Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4640. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 03-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\005-computational\mh5015_uf6_opt imisation_2.chk %nprocshared=7 Will use up to 7 processors via shared memory. Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/genecp geom=connectivity integral=grid=ultrafine pseu do=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- UF6 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 U 0. 0. 0. F 0. 0. 1.98 F 0. 1.98 0. F -1.98 0. 0. F 1.98 0. 0. F 0. -1.98 0. F 0. 0. -1.98 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.98 estimate D2E/DX2 ! ! R2 R(1,3) 1.98 estimate D2E/DX2 ! ! R3 R(1,4) 1.98 estimate D2E/DX2 ! ! R4 R(1,5) 1.98 estimate D2E/DX2 ! ! R5 R(1,6) 1.98 estimate D2E/DX2 ! ! R6 R(1,7) 1.98 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(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 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(3,1,7) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 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(2,1,7,3,-1) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(4,1,5,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(2,1,7,3,-2) 180.0 estimate D2E/DX2 ! ! A17 L(3,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! A18 L(4,1,5,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,5) -90.0 estimate D2E/DX2 ! ! D5 D(3,1,7,4) -90.0 estimate D2E/DX2 ! ! D6 D(3,1,7,5) 90.0 estimate D2E/DX2 ! ! D7 D(4,1,7,6) -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 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.980000 3 9 0 0.000000 1.980000 0.000000 4 9 0 -1.980000 0.000000 0.000000 5 9 0 1.980000 0.000000 0.000000 6 9 0 0.000000 -1.980000 0.000000 7 9 0 0.000000 0.000000 -1.980000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 1.980000 0.000000 3 F 1.980000 2.800143 0.000000 4 F 1.980000 2.800143 2.800143 0.000000 5 F 1.980000 2.800143 2.800143 3.960000 0.000000 6 F 1.980000 2.800143 3.960000 2.800143 2.800143 7 F 1.980000 3.960000 2.800143 2.800143 2.800143 6 7 6 F 0.000000 7 F 2.800143 0.000000 Stoichiometry F6U Framework group OH[O(U),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 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.980000 3 9 0 0.000000 1.980000 0.000000 4 9 0 -1.980000 0.000000 0.000000 5 9 0 1.980000 0.000000 0.000000 6 9 0 0.000000 -1.980000 0.000000 7 9 0 0.000000 0.000000 -1.980000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6963276 1.6963276 1.6963276 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 92 14 G and up 0 4.5162725 -0.22527100 0.00000000 1 368.6876952 -53.78057010 0.00000000 2 112.7576708 -516.30520530 0.00000000 2 30.2032915 -202.67382220 0.00000000 2 10.2978355 -62.56440490 0.00000000 2 3.4910515 -21.55895590 0.00000000 2 1.2668391 -1.53905450 0.00000000 S - G 0 257.3529442 2.61188160 0.00000000 1 83.1605428 81.23566570 0.00000000 2 29.7200513 353.24653640 0.00000000 2 6.2482132 311.92922340 0.00000000 2 4.1634672 -423.55257950 0.00000000 2 3.0001511 293.21608360 0.00000000 2 1.5600000 -21.34425520 0.00000000 2 0.8700000 1.66925480 0.00000000 P - G 0 288.7298250 1.84143880 0.00000000 1 76.7838420 75.70547550 0.00000000 2 24.8252003 288.46016740 0.00000000 2 5.1248735 250.72894290 0.00000000 2 3.7603300 -318.89680610 0.00000000 2 2.9761706 160.08449240 0.00000000 2 1.9919017 33.78018910 0.00000000 2 0.9738832 -2.06999970 0.00000000 D - G 0 350.4699407 2.90820640 0.00000000 1 166.7091301 74.35776280 0.00000000 2 85.8206119 587.11403290 0.00000000 2 26.9842255 317.25436790 0.00000000 2 7.1565592 102.84221170 0.00000000 2 1.2840855 22.42142780 0.00000000 F - G 0 251.2670754 3.93503390 0.00000000 1 108.0109218 64.94341200 0.00000000 2 114.8021895 265.18047760 0.00000000 2 39.9112545 389.42840900 0.00000000 2 11.9039784 153.47672210 0.00000000 2 3.3850772 12.08074440 0.00000000 2 1.2677607 -1.35101380 0.00000000 2 9 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 9 No pseudopotential on this center. 5 9 No pseudopotential on this center. 6 9 No pseudopotential on this center. 7 9 No pseudopotential on this center. ====================================================================================================== There are 24 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 18 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 90 basis functions, 232 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 418.2124338319 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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 806 LenP2D= 4665. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 90 RedAO= T EigKep= 5.25D-02 NBF= 22 6 6 6 2 16 16 16 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 6 6 2 16 16 16 Defaulting to unpruned grid for atomic number 92. ExpMin= 4.00D-02 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 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 Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. 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 (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A2U) (T2U) (T2U) (T2U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (A2U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=10472401. 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. