Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2328. 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: EM64W-G09RevD.01 13-Apr-2013 02-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 pop=(full) geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=3,28=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=3,19=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 No pseudopotential on this center. 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 73 alpha electrons 73 beta electrons nuclear repulsion energy 1543.9166775597 Hartrees. Warning! U atom 1 has 92 valence electrons but only 36 basis functions. This is less than a minimal basis set! 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= 6 Len= 172 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 (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (EG) (EG) (T1G) (T1G) (T1G) (T2G) (T2G) Virtual (T2G) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. 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. 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. SCF Done: E(RB3LYP) = -3371.35772243 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 4.6571 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T1G) (T1G) (T1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) Virtual (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -53.33846 -53.33846 -53.33846 -52.80074 -52.80074 Alpha occ. eigenvalues -- -52.80074 -52.54843 -45.77096 -25.18596 -25.18585 Alpha occ. eigenvalues -- -25.18585 -25.18585 -25.18583 -25.18583 -23.12807 Alpha occ. eigenvalues -- -23.12807 -23.12807 -21.11307 -16.92848 -16.92848 Alpha occ. eigenvalues -- -16.33143 -16.33143 -16.33143 -13.63718 -13.63718 Alpha occ. eigenvalues -- -13.63718 -12.70597 -12.70597 -12.70597 -12.16571 Alpha occ. eigenvalues -- -4.95492 -4.13245 -4.13245 -4.13245 -3.75842 Alpha occ. eigenvalues -- -3.75842 -3.09772 -3.09772 -3.09772 -2.91172 Alpha occ. eigenvalues -- -2.91172 -2.91172 -2.88589 -2.21023 -2.21023 Alpha occ. eigenvalues -- -1.79311 -1.79311 -1.79311 -1.78773 -1.78773 Alpha occ. eigenvalues -- -1.78773 -1.71647 -1.71647 -1.71647 -1.53709 Alpha occ. eigenvalues -- -1.53709 -1.53709 -1.29025 -1.29025 -1.29025 Alpha occ. eigenvalues -- -1.27581 -1.26122 -1.26122 -0.87201 -0.87201 Alpha occ. eigenvalues -- -0.87201 -0.45978 -0.45978 -0.45978 -0.39349 Alpha occ. eigenvalues -- -0.39349 -0.39349 -0.38109 Alpha virt. eigenvalues -- -0.28902 -0.28902 -0.26475 -0.26475 -0.26475 Alpha virt. eigenvalues -- -0.01064 -0.01064 -0.01064 0.03000 0.03000 Alpha virt. eigenvalues -- 0.03000 0.62405 0.65987 0.65987 0.78112 Alpha virt. eigenvalues -- 0.78112 0.78112 Molecular Orbital Coefficients: 1 2 3 4 5 (T1U)--O (T1U)--O (T1U)--O (T2U)--O (T2U)--O Eigenvalues -- -53.33846 -53.33846 -53.33846 -52.80074 -52.80074 1 1 U 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 -0.24464 0.00000 0.00000 5 4PY 0.00000 0.24464 0.00000 0.00000 0.00000 6 4PZ -0.24464 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 -0.08484 0.00000 0.00000 8 5PY 0.00000 0.08484 0.00000 0.00000 0.00000 9 5PZ -0.08484 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.08591 0.00000 0.00000 11 6PY 0.00000 -0.08591 0.00000 0.00000 0.00000 12 6PZ 0.08591 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9F 0 1.12462 0.00000 0.00000 0.00000 0.00000 24 9F+1 0.00000 0.00000 -0.68868 0.00000 0.87035 25 9F-1 0.00000 0.68868 0.00000 0.87035 0.00000 26 9F+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 