44D-05 2.32D-03. 9 vectors produced by pass 5 Test12= 2.88D-14 1.11D-08 XBig12= 4.89D-06 5.24D-04. 9 vectors produced by pass 6 Test12= 2.88D-14 1.11D-08 XBig12= 1.05D-07 1.08D-04. 3 vectors produced by pass 7 Test12= 2.88D-14 1.11D-08 XBig12= 6.51D-10 9.22D-06. 1 vectors produced by pass 8 Test12= 2.88D-14 1.11D-08 XBig12= 5.77D-12 8.31D-07. 1 vectors produced by pass 9 Test12= 2.88D-14 1.11D-08 XBig12= 1.90D-13 1.99D-07. 1 vectors produced by pass 10 Test12= 2.88D-14 1.11D-08 XBig12= 1.40D-13 1.62D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 69 with 9 vectors. Isotropic polarizability for W= 0.000000 24.12 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 -- -89.34515 -24.76764 -24.76764 -24.76764 -24.76764 Alpha occ. eigenvalues -- -24.76764 -24.76764 -8.33809 -6.30503 -6.30503 Alpha occ. eigenvalues -- -6.30503 -1.39008 -1.27470 -1.27470 -1.27470 Alpha occ. eigenvalues -- -1.22856 -1.22856 -0.82140 -0.66198 -0.66198 Alpha occ. eigenvalues -- -0.66198 -0.54797 -0.54797 -0.54797 -0.52117 Alpha occ. eigenvalues -- -0.52117 -0.46872 -0.46872 -0.46872 -0.46453 Alpha occ. eigenvalues -- -0.46453 -0.46453 -0.42741 -0.42741 -0.42741 Alpha virt. eigenvalues -- -0.08862 0.09425 0.09425 0.09425 0.27832 Alpha virt. eigenvalues -- 0.32622 0.32622 0.32622 0.48235 0.48235 Alpha virt. eigenvalues -- 0.48235 0.87369 0.87369 1.05609 1.05609 Alpha virt. eigenvalues -- 1.05649 1.05649 1.05649 1.10759 1.10759 Alpha virt. eigenvalues -- 1.10759 1.12166 1.15045 1.15045 1.15045 Alpha virt. eigenvalues -- 1.36745 1.36745 1.36745 1.38144 1.38144 Alpha virt. eigenvalues -- 1.47443 1.47443 1.47443 1.64275 1.64275 Alpha virt. eigenvalues -- 1.64275 1.67857 1.78344 1.78344 1.78344 Alpha virt. eigenvalues -- 1.81323 1.81323 1.89963 1.89963 1.91647 Alpha virt. eigenvalues -- 1.95883 1.95883 1.95883 1.96522 1.96522 Alpha virt. eigenvalues -- 1.96522 2.01341 2.01341 2.01341 2.04306 Alpha virt. eigenvalues -- 2.04306 2.04306 2.05097 2.05097 2.05097 Alpha virt. eigenvalues -- 2.30125 2.46924 2.49483 2.49483 2.49483 Alpha virt. eigenvalues -- 3.00932 3.00932 3.93686 3.93686 4.26783 Alpha virt. eigenvalues -- 4.86544 4.86544 4.86544 6.02449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.761000 0.267420 0.267420 0.267420 0.267420 0.267420 2 F 0.267420 9.126359 -0.030301 -0.030301 -0.000163 -0.030301 3 F 0.267420 -0.030301 9.126359 -0.030301 -0.030301 -0.030301 4 F 0.267420 -0.030301 -0.030301 9.126359 -0.030301 -0.000163 5 F 0.267420 -0.000163 -0.030301 -0.030301 9.126359 -0.030301 6 F 0.267420 -0.030301 -0.030301 -0.000163 -0.030301 9.126359 7 F 0.267420 -0.030301 -0.000163 -0.030301 -0.030301 -0.030301 7 1 S 0.267420 2 F -0.030301 3 F -0.000163 4 F -0.030301 5 F -0.030301 6 F -0.030301 7 F 9.126359 Mulliken charges: 1 1 S 1.634478 2 F -0.272413 3 F -0.272413 4 F -0.272413 5 F -0.272413 6 F -0.272413 7 F -0.272413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.634478 2 F -0.272413 3 F -0.272413 4 F -0.272413 5 F -0.272413 6 F -0.272413 7 F -0.272413 APT charges: 1 1 S 3.107249 2 F -0.517875 3 F -0.517875 4 F -0.517875 5 F -0.517875 6 F -0.517875 7 F -0.517875 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 3.107249 2 F -0.517875 3 F -0.517875 4 F -0.517875 5 F -0.517875 6 F -0.517875 7 F -0.517875 Electronic spatial extent (au): = 587.2311 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= -41.9335 YY= -41.9335 ZZ= -41.9335 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= -170.5403 