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 8 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 2 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -650.912509152 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0537 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A2U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -24.75760 -24.75760 -24.75760 -24.75760 -24.75760 Alpha occ. eigenvalues -- -24.75760 -2.01185 -1.29469 -1.29469 -1.29469 Alpha occ. eigenvalues -- -1.23384 -1.23384 -1.21199 -0.97075 -0.97075 Alpha occ. eigenvalues -- -0.97075 -0.53380 -0.53380 -0.52423 -0.52423 Alpha occ. eigenvalues -- -0.52423 -0.51858 -0.51858 -0.51858 -0.49743 Alpha occ. eigenvalues -- -0.49743 -0.49743 -0.48691 -0.46108 -0.46108 Alpha occ. eigenvalues -- -0.46108 -0.43658 -0.43658 -0.43658 Alpha virt. eigenvalues -- -0.26660 -0.23498 -0.23498 -0.23498 -0.19928 Alpha virt. eigenvalues -- -0.19928 -0.19928 0.02981 0.04769 0.04769 Alpha virt. eigenvalues -- 0.04769 0.05565 0.05565 0.05565 0.29137 Alpha virt. eigenvalues -- 0.29137 0.34016 0.34016 0.34016 0.54240 Alpha virt. eigenvalues -- 0.54966 0.54966 0.61243 0.61243 0.61243 Alpha virt. eigenvalues -- 0.77856 0.77856 0.77856 0.85811 0.85811 Alpha virt. eigenvalues -- 0.85811 0.92293 0.92293 0.92293 0.96872 Alpha virt. eigenvalues -- 0.96872 1.04505 1.04505 1.04505 1.06470 Alpha virt. eigenvalues -- 1.06470 1.06470 1.54231 1.64262 1.70111 Alpha virt. eigenvalues -- 1.70111 1.70111 1.73807 1.73807 1.73807 Alpha virt. eigenvalues -- 2.10616 2.10616 2.44630 2.44630 2.44630 Alpha virt. eigenvalues -- 3.84328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 U 11.388750 0.160889 0.160889 0.160889 0.160889 0.160889 2 F 0.160889 9.116737 -0.000858 -0.000858 -0.000858 -0.000858 3 F 0.160889 -0.000858 9.116737 -0.000858 -0.000858 0.000124 4 F 0.160889 -0.000858 -0.000858 9.116737 0.000124 -0.000858 5 F 0.160889 -0.000858 -0.000858 0.000124 9.116737 -0.000858 6 F 0.160889 -0.000858 0.000124 -0.000858 -0.000858 9.116737 7 F 0.160889 0.000124 -0.000858 -0.000858 -0.000858 -0.000858 7 1 U 0.160889 2 F 0.000124 3 F -0.000858 4 F -0.000858 5 F -0.000858 6 F -0.000858 7 F 9.116737 Mulliken charges: 1 1 U 1.645914 2 F -0.274319 3 F -0.274319 4 F -0.274319 5 F -0.274319 6 F -0.274319 7 F -0.274319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 U 1.645914 2 F -0.274319 3 F -0.274319 4 F -0.274319 5 F -0.274319 6 F -0.274319 7 F -0.274319 Electronic spatial extent (au): = 900.0155 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= -64.5685 YY= -64.5685 ZZ= -64.5685 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= -329.1270 YYYY= -329.1270 ZZZZ= -329.1270 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -94.2647 XXZZ= -94.2647 YYZZ= -94.2647 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.182124338319D+02 E-N=-2.376146559395D+03 KE= 6.177218519964D+02 Symmetry AG KE= 2.666516665750D+02 Symmetry B1G KE= 1.203685477536D+01 Symmetry B2G KE= 1.203685477536D+01 Symmetry B3G KE= 1.203685477536D+01 Symmetry AU KE= 2.186963826414D-31 Symmetry B1U KE= 1.049865403651D+02 Symmetry B2U KE= 1.049865403651D+02 Symmetry B3U KE= 1.049865403651D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 806 LenP2D= 4665. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 92 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.032576090 3 9 0.000000000 0.032576090 0.000000000 4 9 -0.032576090 0.000000000 0.000000000 5 9 0.032576090 0.000000000 0.000000000 6 9 0.000000000 -0.032576090 0.000000000 7 9 0.000000000 0.000000000 -0.032576090 ------------------------------------------------------------------- Cartesian Forces: Max 0.032576090 RMS 0.017412653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032576090 RMS 0.014105861 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 --- 0.07780 0.08487 0.08487 0.09380 0.10138 Eigenvalues --- 0.12615 0.12615 0.19389 0.20546 0.20955 Eigenvalues --- 0.20955 0.20955 0.20955 0.20955 0.20955 RFO step: Lambda=-2.69257501D-02 EMin= 7.78004210D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 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 8.04D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74166 0.03258 0.00000 0.12247 0.12247 3.86413 R2 3.74166 0.03258 0.00000 0.12247 0.12247 3.86413 R3 3.74166 0.03258 0.00000 0.12247 0.12247 3.86413 R4 3.74166 0.03258 0.00000 0.12247 0.12247 3.86413 R5 3.74166 0.03258 0.00000 0.12247 0.12247 3.86413 R6 3.74166 0.03258 0.00000 0.12247 0.12247 3.86413 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 0.032576 0.000450 NO RMS Force 0.014106 0.000300 NO Maximum Displacement 0.122474 0.001800 NO RMS Displacement 0.053033 0.001200 NO Predicted change in Energy=-1.450882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.044811 3 9 0 0.000000 2.044811 0.000000 4 9 0 -2.044811 0.000000 0.000000 5 9 0 2.044811 0.000000 0.000000 6 9 0 0.000000 -2.044811 0.000000 7 9 0 0.000000 0.000000 -2.044811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 2.044811 0.000000 3 F 2.044811 2.891799 0.000000 4 F 2.044811 2.891799 2.891799 0.000000 5 F 2.044811 2.891799 2.891799 4.089621 0.000000 6 F 2.044811 2.891799 4.089621 2.891799 2.891799 7 F 2.044811 4.089621 2.891799 2.891799 2.891799 6 7 6 F 0.000000 7 F 2.891799 0.000000 Stoichiometry F6U Framework group OH[O(U),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 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.044811 3 9 0 0.000000 2.044811 0.000000 4 9 0 -2.044811 0.000000 0.000000 5 9 0 2.044811 0.000000 0.000000 6 9 0 0.000000 -2.044811 0.000000 7 9 0 0.000000 0.000000 -2.044811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5905008 1.5905008 1.5905008 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 24 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 18 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 90 basis functions, 232 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 404.9571024435 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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 806 LenP2D= 4647. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 90 RedAO= T EigKep= 5.57D-02 NBF= 22 6 6 6 2 16 16 16 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 6 6 2 16 16 16 Defaulting to unpruned grid for atomic number 92. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\005-computational\mh5015_uf6_optimisation_2.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 (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (EG) (EG) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T2G) (A2U) (A2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) ExpMin= 4.00D-02 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. 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=10471981. 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. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. SCF Done: E(RB3LYP) = -650.922114683 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0548 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 806 LenP2D= 4647. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 92 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.004511938 3 9 0.000000000 -0.004511938 0.000000000 4 9 0.004511938 0.000000000 0.000000000 5 9 -0.004511938 0.000000000 0.000000000 6 9 0.000000000 0.004511938 0.000000000 7 9 0.000000000 0.000000000 0.004511938 ------------------------------------------------------------------- Cartesian Forces: Max 0.004511938 RMS 0.002411732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004511938 RMS 0.001953727 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= -9.61D-03 DEPred=-1.45D-02 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 6.62D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07780 0.08487 0.08487 0.09380 0.10138 Eigenvalues --- 0.12615 0.12615 0.19389 0.20546 0.20955 Eigenvalues --- 0.20955 0.20955 0.20955 0.20955 0.30282 RFO step: Lambda= 0.00000000D+00 EMin= 7.78004210D-02 Quartic linear search produced a step of -0.14002. Iteration 1 RMS(Cart)= 0.00742557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86413 -0.00451 -0.01715 0.00000 -0.01715 3.84698 R2 3.86413 -0.00451 -0.01715 0.00000 -0.01715 3.84698 R3 3.86413 -0.00451 -0.01715 0.00000 -0.01715 3.84698 R4 3.86413 -0.00451 -0.01715 0.00000 -0.01715 3.84698 R5 3.86413 -0.00451 -0.01715 0.00000 -0.01715 3.84698 R6 3.86413 -0.00451 -0.01715 0.00000 -0.01715 3.84698 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 0.004512 0.000450 NO RMS Force 0.001954 0.000300 NO Maximum Displacement 0.017149 0.001800 NO RMS Displacement 0.007426 0.001200 NO Predicted change in Energy=-1.970834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.035736 3 9 0 0.000000 2.035736 0.000000 4 9 0 -2.035736 0.000000 0.000000 5 9 0 2.035736 0.000000 0.000000 6 9 0 0.000000 -2.035736 0.000000 7 9 0 0.000000 0.000000 -2.035736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 2.035736 0.000000 3 F 2.035736 2.878966 0.000000 4 F 2.035736 2.878966 2.878966 0.000000 5 F 2.035736 2.878966 2.878966 4.071472 0.000000 6 F 2.035736 2.878966 4.071472 2.878966 2.878966 7 F 2.035736 4.071472 2.878966 2.878966 2.878966 6 7 6 F 0.000000 7 F 2.878966 0.000000 Stoichiometry F6U Framework group OH[O(U),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 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.035736 3 9 0 0.000000 2.035736 0.000000 4 9 0 -2.035736 0.000000 0.000000 5 9 0 2.035736 0.000000 0.000000 6 9 0 0.000000 -2.035736 0.000000 7 9 0 0.000000 0.000000 -2.035736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6047122 1.6047122 1.6047122 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 24 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 18 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 90 basis functions, 232 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 406.7622703458 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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 806 LenP2D= 4653. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 90 RedAO= T EigKep= 5.52D-02 NBF= 22 6 6 6 2 16 16 16 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 6 6 2 16 16 16 Defaulting to unpruned grid for atomic number 92. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\005-computational\mh5015_uf6_optimisation_2.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 (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (EG) (EG) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T2G) (A2U) (A2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) Keep R1 ints in memory in symmetry-blocked form, NReq=10471981. 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. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. SCF Done: E(RB3LYP) = -650.922348228 A.U. after 9 cycles NFock= 9 Conv=0.75D-09 -V/T= 2.0546 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 806 LenP2D= 4653. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 92 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000006269 3 9 0.000000000 0.000006269 0.000000000 4 9 -0.000006269 0.000000000 0.000000000 5 9 0.000006269 0.000000000 0.000000000 6 9 0.000000000 -0.000006269 0.000000000 7 9 0.000000000 0.000000000 -0.000006269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006269 RMS 0.000003351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006269 RMS 0.000002715 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= -2.34D-04 DEPred=-1.97D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 8.4853D-01 1.2602D-01 Trust test= 1.19D+00 RLast= 4.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07780 0.08487 0.08487 0.09380 0.10138 Eigenvalues --- 0.12615 0.12615 0.19389 0.20546 0.20955 Eigenvalues --- 0.20955 0.20955 0.20955 0.20955 0.26347 RFO step: Lambda= 0.00000000D+00 EMin= 7.78004210D-02 Quartic linear search produced a step of -0.00136. Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.14D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84698 0.00001 0.00002 0.00000 0.00002 3.84701 R2 3.84698 0.00001 0.00002 0.00000 0.00002 3.84701 R3 3.84698 0.00001 0.00002 0.00000 0.00002 3.84701 R4 3.84698 0.00001 0.00002 0.00000 0.00002 3.84701 R5 3.84698 0.00001 0.00002 0.00000 0.00002 3.84701 R6 3.84698 0.00001 0.00002 0.00000 0.00002 3.84701 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 0.000023 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.472697D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0357 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0357 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0357 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0357 -DE/DX = 0.0 ! ! R5 R(1,6) 2.0357 -DE/DX = 0.0 ! ! R6 R(1,7) 2.0357 -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(2,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 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(3,1,7) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 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(2,1,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,5,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,7,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,7,5) 90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,6) -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 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.035736 3 9 0 0.000000 2.035736 0.000000 4 9 0 -2.035736 0.000000 0.000000 5 9 0 2.035736 0.000000 0.000000 6 9 0 0.000000 -2.035736 0.000000 7 9 0 0.000000 0.000000 -2.035736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 2.035736 0.000000 3 F 2.035736 2.878966 0.000000 4 F 2.035736 2.878966 2.878966 0.000000 5 F 2.035736 2.878966 2.878966 4.071472 0.000000 6 F 2.035736 2.878966 4.071472 2.878966 2.878966 7 F 2.035736 4.071472 2.878966 2.878966 2.878966 6 7 6 F 0.000000 7 F 2.878966 0.000000 Stoichiometry F6U Framework group OH[O(U),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 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.035736 3 9 0 0.000000 2.035736 0.000000 4 9 0 -2.035736 0.000000 0.000000 5 9 0 2.035736 0.000000 0.000000 6 9 0 0.000000 -2.035736 0.000000 7 9 0 0.000000 0.000000 -2.035736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6047122 1.6047122 1.6047122 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A2U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -24.76015 -24.76015 -24.76015 -24.76015 -24.76015 Alpha occ. eigenvalues -- -24.76015 -2.02429 -1.27898 -1.27898 -1.27898 Alpha occ. eigenvalues -- -1.22601 -1.22601 -1.21100 -0.99118 -0.99118 Alpha occ. eigenvalues -- -0.99118 -0.52777 -0.52777 -0.51475 -0.51475 Alpha occ. eigenvalues -- -0.51475 -0.51187 -0.51187 -0.51187 -0.49136 Alpha occ. eigenvalues -- -0.49136 -0.49136 -0.48959 -0.45914 -0.45914 Alpha occ. eigenvalues -- -0.45914 -0.44497 -0.44497 -0.44497 Alpha virt. eigenvalues -- -0.28323 -0.25715 -0.25715 -0.25715 -0.22942 Alpha virt. eigenvalues -- -0.22942 -0.22942 0.02411 0.03037 0.03037 Alpha virt. eigenvalues -- 0.03037 0.04612 0.04612 0.04612 0.25503 Alpha virt. eigenvalues -- 0.25503 0.32926 0.32926 0.32926 0.53123 Alpha virt. eigenvalues -- 0.53123 0.54281 0.60558 0.60558 0.60558 Alpha virt. eigenvalues -- 0.76995 0.76995 0.76995 0.85932 0.85932 Alpha virt. eigenvalues -- 0.85932 0.90385 0.90385 0.90385 0.98069 Alpha virt. eigenvalues -- 0.98069 1.03866 1.03866 1.03866 1.04184 Alpha virt. eigenvalues -- 1.04184 1.04184 1.52900 1.63325 1.63384 Alpha virt. eigenvalues -- 1.63384 1.63384 1.70795 1.70795 1.70795 Alpha virt. eigenvalues -- 2.07414 2.07414 2.42037 2.42037 2.42037 Alpha virt. eigenvalues -- 3.37269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 U 11.220571 0.173506 0.173506 0.173506 0.173506 0.173506 2 F 0.173506 9.118994 -0.000714 -0.000714 -0.000714 -0.000714 3 F 0.173506 -0.000714 9.118994 -0.000714 -0.000714 0.000087 4 F 0.173506 -0.000714 -0.000714 9.118994 0.000087 -0.000714 5 F 0.173506 -0.000714 -0.000714 0.000087 9.118994 -0.000714 6 F 0.173506 -0.000714 0.000087 -0.000714 -0.000714 9.118994 7 F 0.173506 0.000087 -0.000714 -0.000714 -0.000714 -0.000714 7 1 U 0.173506 2 F 0.000087 3 F -0.000714 4 F -0.000714 5 F -0.000714 6 F -0.000714 7 F 9.118994 Mulliken charges: 1 1 U 