9F-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 9F+3 0.00000 0.00000 0.88909 0.00000 0.67417 29 9F-3 0.00000 0.88909 0.00000 -0.67417 0.00000 30 10F 0 -0.37354 0.00000 0.00000 0.00000 0.00000 31 10F+1 0.00000 0.00000 0.22875 0.00000 -0.22926 32 10F-1 0.00000 -0.22875 0.00000 -0.22926 0.00000 33 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 34 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 35 10F+3 0.00000 0.00000 -0.29531 0.00000 -0.17758 36 10F-3 0.00000 -0.29531 0.00000 0.17758 0.00000 37 2 F 1S -0.00209 0.00000 0.00000 0.00000 0.00000 38 2S -0.06993 0.00000 0.00000 0.00000 0.00000 39 3S 0.21584 0.00000 0.00000 0.00000 0.00000 40 4PX 0.00000 0.00000 -0.00070 0.00000 -0.00602 41 4PY 0.00000 0.00070 0.00000 -0.00602 0.00000 42 4PZ -0.00961 0.00000 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00000 -0.00533 0.00000 0.04157 44 5PY 0.00000 0.00533 0.00000 0.04157 0.00000 45 5PZ -0.10687 0.00000 0.00000 0.00000 0.00000 46 3 F 1S 0.00000 0.00209 0.00000 0.00000 0.00000 47 2S 0.00000 0.06993 0.00000 0.00000 0.00000 48 3S 0.00000 -0.21584 0.00000 0.00000 0.00000 49 4PX 0.00000 0.00000 -0.00070 0.00000 0.00602 50 4PY 0.00000 0.00961 0.00000 0.00000 0.00000 51 4PZ -0.00070 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00000 0.00000 -0.00533 0.00000 -0.04157 53 5PY 0.00000 0.10687 0.00000 0.00000 0.00000 54 5PZ -0.00533 0.00000 0.00000 0.00000 0.00000 55 4 F 1S 0.00000 0.00000 0.00209 0.00000 0.00000 56 2S 0.00000 0.00000 0.06993 0.00000 0.00000 57 3S 0.00000 0.00000 -0.21584 0.00000 0.00000 58 4PX 0.00000 0.00000 -0.00961 0.00000 0.00000 59 4PY 0.00000 0.00070 0.00000 0.00602 0.00000 60 4PZ -0.00070 0.00000 0.00000 0.00000 0.00000 61 5PX 0.00000 0.00000 -0.10687 0.00000 0.00000 62 5PY 0.00000 0.00533 0.00000 -0.04157 0.00000 63 5PZ -0.00533 0.00000 0.00000 0.00000 0.00000 64 5 F 1S 0.00000 0.00000 -0.00209 0.00000 0.00000 65 2S 0.00000 0.00000 -0.06993 0.00000 0.00000 66 3S 0.00000 0.00000 0.21584 0.00000 0.00000 67 4PX 0.00000 0.00000 -0.00961 0.00000 0.00000 68 4PY 0.00000 0.00070 0.00000 0.00602 0.00000 69 4PZ -0.00070 0.00000 0.00000 0.00000 0.00000 70 5PX 0.00000 0.00000 -0.10687 0.00000 0.00000 71 5PY 0.00000 0.00533 0.00000 -0.04157 0.00000 72 5PZ -0.00533 0.00000 0.00000 0.00000 0.00000 73 6 F 1S 0.00000 -0.00209 0.00000 0.00000 0.00000 74 2S 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0.00014 0.00001 -0.00301 66 67 68 69 70 66 3S 10.83025 67 4PX 0.00000 2.10224 68 4PY 0.00000 0.00000 1.67026 69 4PZ 0.00000 0.00000 0.00000 1.67026 70 5PX 0.00000 -0.33509 0.00000 0.00000 4.87249 71 5PY 0.00000 0.00000 0.02808 0.00000 0.00000 72 5PZ 0.00000 0.00000 0.00000 0.02808 0.00000 73 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00001 74 2S -0.00027 0.00000 0.00000 0.00000 -0.00301 75 3S 0.00610 -0.00052 0.00031 0.00000 0.03880 76 4PX 0.00031 0.00000 0.00000 0.00000 0.00132 77 4PY -0.00052 0.00000 0.00000 0.00000 -0.00348 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5PX 0.00266 0.00101 0.00012 0.00000 0.00014 80 5PY 0.03880 -0.00348 0.00132 0.00000 0.10847 81 5PZ 0.00000 0.00000 0.00000 0.00049 0.00000 82 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00001 83 2S -0.00027 0.00000 0.00000 0.00000 -0.00301 84 3S 0.00610 -0.00052 0.00000 0.00031 0.03880 85 4PX 0.00031 0.00000 0.00000 0.00000 0.00132 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ -0.00052 0.00000 0.00000 0.00000 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0.00000 0.00014 0.00001 -0.00301 0.03880 76 77 78 79 80 76 4PX 1.67026 77 4PY 