YYYY= -170.5403 ZZZZ= -170.5403 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.7023 XXZZ= -56.7023 YYZZ= -56.7023 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.532363616624D+02 E-N=-3.475899258340D+03 KE= 9.912500348189D+02 Symmetry AG KE= 5.447151903054D+02 Symmetry B1G KE= 1.277022660003D+01 Symmetry B2G KE= 1.277022660003D+01 Symmetry B3G KE= 1.277022660003D+01 Symmetry AU KE= 3.630697614068D-33 Symmetry B1U KE= 1.360747215711D+02 Symmetry B2U KE= 1.360747215711D+02 Symmetry B3U KE= 1.360747215711D+02 Exact polarizability: 24.120 0.000 24.120 0.000 0.000 24.120 Approx polarizability: 34.999 0.000 34.999 0.000 0.000 34.999 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 --- -21.9435 -21.9435 -21.9435 -0.0024 -0.0023 0.0028 Low frequencies --- 315.2475 315.2475 315.2475 Diagonal vibrational polarizability: 12.7478319 12.7478319 12.7478319 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 -- 315.2475 315.2475 315.2475 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 1.1124 1.1124 1.1124 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 -0.29 0.00 0.00 0.41 0.00 0.00 0.00 0.50 0.00 3 9 0.29 0.00 0.41 -0.41 0.00 0.29 0.00 0.00 0.00 4 9 0.00 0.00 -0.41 0.00 0.00 -0.29 0.00 -0.50 0.00 5 9 -0.29 0.00 0.00 0.41 0.00 0.00 0.00 0.50 0.00 6 9 0.00 0.00 -0.41 0.00 0.00 -0.29 0.00 -0.50 0.00 7 9 0.29 0.00 0.41 -0.41 0.00 0.29 0.00 0.00 0.00 4 5 6 T2G T2G T2G Frequencies -- 473.4583 473.4583 473.4583 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 2.5092 2.5092 2.5092 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 -0.05 0.00 0.50 0.00 0.00 3 9 0.05 0.00 0.50 0.50 0.00 -0.05 0.00 0.00 0.00 4 9 0.00 -0.05 0.00 0.00 -0.50 0.00 0.00 0.00 -0.50 5 9 0.00 -0.50 0.00 0.00 0.05 0.00 -0.50 0.00 0.00 6 9 0.00 0.05 0.00 0.00 0.50 0.00 0.00 0.00 0.50 7 9 -0.05 0.00 -0.50 -0.50 0.00 0.05 0.00 0.00 0.00 7 8 9 T1U T1U T1U Frequencies -- 557.4541 557.4541 557.4541 Red. masses -- 20.1652 20.1652 20.1652 Frc consts -- 3.6921 3.6921 3.6921 IR Inten -- 25.3252 25.3252 25.3252 Atom AN X Y Z X Y Z X Y Z 1 16 -0.26 0.00 0.15 0.00 0.30 0.01 0.15 -0.01 0.26 2 9 0.31 0.00 0.23 0.00 -0.35 0.01 -0.18 0.01 0.39 3 9 0.31 0.00 -0.18 0.00 0.45 -0.01 -0.18 -0.01 -0.30 4 9 -0.39 0.00 -0.18 0.00 -0.35 -0.01 0.23 0.01 -0.30 5 9 0.31 0.00 0.23 0.00 -0.35 0.01 -0.18 0.01 0.39 6 9 -0.39 0.00 -0.18 0.00 -0.35 -0.01 0.23 0.01 -0.30 7 9 0.31 0.00 -0.18 0.00 0.45 -0.01 -0.18 -0.01 -0.30 10 11 12 EG EG A1G Frequencies -- 647.6628 647.6628 730.3234 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 4.6953 4.6953 5.9703 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 -0.41 0.00 0.00 0.41 0.00 0.00 -0.41 3 9 0.00 0.56 0.00 0.00 0.15 0.00 0.00 -0.41 0.00 4 9 0.15 0.00 0.00 0.56 0.00 0.00 0.41 0.00 0.00 5 9 0.00 0.00 0.41 0.00 0.00 -0.41 0.00 0.00 0.41 6 9 -0.15 0.00 0.00 -0.56 0.00 0.00 -0.41 0.00 0.00 7 9 0.00 -0.56 0.00 0.00 -0.15 0.00 0.00 0.41 0.00 13 14 15 T1U T1U T1U Frequencies -- 964.2672 964.2672 964.2672 Red. masses -- 25.6402 25.6402 25.6402 Frc consts -- 14.0464 14.0464 14.0464 IR Inten -- 364.6758 364.6758 364.6758 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.00 0.71 0.71 0.02 0.10 -0.02 0.72 0.00 2 9 0.01 0.00 -0.48 -0.06 0.00 -0.07 0.00 -0.06 0.00 3 9 0.01 0.00 -0.06 -0.06 -0.01 -0.01 0.00 -0.49 0.00 4 9 0.07 0.00 -0.06 -0.48 0.00 -0.01 0.01 -0.06 0.00 5 9 0.01 0.00 -0.48 -0.06 0.00 -0.07 0.00 -0.06 0.00 6 9 0.07 0.00 -0.06 -0.48 0.00 -0.01 0.01 -0.06 0.00 7 9 0.01 0.00 -0.06 -0.06 -0.01 -0.01 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 -- 694.780699 694.780699 694.780699 X 0.447214 0.000000 0.894427 Y 0.894427 0.000000 -0.447214 Z 0.000000 1.000000 0.000000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12466 0.12466 0.12466 Rotational constants (GHZ): 2.59757 2.59757 2.59757 Zero-point vibrational energy 53574.3 (Joules/Mol) 12.80457 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 453.57 453.57 453.57 681.20 681.20 (Kelvin) 681.20 802.05 802.05 802.05 931.84 931.84 1050.77 1387.36 1387.36 1387.36 Zero-point correction= 0.020405 (Hartree/Particle) Thermal correction to Energy= 0.026230 Thermal correction to Enthalpy= 0.027174 Thermal correction to Gibbs Free Energy= -0.006541 Sum of electronic and zero-point Energies= -997.086339 Sum of electronic and thermal Energies= -997.080514 Sum of electronic and thermal Enthalpies= -997.079570 Sum of electronic and thermal Free Energies= -997.113285 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.459 22.084 70.958 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.845 Rotational 0.889 2.981 20.993 Vibrational 14.682 16.122 9.120 Vibration 1 0.703 1.645 1.335 Vibration 2 0.703 1.645 1.335 Vibration 3 0.703 1.645 1.335 Vibration 4 0.830 1.309 0.728 Vibration 5 0.830 1.309 0.728 Vibration 6 0.830 1.309 0.728 Vibration 7 0.913 1.123 0.529 Vibration 8 0.913 1.123 0.529 Vibration 9 0.913 1.123 0.529 Q Log10(Q) Ln(Q) Total Bot 0.101965D+04 3.008452 6.927216 Total V=0 0.247890D+13 12.394259 28.538835 Vib (Bot) 0.170305D-08 -8.768772 -20.190845 Vib (Bot) 1 0.597986D+00 -0.223309 -0.514188 Vib (Bot) 2 0.597986D+00 -0.223309 -0.514188 Vib (Bot) 3 0.597986D+00 -0.223309 -0.514188 Vib (Bot) 4 0.355220D+00 -0.449502 -1.035017 Vib (Bot) 5 0.355220D+00 -0.449502 -1.035017 Vib (Bot) 6 0.355220D+00 -0.449502 -1.035017 Vib (Bot) 7 0.279498D+00 -0.553621 -1.274758 Vib (Bot) 8 0.279498D+00 -0.553621 -1.274758 Vib (Bot) 9 0.279498D+00 -0.553621 -1.274758 Vib (V=0) 0.414033D+01 0.617035 1.420775 Vib (V=0) 1 0.127948D+01 0.107033 0.246453 Vib (V=0) 2 0.127948D+01 0.107033 0.246453 Vib (V=0) 3 0.127948D+01 0.107033 0.246453 Vib (V=0) 4 0.111334D+01 0.046626 0.107361 Vib (V=0) 5 0.111334D+01 0.046626 0.107361 Vib (V=0) 6 0.111334D+01 0.046626 0.107361 Vib (V=0) 7 0.107282D+01 0.030526 0.070288 Vib (V=0) 8 0.107282D+01 0.030526 0.070288 Vib (V=0) 9 0.107282D+01 0.030526 0.070288 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693134D+08 7.840817 18.054149 Rotational 0.863787D+04 3.936407 9.063912 ***** 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 0.000006037 3 9 0.000006037 0.000000000 0.000000000 4 9 0.000000000 0.000006037 0.000000000 5 9 0.000000000 0.000000000 -0.000006037 6 9 0.000000000 -0.000006037 0.000000000 7 9 -0.000006037 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006037 RMS 0.000003227 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006037 RMS 0.000002614 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 --- 0.10408 0.11716 0.12590 0.14153 0.15801 Eigenvalues --- 0.18419 0.18687 0.26425 0.30158 0.30158 Eigenvalues --- 0.30851 0.36419 0.36421 0.36721 0.38348 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02368 0.00001 0.00000 0.00002 0.00002 3.02369 R2 3.02368 0.00001 0.00000 0.00002 0.00002 3.02369 R3 3.02368 0.00001 0.00000 0.00002 0.00002 3.02369 R4 3.02368 0.00001 0.00000 0.00002 0.00002 