1.738392 2 F -0.289732 3 F -0.289732 4 F -0.289732 5 F -0.289732 6 F -0.289732 7 F -0.289732 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 U 1.738392 2 F -0.289732 3 F -0.289732 4 F -0.289732 5 F -0.289732 6 F -0.289732 7 F -0.289732 Electronic spatial extent (au): = 945.0892 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= -65.4260 YY= -65.4260 ZZ= -65.4260 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= -348.2173 YYYY= -348.2173 ZZZZ= -348.2173 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -99.0880 XXZZ= -99.0880 YYZZ= -99.0880 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.067622703458D+02 E-N=-2.352869181044D+03 KE= 6.171946482796D+02 Symmetry AG KE= 2.664140019373D+02 Symmetry B1G KE= 1.204806084858D+01 Symmetry B2G KE= 1.204806084858D+01 Symmetry B3G KE= 1.204806084858D+01 Symmetry AU KE= 2.244076061487D-31 Symmetry B1U KE= 1.048788212655D+02 Symmetry B2U KE= 1.048788212655D+02 Symmetry B3U KE= 1.048788212655D+02 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RB3LYP|GenECP|F6U1|MH5015|03-Mar-2 017|0||# opt freq b3lyp/genecp geom=connectivity integral=grid=ultrafi ne pseudo=read||UF6 optimisation||0,1|U,0.,0.,0.|F,0.,0.,2.0357360536| F,0.,2.0357360536,0.|F,-2.0357360536,0.,0.|F,2.0357360536,0.,0.|F,0.,- 2.0357360536,0.|F,0.,0.,-2.0357360536||Version=EM64W-G09RevD.01|State= 1-A1G|HF=-650.9223482|RMSD=7.462e-010|RMSF=3.351e-006|Dipole=0.,0.,0.| Quadrupole=0.,0.,0.,0.,0.,0.|PG=OH [O(U1),3C4(F1.F1)]||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 7 minutes 16.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 09:45:12 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,74=-5,75=-5,82=7,116=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: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\005-computational\mh5015_uf6_optimisation_2.chk" ---------------- UF6 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. U,0,0.,0.,0. F,0,0.,0.,2.0357360536 F,0,0.,2.0357360536,0. F,0,-2.0357360536,0.,0. F,0,2.0357360536,0.,0. F,0,0.,-2.0357360536,0. F,0,0.,0.,-2.0357360536 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0357 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0357 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.0357 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.0357 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.0357 calculate D2E/DX2 analytically ! ! R6 R(1,7) 2.0357 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(2,1,5) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 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(3,1,7) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 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(2,1,7,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(3,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(4,1,5,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(2,1,7,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A17 L(3,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A18 L(4,1,5,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,4) -90.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,5) 90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,6) -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 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.035736 3 9 0 0.000000 2.035736 0.000000 4 9 0 -2.035736 0.000000 0.000000 5 9 0 2.035736 0.000000 0.000000 6 9 0 0.000000 -2.035736 0.000000 7 9 0 0.000000 0.000000 -2.035736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 2.035736 0.000000 3 F 2.035736 2.878966 0.000000 4 F 2.035736 2.878966 2.878966 0.000000 5 F 2.035736 2.878966 2.878966 4.071472 0.000000 6 F 2.035736 2.878966 4.071472 2.878966 2.878966 7 F 2.035736 4.071472 2.878966 2.878966 2.878966 6 7 6 F 0.000000 7 F 2.878966 0.000000 Stoichiometry F6U Framework group OH[O(U),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 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.035736 3 9 0 0.000000 2.035736 0.000000 4 9 0 -2.035736 0.000000 0.000000 5 9 0 2.035736 0.000000 0.000000 6 9 0 0.000000 -2.035736 0.000000 7 9 0 0.000000 0.000000 -2.035736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6047122 1.6047122 1.6047122 Basis read from chk: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\005-computation al\mh5015_uf6_optimisation_2.chk" (5D, 7F) Pseudo-potential data read from chk file. There are 24 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 18 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 90 basis functions, 232 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 406.7622703458 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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 806 LenP2D= 4653. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 90 RedAO= T EigKep= 5.52D-02 NBF= 22 6 6 6 2 16 16 16 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 6 6 2 16 16 16 Defaulting to unpruned grid for atomic number 92. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\005-computational\mh5015_uf6_optimisation_2.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 (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A2U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=10471981. 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. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. SCF Done: E(RB3LYP) = -650.922348228 A.U. after 1 cycles NFock= 1 Conv=0.24D-09 -V/T= 2.0546 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 90 NOA= 34 NOB= 34 NVA= 56 NVB= 56 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 806 LenP2D= 4653. LDataN: DoStor=T MaxTD1= 8 Len= 415 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. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. 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. Defaulting to unpruned grid for atomic number 92. Keep R1 ints in memory in symmetry-blocked form, NReq=10454534. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.12D-14 1.11D-08 XBig12= 7.99D+01 4.18D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.12D-14 1.11D-08 XBig12= 2.99D+01 1.56D+00. 9 vectors produced by pass 2 Test12= 2.12D-14 1.11D-08 XBig12= 4.28D+00 5.91D-01. 9 vectors produced by pass 3 Test12= 2.12D-14 1.11D-08 XBig12= 2.00D-01 1.61D-01. 9 vectors produced by pass 4 Test12= 2.12D-14 1.11D-08 XBig12= 4.52D-02 6.95D-02. 9 vectors produced by pass 5 Test12= 2.12D-14 1.11D-08 XBig12= 7.02D-03 2.29D-02. 9 vectors produced by pass 6 Test12= 2.12D-14 1.11D-08 XBig12= 4.04D-04 1.06D-02. 6 vectors produced by pass 7 Test12= 2.12D-14 1.11D-08 XBig12= 4.29D-05 2.10D-03. 6 vectors produced by pass 8 Test12= 2.12D-14 1.11D-08 XBig12= 8.36D-07 2.71D-04. 4 vectors produced by pass 9 Test12= 2.12D-14 1.11D-08 XBig12= 1.43D-08 3.78D-05. 2 vectors produced by pass 10 Test12= 2.12D-14 1.11D-08 XBig12= 2.56D-10 6.67D-06. 1 vectors produced by pass 11 Test12= 2.12D-14 1.11D-08 XBig12= 4.21D-12 6.58D-07. 1 vectors produced by pass 12 Test12= 2.12D-14 1.11D-08 XBig12= 3.90D-14 8.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 83 with 9 vectors. Isotropic polarizability for W= 0.000000 48.57 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 (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A2U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -24.76015 -24.76015 -24.76015 -24.76015 -24.76015 Alpha occ. eigenvalues -- -24.76015 -2.02429 -1.27898 -1.27898 -1.27898 Alpha occ. eigenvalues -- -1.22601 -1.22601 -1.21100 -0.99118 -0.99118 Alpha occ. eigenvalues -- -0.99118 -0.52777 -0.52777 -0.51475 -0.51475 Alpha occ. eigenvalues -- -0.51475 -0.51187 -0.51187 -0.51187 -0.49136 Alpha occ. eigenvalues -- -0.49136 -0.49136 -0.48959 -0.45914 -0.45914 Alpha occ. eigenvalues -- -0.45914 -0.44497 -0.44497 -0.44497 Alpha virt. eigenvalues -- -0.28323 -0.25715 -0.25715 -0.25715 -0.22942 Alpha virt. eigenvalues -- -0.22942 -0.22942 0.02411 0.03037 0.03037 Alpha virt. eigenvalues -- 0.03037 0.04612 0.04612 0.04612 0.25503 Alpha virt. eigenvalues -- 0.25503 0.32926 0.32926 0.32926 0.53123 Alpha virt. eigenvalues -- 0.53123 0.54281 0.60558 0.60558 0.60558 Alpha virt. eigenvalues -- 0.76995 0.76995 0.76995 0.85932 0.85932 Alpha virt. eigenvalues -- 0.85932 0.90385 0.90385 0.90385 0.98069 Alpha virt. eigenvalues -- 0.98069 1.03866 1.03866 1.03866 1.04184 Alpha virt. eigenvalues -- 1.04184 1.04184 1.52900 1.63325 1.63384 Alpha virt. eigenvalues -- 1.63384 1.63384 1.70795 1.70795 1.70795 Alpha virt. eigenvalues -- 2.07414 2.07414 2.42037 2.42037 2.42037 Alpha virt. eigenvalues -- 3.37269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 U 11.220571 0.173506 0.173506 0.173506 0.173506 0.173506 2 F 0.173506 9.118994 -0.000714 -0.000714 -0.000714 -0.000714 3 F 0.173506 -0.000714 9.118994 -0.000714 -0.000714 0.000087 4 F 0.173506 -0.000714 -0.000714 9.118994 0.000087 -0.000714 5 F 0.173506 -0.000714 -0.000714 0.000087 9.118994 -0.000714 6 F 0.173506 -0.000714 0.000087 -0.000714 -0.000714 9.118994 7 F 0.173506 0.000087 -0.000714 -0.000714 -0.000714 -0.000714 7 1 U 0.173506 2 F 0.000087 3 F -0.000714 4 F -0.000714 5 F -0.000714 6 F -0.000714 7 F 9.118994 Mulliken charges: 1 1 U 1.738393 2 F -0.289732 3 F -0.289732 4 F -0.289732 5 F -0.289732 6 F -0.289732 7 F -0.289732 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 U 1.738393 2 F -0.289732 3 F -0.289732 4 F -0.289732 5 F -0.289732 6 F -0.289732 7 F -0.289732 APT charges: 1 1 U 3.257355 2 F -0.542893 3 F -0.542893 4 F -0.542893 5 F -0.542893 6 F -0.542893 7 F -0.542893 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 U 3.257355 2 F -0.542893 3 F -0.542893 4 F -0.542893 5 F -0.542893 6 F -0.542893 7 F -0.542893 Electronic spatial extent (au): = 945.0892 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= -65.4260 YY= -65.4260 ZZ= -65.4260 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= -348.2173 YYYY= -348.2173 ZZZZ= -348.2173 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -99.0880 XXZZ= -99.0880 YYZZ= -99.0880 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.067622703458D+02 E-N=-2.352869180963D+03 KE= 6.171946482321D+02 Symmetry AG KE= 2.664140019689D+02 Symmetry B1G KE= 1.204806086168D+01 Symmetry B2G KE= 1.204806086168D+01 Symmetry B3G KE= 1.204806086168D+01 Symmetry AU KE= 2.244075967556D-31 Symmetry B1U KE= 1.048788212261D+02 Symmetry B2U KE= 1.048788212261D+02 Symmetry B3U KE= 1.048788212261D+02 Exact polarizability: 48.567 0.000 48.567 0.000 0.000 48.567 Approx polarizability: 98.204 0.000 98.204 0.000 0.000 98.204 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 806 LenP2D= 4653. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Full mass-weighted force constant matrix: Low frequencies --- -3.2069 -3.2069 -3.2069 -0.0011 -0.0008 -0.0006 Low frequencies --- 142.1300 142.1300 142.1300 Diagonal vibrational polarizability: 24.2887478 24.2887478 24.2887478 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 -- 142.1300 142.1300 142.1300 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.2261 0.2261 0.2261 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 92 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 -0.50 0.00 0.00 0.00 6 9 0.00 0.00 0.00 0.00 0.00 0.50 -0.50 0.00 0.00 7 9 0.00 0.50 0.00 0.00 0.00 0.00 0.50 0.00 0.00 4 5 6 T2G T2G T2G Frequencies -- 168.5618 168.5618 168.5618 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.3180 0.3180 0.3180 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 92 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 -0.01 0.00 0.00 0.50 0.00 0.00 3 9 0.00 0.00 0.50 0.50 0.00 0.00 0.01 0.00 0.00 4 9 0.00 0.00 0.00 0.00 -0.50 0.01 0.00 -0.01 -0.50 5 9 0.00 0.00 0.00 0.00 0.50 -0.01 0.00 0.01 0.50 6 9 0.00 0.00 -0.50 -0.50 0.00 0.00 -0.01 0.00 0.00 7 9 0.00 -0.50 0.00 0.01 0.00 0.00 -0.50 0.00 0.00 7 8 9 T1U T1U T1U Frequencies -- 182.7358 182.7358 182.7358 Red. masses -- 22.5945 22.5945 22.5945 Frc consts -- 0.4445 0.4445 0.4445 IR Inten -- 15.3690 15.3690 15.3690 Atom AN X Y Z X Y Z X Y Z 1 92 0.08 0.00 0.10 0.00 0.13 0.00 0.10 0.00 -0.08 2 9 -0.29 0.00 0.13 0.01 -0.48 0.00 -0.38 -0.01 -0.10 3 9 -0.29 0.00 -0.38 0.01 0.16 -0.01 -0.38 0.00 0.29 4 9 0.10 0.00 -0.38 0.00 -0.48 -0.01 0.13 -0.01 0.29 5 9 0.10 0.00 -0.38 0.00 -0.48 -0.01 0.13 -0.01 0.29 6 9 -0.29 0.00 -0.38 0.01 0.16 -0.01 -0.38 0.00 0.29 7 9 -0.29 0.00 0.13 0.01 -0.48 0.00 -0.38 -0.01 -0.10 10 11 12 EG EG T1U Frequencies -- 524.4771 524.4771 607.4322 Red. masses -- 18.9984 18.9984 22.0603 Frc consts -- 3.0791 3.0791 4.7958 IR Inten -- 0.0000 0.0000 163.1954 Atom AN X Y Z X Y Z X Y Z 1 92 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.08 2 9 0.00 0.00 -0.41 0.00 0.00 0.41 -0.01 0.00 -0.49 3 9 0.00 0.56 0.00 0.00 0.15 0.00 -0.01 0.00 -0.01 4 9 0.15 0.00 0.00 0.56 0.00 0.00 -0.50 0.00 -0.01 5 9 -0.15 0.00 0.00 -0.56 0.00 0.00 -0.50 0.00 -0.01 6 9 0.00 -0.56 0.00 0.00 -0.15 0.00 -0.01 0.00 -0.01 7 9 0.00 0.00 0.41 0.00 0.00 -0.41 -0.01 0.00 -0.49 13 14 15 T1U T1U A1G Frequencies -- 607.4322 607.4322 612.1745 Red. masses -- 22.0603 22.0603 18.9984 Frc consts -- 4.7958 4.7958 4.1949 IR Inten -- 163.1954 163.1954 0.0000 Atom AN X Y Z X Y Z X Y Z 1 92 0.00 0.12 0.00 -0.08 0.00 0.08 0.00 0.00 0.00 2 9 0.00 -0.02 0.00 0.01 0.00 -0.50 0.00 0.00 -0.41 3 9 0.00 -0.70 0.00 0.01 0.00 -0.01 0.00 -0.41 0.00 4 9 0.00 -0.02 0.00 0.49 0.00 -0.01 0.41 0.00 0.00 5 9 0.00 -0.02 0.00 0.49 0.00 -0.01 -0.41 0.00 0.00 6 9 0.00 -0.70 0.00 0.01 0.00 -0.01 0.00 0.41 0.00 7 9 0.00 -0.02 0.00 0.01 0.00 -0.50 0.00 0.00 0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 92 and mass 238.05080 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: 352.04122 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1124.650981124.650981124.65098 X 0.44721 0.89443 0.00000 Y 0.89443 -0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07701 0.07701 0.07701 Rotational constants (GHZ): 1.60471 1.60471 1.60471 Zero-point vibrational energy 29689.6 (Joules/Mol) 7.09598 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 204.49 204.49 204.49 242.52 242.52 (Kelvin) 242.52 262.92 262.92 262.92 754.60 754.60 873.96 873.96 873.96 880.78 Zero-point correction= 0.011308 (Hartree/Particle) Thermal correction to Energy= 0.020746 Thermal correction to Enthalpy= 0.021690 Thermal correction to Gibbs Free Energy= -0.021745 Sum of electronic and zero-point Energies= -650.911040 Sum of electronic and thermal Energies= -650.901602 Sum of electronic and thermal Enthalpies= -650.900658 Sum of electronic and thermal Free Energies= -650.944093 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.019 29.374 91.418 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.470 Rotational 0.889 2.981 22.428 Vibrational 11.241 23.413 25.520 Vibration 1 0.616 1.911 2.775 Vibration 2 0.616 1.911 2.775 Vibration 3 0.616 1.911 2.775 Vibration 4 0.625 1.881 2.451 Vibration 5 0.625 1.881 2.451 Vibration 6 0.625 1.881 2.451 Vibration 7 0.630 1.863 2.300 Vibration 8 0.630 1.863 2.300 Vibration 9 0.630 1.863 2.300 Vibration 10 0.879 1.196 0.600 Vibration 11 0.879 1.196 0.600 Vibration 12 0.966 1.016 0.437 Vibration 13 0.966 1.016 0.437 Vibration 14 0.966 1.016 0.437 Vibration 15 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.100470D+11 10.002036 23.030539 Total V=0 0.159741D+16 15.203417 35.007161 Vib (Bot) 0.217535D-02 -2.662471 -6.130566 Vib (Bot) 1 0.142981D+01 0.155277 0.357538 Vib (Bot) 2 0.142981D+01 0.155277 0.357538 Vib (Bot) 3 0.142981D+01 0.155277 0.357538 Vib (Bot) 4 0.119612D+01 0.077775 0.179084 Vib (Bot) 5 0.119612D+01 0.077775 0.179084 Vib (Bot) 6 0.119612D+01 0.077775 0.179084 Vib (Bot) 7 0.109809D+01 0.040637 0.093570 Vib (Bot) 8 0.109809D+01 0.040637 0.093570 Vib (Bot) 9 0.109809D+01 0.040637 0.093570 Vib (Bot) 10 0.306496D+00 -0.513575 -1.182550 Vib (Bot) 11 0.306496D+00 -0.513575 -1.182550 Vib (Bot) 12 0.243940D+00 -0.612716 -1.410832 Vib (Bot) 13 0.243940D+00 -0.612716 -1.410832 Vib (Bot) 14 0.243940D+00 -0.612716 -1.410832 Vib (Bot) 15 0.240858D+00 -0.618239 -1.423547 Vib (V=0) 0.345867D+03 2.538910 5.846056 Vib (V=0) 1 0.201471D+01 0.304212 0.700475 Vib (V=0) 2 0.201471D+01 0.304212 0.700475 Vib (V=0) 3 0.201471D+01 0.304212 0.700475 Vib (V=0) 4 0.179642D+01 0.254408 