0.00000 2.10224 78 4PZ 0.00000 0.00000 1.67026 79 5PX 0.02808 0.00000 0.00000 1.49659 80 5PY 0.00000 -0.33509 0.00000 0.00000 4.87249 81 5PZ 0.00000 0.00000 0.02808 0.00000 0.00000 82 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00001 83 2S 0.00000 0.00000 0.00000 0.00000 -0.00301 84 3S 0.00000 -0.00052 0.00031 0.00000 0.03880 85 4PX 0.00000 0.00000 0.00000 0.00049 0.00000 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00132 87 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00348 88 5PX 0.00049 0.00000 0.00000 -0.01147 0.00000 89 5PY 0.00000 0.00101 0.00012 0.00000 0.00014 90 5PZ 0.00000 -0.00348 0.00132 0.00000 0.10847 81 82 83 84 85 81 5PZ 1.49659 82 7 F 1S -0.00001 2.14132 83 2S 0.00045 -0.09501 2.70930 84 3S 0.00266 -0.06955 -2.41047 10.83025 85 4PX 0.00000 0.00000 0.00000 0.00000 1.67026 86 4PY 0.00012 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00101 0.00000 0.00000 0.00000 0.00000 88 5PX 0.00000 0.00000 0.00000 0.00000 0.02808 89 5PY 0.01503 0.00000 0.00000 0.00000 0.00000 90 5PZ 0.00014 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PY 1.67026 87 4PZ 0.00000 2.10224 88 5PX 0.00000 0.00000 1.49659 89 5PY 0.02808 0.00000 0.00000 1.49659 90 5PZ 0.00000 -0.33509 0.00000 0.00000 4.87249 Gross orbital populations: 1 1 1 U 1S 2.06265 2 2S 2.00014 3 3S 2.11942 4 4PX 1.95886 5 4PY 1.95886 6 4PZ 1.95886 7 5PX 2.00724 8 5PY 2.00724 9 5PZ 2.00724 10 6PX 1.91033 11 6PY 1.91033 12 6PZ 1.91033 13 7D 0 1.99928 14 7D+1 2.00894 15 7D-1 2.00894 16 7D+2 1.99928 17 7D-2 2.00894 18 8D 0 2.04891 19 8D+1 2.48775 20 8D-1 2.48775 21 8D+2 2.04891 22 8D-2 2.48775 23 9F 0 2.00014 24 9F+1 2.00005 25 9F-1 2.00005 26 9F+2 2.00000 27 9F-2 2.00000 28 9F+3 2.00009 29 9F-3 2.00009 30 10F 0 2.00084 31 10F+1 2.00031 32 10F-1 2.00031 33 10F+2 2.00000 34 10F-2 2.00000 35 10F+3 2.00052 36 10F-3 2.00052 37 2 F 1S 1.99926 38 2S 1.09402 39 3S 1.17687 40 4PX 1.63612 41 4PY 1.63612 42 4PZ 1.75624 43 5PX 0.84574 44 5PY 0.84574 45 5PZ 1.10974 46 3 F 1S 1.99926 47 2S 1.09402 48 3S 1.17687 49 4PX 1.63612 50 4PY 1.75624 51 4PZ 1.63612 52 5PX 0.84574 53 5PY 1.10974 54 5PZ 0.84574 55 4 F 1S 1.99926 56 2S 1.09402 57 3S 1.17687 58 4PX 1.75624 59 4PY 1.63612 60 4PZ 1.63612 61 5PX 1.10974 62 5PY 0.84574 63 5PZ 0.84574 64 5 F 1S 1.99926 65 2S 1.09402 66 3S 1.17687 67 4PX 1.75624 68 4PY 1.63612 69 4PZ 1.63612 70 5PX 1.10974 71 5PY 0.84574 72 5PZ 0.84574 73 6 F 1S 1.99926 74 2S 1.09402 75 3S 1.17687 76 4PX 1.63612 77 4PY 1.75624 78 4PZ 1.63612 79 5PX 0.84574 80 5PY 1.10974 81 5PZ 0.84574 82 7 F 1S 1.99926 83 2S 1.09402 84 3S 1.17687 85 4PX 1.63612 86 4PY 1.63612 87 4PZ 1.75624 88 5PX 0.84574 89 5PY 0.84574 90 5PZ 1.10974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 U 145.076747 -11.945981 -11.945981 -11.945981 -11.945981 -11.945981 2 F -11.945981 23.281391 0.194189 0.194189 0.194189 0.194189 3 F -11.945981 0.194189 23.281391 0.194189 0.194189 -0.012310 4 F -11.945981 0.194189 0.194189 23.281391 -0.012310 0.194189 5 F -11.945981 0.194189 0.194189 -0.012310 23.281391 0.194189 6 F -11.945981 0.194189 -0.012310 0.194189 0.194189 23.281391 7 F -11.945981 -0.012310 0.194189 0.194189 0.194189 0.194189 7 1 U -11.945981 2 F -0.012310 3 F 0.194189 4 F 0.194189 5 F 0.194189 6 F 0.194189 7 F 23.281391 Mulliken charges: 1 1 U 18.599139 2 F -3.099856 3 F -3.099856 4 F -3.099856 5 F -3.099856 6 F -3.099856 7 F -3.099856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 U 18.599139 2 F -3.099856 3 F -3.099856 4 F -3.099856 5 F -3.099856 6 F -3.099856 7 F -3.099856 