3.02369 R5 3.02368 0.00001 0.00000 0.00002 0.00002 3.02369 R6 3.02368 0.00001 0.00000 0.00002 0.00002 3.02369 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 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.851470D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6001 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6001 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6001 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6001 -DE/DX = 0.0 ! ! R5 R(1,6) 1.6001 -DE/DX = 0.0 ! ! R6 R(1,7) 1.6001 -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 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\F6S1\ZDANOVSKAIA\29-Aug-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\SF6\\0,1\S,0.,-0.0000000088,0.\F,0.,0.000000008,1.6000606953\F,1.6 000606953,-0.0000000088,0.\F,0.,1.6000606865,-0.0000000168\F,0.,-0.000 0000255,-1.6000606953\F,0.,-1.6000607041,0.0000000168\F,-1.6000606953, -0.0000000088,0.\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-997.106744\ RMSD=2.377e-10\RMSF=3.227e-06\ZeroPoint=0.0204054\Thermal=0.0262296\Di pole=0.,0.,0.\DipoleDeriv=3.1072486,0.,0.,0.,3.1072486,0.,0.,0.,3.1072 486,-0.3723955,0.,0.,0.,-0.3723955,0.,0.,0.,-0.8088333,-0.8088333,0.,0 .,0.,-0.3723955,0.,0.,0.,-0.3723955,-0.3723955,0.,0.,0.,-0.8088333,0., 0.,0.,-0.3723955,-0.3723955,0.,0.,0.,-0.3723955,0.,0.,0.,-0.8088333,-0 .3723955,0.,0.,0.,-0.8088333,0.,0.,0.,-0.3723955,-0.8088333,0.,0.,0.,- 0.3723955,0.,0.,0.,-0.3723955\Polar=24.120023,0.,24.120023,0.,0.,24.12 0023\PG=OH [O(S1),3C4(F1.F1)]\NImag=0\\0.77178357,0.,0.77178357,0.,0., 0.77178357,-0.07172693,0.,0.,0.08592881,0.,-0.07172693,0.,0.,0.0859288 1,0.,0.,-0.24243791,0.,0.,0.32537675,-0.24243791,0.,0.,-0.01985872,0., 0.01364898,0.32537675,0.,-0.07172693,0.,0.,0.00999819,0.,0.,0.08592881 ,0.,0.,-0.07172693,0.04037791,0.,-0.01985872,0.,0.,0.08592881,-0.07172 693,0.,0.,0.00999819,0.,0.,-0.01985872,0.04037791,0.,0.08592881,0.,-0. 24243791,0.,0.,-0.01985872,0.01364898,0.01364898,-0.01985872,0.,0.,0.3 2537675,0.,0.,-0.07172693,0.,0.04037791,-0.01985872,0.,0.,0.00999819,0 .,0.,0.08592881,-0.07172693,0.,0.,0.00551917,0.,0.,-0.01985872,0.,-0.0 4037791,0.00999819,0.,0.,0.08592881,0.,-0.07172693,0.,0.,0.00551917,0. ,0.,0.00999819,0.,0.,-0.01985872,-0.04037791,0.,0.08592881,0.,0.,-0.24 243791,0.,0.,-0.00350397,-0.01364898,0.,-0.01985872,0.,-0.01364898,-0. 01985872,0.,0.,0.32537675,-0.07172693,0.,0.,0.00999819,0.,0.,-0.019858 72,-0.04037791,0.,0.00551917,0.,0.,0.00999819,0.,0.,0.08592881,0.,-0.2 4243791,0.,0.,-0.01985872,-0.01364898,-0.01364898,-0.01985872,0.,0.,-0 .00350397,0.,0.,-0.01985872,0.01364898,0.,0.32537675,0.,0.,-0.07172693 ,0.,-0.04037791,-0.01985872,0.,0.,0.00999819,0.,0.,0.00551917,0.,0.040 37791,-0.01985872,0.,0.,0.08592881,-0.24243791,0.,0.,-0.01985872,0.,-0 .01364898,-0.00350397,0.,0.,-0.01985872,-0.01364898,0.,-0.01985872,0., 0.01364898,-0.01985872,0.01364898,0.,0.32537675,0.,-0.07172693,0.,0.,0 .00999819,0.,0.,0.00551917,0.,-0.04037791,-0.01985872,0.,0.,0.00999819 ,0.,0.04037791,-0.01985872,0.,0.,0.08592881,0.,0.,-0.07172693,-0.04037 791,0.,-0.01985872,0.,0.,0.00551917,0.,0.,0.00999819,0.04037791,0.,-0. 01985872,0.,0.,0.00999819,0.,0.,0.08592881\\0.,0.,0.,0.,0.,-0.00000604 ,-0.00000604,0.,0.,0.,-0.00000604,0.,0.,0.,0.00000604,0.,0.00000604,0. ,0.00000604,0.,0.\\\@ ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 0 minutes 38.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:47:02 2019.