0.585796 Vib (V=0) 5 0.179642D+01 0.254408 0.585796 Vib (V=0) 6 0.179642D+01 0.254408 0.585796 Vib (V=0) 7 0.170656D+01 0.232123 0.534482 Vib (V=0) 8 0.170656D+01 0.232123 0.534482 Vib (V=0) 9 0.170656D+01 0.232123 0.534482 Vib (V=0) 10 0.108646D+01 0.036015 0.082928 Vib (V=0) 11 0.108646D+01 0.036015 0.082928 Vib (V=0) 12 0.105633D+01 0.023801 0.054804 Vib (V=0) 13 0.105633D+01 0.023801 0.054804 Vib (V=0) 14 0.105633D+01 0.023801 0.054804 Vib (V=0) 15 0.105499D+01 0.023248 0.053530 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259624D+09 8.414345 19.374746 Rotational 0.177894D+05 4.250162 9.786359 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 92 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000006271 3 9 0.000000000 0.000006271 0.000000000 4 9 -0.000006271 0.000000000 0.000000000 5 9 0.000006271 0.000000000 0.000000000 6 9 0.000000000 -0.000006271 0.000000000 7 9 0.000000000 0.000000000 -0.000006271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006271 RMS 0.000003352 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006271 RMS 0.000002715 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 --- 0.03225 0.03625 0.03779 0.04065 0.04398 Eigenvalues --- 0.04826 0.06483 0.06836 0.07037 0.19777 Eigenvalues --- 0.19777 0.22629 0.22630 0.22636 0.26944 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.53D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84698 0.00001 0.00000 0.00002 0.00002 3.84701 R2 3.84698 0.00001 0.00000 0.00002 0.00002 3.84701 R3 3.84698 0.00001 0.00000 0.00002 0.00002 3.84701 R4 3.84698 0.00001 0.00000 0.00002 0.00002 3.84701 R5 3.84698 0.00001 0.00000 0.00002 0.00002 3.84701 R6 3.84698 0.00001 0.00000 0.00002 0.00002 3.84701 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 0.000023 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.378431D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0357 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0357 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0357 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0357 -DE/DX = 0.0 ! ! R5 R(1,6) 2.0357 -DE/DX = 0.0 ! ! R6 R(1,7) 2.0357 -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(2,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 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(3,1,7) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 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(2,1,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,5,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,7,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,7,5) 90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,6) -90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RB3LYP|GenECP|F6U1|MH5015|03-Mar-2 017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP F req||UF6 optimisation||0,1|U,0.,0.,0.|F,0.,0.,2.0357360536|F,0.,2.0357 360536,0.|F,-2.0357360536,0.,0.|F,2.0357360536,0.,0.|F,0.,-2.035736053 6,0.|F,0.,0.,-2.0357360536||Version=EM64W-G09RevD.01|State=1-A1G|HF=-6 50.9223482|RMSD=2.427e-010|RMSF=3.352e-006|ZeroPoint=0.0113082|Thermal =0.0207463|Dipole=0.,0.,0.|DipoleDeriv=3.2573552,0.,0.,0.,3.2573552,0. ,0.,0.,3.2573552,-0.2744615,0.,0.,0.,-0.2744615,0.,0.,0.,-1.0797552,-0 .2744615,0.,0.,0.,-1.0797552,0.,0.,0.,-0.2744615,-1.0797552,0.,0.,0.,- 0.2744615,0.,0.,0.,-0.2744615,-1.0797552,0.,0.,0.,-0.2744615,0.,0.,0., -0.2744615,-0.2744615,0.,0.,0.,-1.0797552,0.,0.,0.,-0.2744615,-0.27446 15,0.,0.,0.,-0.2744615,0.,0.,0.,-1.0797552|Polar=48.5672677,0.,48.5672 677,0.,0.,48.5672677|PG=OH [O(U1),3C4(F1.F1)]|NImag=0||0.55340053,0.,0 .55340053,0.,0.,0.55340053,-0.02225199,0.,0.,0.01352190,0.,-0.02225199 ,0.,0.,0.01352190,0.,0.,-0.23219642,0.,0.,0.22381924,-0.02225199,0.,0. ,0.00115484,0.,0.,0.01352190,0.,-0.23219642,0.,0.,0.00155443,0.0119445 9,0.,0.22381924,0.,0.,-0.02225199,0.,0.00510886,0.00155443,0.,0.,0.013 52190,-0.23219642,0.,0.,0.00155443,0.,-0.01194459,0.00155443,-0.011944 59,0.,0.22381924,0.,-0.02225199,0.,0.,0.00115484,0.,-0.00510886,0.0015 5443,0.,0.,0.01352190,0.,0.,-0.02225199,-0.00510886,0.,0.00155443,0.,0 .,0.00115484,0.,0.,0.01352190,-0.23219642,0.,0.,0.00155443,0.,0.011944 59,0.00155443,0.01194459,0.,0.00215950,0.,0.,0.22381924,0.,-0.02225199 ,0.,0.,0.00115484,0.,0.00510886,0.00155443,0.,0.,0.00331157,0.,0.,0.01 352190,0.,0.,-0.02225199,0.00510886,0.,0.00155443,0.,0.,0.00115484,0., 0.,0.00331157,0.,0.,0.01352190,-0.02225199,0.,0.,0.00115484,0.,0.,0.00 331157,0.,0.,0.00155443,0.00510886,0.,0.00155443,-0.00510886,0.,0.0135 2190,0.,-0.23219642,0.,0.,0.00155443,-0.01194459,0.,0.00215950,0.,0.01 194459,0.00155443,0.,-0.01194459,0.00155443,0.,0.,0.22381924,0.,0.,-0. 02225199,0.,-0.00510886,0.00155443,0.,0.,0.00331157,0.,0.,0.00115484,0 .,0.,0.00115484,0.,0.,0.01352190,-0.02225199,0.,0.,0.00331157,0.,0.,0. 00115484,0.,0.,0.00155443,0.,0.00510886,0.00155443,0.,-0.00510886,0.00 115484,0.,0.,0.01352190,0.,-0.02225199,0.,0.,0.00331157,0.,0.,0.001554 43,-0.00510886,0.,0.00115484,0.,0.,0.00115484,0.,0.,0.00155443,0.00510 886,0.,0.01352190,0.,0.,-0.23219642,0.,0.,0.00215950,0.,-0.01194459,0. 00155443,0.01194458,0.,0.00155443,-0.01194459,0.,0.00155443,0.,0.01194 459,0.00155443,0.,0.,0.22381924||0.,0.,0.,0.,0.,-0.00000627,0.,-0.0000 0627,0.,0.00000627,0.,0.,-0.00000627,0.,0.,0.,0.00000627,0.,0.,0.,0.00 000627|||@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 09:45:51 2017.