Electronic spatial extent (au): = 1940.4055 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= -531.0219 YY= -531.0219 ZZ= -531.0219 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= -2929.9694 YYYY= -2929.9694 ZZZZ= -2929.9694 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -870.0922 XXZZ= -870.0922 YYZZ= -870.0922 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.543916677560D+03 E-N=-8.849367559821D+03 KE= 9.218740723595D+02 Symmetry AG KE= 2.958807708984D+02 Symmetry B1G KE= 1.796154644853D+01 Symmetry B2G KE= 1.796154644853D+01 Symmetry B3G KE= 1.796154644853D+01 Symmetry AU KE= 2.702782670687D+01 Symmetry B1U KE= 1.816936118029D+02 Symmetry B2U KE= 1.816936118029D+02 Symmetry B3U KE= 1.816936118029D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (T1U)--O -53.338455 11.394088 2 (T1U)--O -53.338455 11.394088 3 (T1U)--O -53.338455 11.394088 4 (T2U)--O -52.800745 11.137179 5 (T2U)--O -52.800745 11.137179 6 (T2U)--O -52.800745 11.137179 7 (A2U)--O -52.548429 11.014549 8 (A1G)--O -45.770957 1.380427 9 (A1G)--O -25.185957 37.031858 10 (T1U)--O -25.185850 37.040285 11 (T1U)--O -25.185850 37.040285 12 (T1U)--O -25.185850 37.040285 13 (EG)--O -25.185832 37.040888 14 (EG)--O -25.185832 37.040888 15 (T1U)--O -23.128065 1.279927 16 (T1U)--O -23.128065 1.279927 17 (T1U)--O -23.128065 1.279927 18 (A1G)--O -21.113068 1.746551 19 (EG)--O -16.928475 1.807082 20 (EG)--O -16.928475 1.807082 21 (T2G)--O -16.331434 1.686275 22 (T2G)--O -16.331434 1.686275 23 (T2G)--O -16.331434 1.686275 24 (T1U)--O -13.637175 3.103769 25 (T1U)--O -13.637175 3.103769 26 (T1U)--O -13.637175 3.103769 27 (T2U)--O -12.705967 2.706720 28 (T2U)--O -12.705967 2.706720 29 (T2U)--O -12.705967 2.706720 30 (A2U)--O -12.165711 2.499364 31 (A1G)--O -4.954916 0.666358 32 (T1U)--O -4.132452 1.198555 33 (T1U)--O -4.132452 1.198555 34 (T1U)--O -4.132452 1.198555 35 (EG)--O -3.758422 2.397201 36 (EG)--O -3.758422 2.397201 37 (T1U)--O -3.097721 2.743475 38 (T1U)--O -3.097721 2.743475 39 (T1U)--O -3.097721 2.743475 40 (T2G)--O -2.911724 0.712888 41 (T2G)--O -2.911724 0.712888 42 (T2G)--O -2.911724 0.712888 43 (A1G)--O -2.885894 5.165408 44 (EG)--O -2.210228 3.120071 45 (EG)--O -2.210228 3.120071 46 (T1G)--O -1.793113 2.810109 47 (T1G)--O -1.793113 2.810109 48 (T1G)--O -1.793113 2.810109 49 (T2U)--O -1.787730 2.714790 50 (T2U)--O -1.787730 2.714790 51 (T2U)--O -1.787730 2.714790 52 (T1U)--O -1.716470 3.397949 53 (T1U)--O -1.716470 3.397949 54 (T1U)--O -1.716470 3.397949 55 (T2G)--O -1.537088 3.771501 56 (T2G)--O -1.537088 3.771501 57 (T2G)--O -1.537088 3.771501 58 (T1U)--O -1.290248 3.781263 59 (T1U)--O -1.290248 3.781263 60 (T1U)--O -1.290248 3.781263 61 (A1G)--O -1.275809 3.616036 62 (EG)--O -1.261218 3.792435 63 (EG)--O -1.261218 3.792435 64 (T1U)--O -0.872010 5.492429 65 (T1U)--O -0.872010 5.492429 66 (T1U)--O -0.872010 5.492429 67 (T2U)--O -0.459776 4.035813 68 (T2U)--O -0.459776 4.035813 69 (T2U)--O -0.459776 4.035813 70 (T1U)--O -0.393492 0.820565 71 (T1U)--O -0.393492 0.820565 72 (T1U)--O -0.393492 0.820565 73 (A1G)--O -0.381090 2.018393 74 (EG)--V -0.289021 3.909691 75 (EG)--V -0.289021 3.909691 76 (T1G)--V -0.264748 4.139239 77 (T1G)--V -0.264748 4.139239 78 (T1G)--V -0.264748 4.139239 79 (T1U)--V -0.010640 3.160880 80 (T1U)--V -0.010640 3.160880 81 (T1U)--V -0.010640 3.160880 82 (T2G)--V 0.030000 3.225688 83 (T2G)--V 0.030000 3.225688 84 (T2G)--V 0.030000 3.225688 85 (A1G)--V 0.624048 5.395778 86 (EG)--V 0.659871 4.880318 87 (EG)--V 0.659871 4.880318 88 (T1U)--V 0.781120 4.640157 89 (T1U)--V 0.781120 4.640157 90 (T1U)--V 0.781120 4.640157 Total kinetic energy from orbitals= 9.218740723595D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 806 LenP2D= 4665. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 -17.252768719 3 9 0.000000000 -17.252768717 0.000000000 4 9 17.252768717 0.000000000 0.000000000 5 9 -17.252768717 0.000000000 0.000000000 6 9 0.000000000 17.252768717 0.000000000 7 9 0.000000000 0.000000000 17.252768719 ------------------------------------------------------------------- Cartesian Forces: Max 17.252768719 RMS 9.221992788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 17.252768719 RMS 7.470667997 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 could not converge Lambda in 999 iterations. Linear search not attempted -- first point. Steepest descent instead of Quadratic search. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.014 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 1.16D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74166 -17.25277 0.00000 -0.12247 -0.12247 3.61918 R2 3.74166 -17.25277 0.00000 -0.12247 -0.12247 3.61918 R3 3.74166 -17.25277 0.00000 -0.12247 -0.12247 3.61918 R4 3.74166 -17.25277 0.00000 -0.12247 -0.12247 3.61918 R5 3.74166 -17.25277 0.00000 -0.12247 -0.12247 3.61918 R6 3.74166 -17.25277 0.00000 -0.12247 -0.12247 3.61918 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 ******** 0.000450 NO RMS Force 7.470668 0.000300 NO Maximum Displacement 0.122474 0.001800 NO RMS Displacement 0.053033 0.001200 NO Predicted change in Energy=-1.266871D+01 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 1.915189 3 9 0 0.000000 1.915189 0.000000 4 9 0 -1.915189 0.000000 0.000000 5 9 0 1.915189 0.000000 0.000000 6 9 0 0.000000 -1.915189 0.000000 7 9 0 0.000000 0.000000 -1.915189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 1.915189 0.000000 3 F 1.915189 2.708487 0.000000 4 F 1.915189 2.708487 2.708487 0.000000 5 F 1.915189 2.708487 2.708487 3.830379 0.000000 6 F 1.915189 2.708487 3.830379 2.708487 2.708487 7 F 1.915189 3.830379 2.708487 2.708487 2.708487 6 7 6 F 0.000000 7 F 2.708487 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 1.915189 3 9 0 0.000000 1.915189 0.000000 4 9 0 -1.915189 0.000000 0.000000 5 9 0 1.915189 0.000000 0.000000 6 9 0 0.000000 -1.915189 0.000000 7 9 0 0.000000 0.000000 -1.915189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8130789 1.8130789 1.8130789 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 73 alpha electrons 73 beta electrons nuclear repulsion energy 1596.1633834898 Hartrees. Warning! U atom 1 has 92 valence electrons but only 36 basis functions. This is less than a minimal basis set! 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= 4689. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 90 RedAO= T EigKep= 4.96D-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 (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T1G) (T1G) (T1G) (?A) (?A) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) Virtual (A1G) (EG) (EG) (EG) (EG) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T1U) (T1U) (T1U) (T1U) (T1U) (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=10472989. 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. SCF Done: E(RB3LYP) = -3384.92155707 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 4.6404 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 806 LenP2D= 4689. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 -19.639731492 3 9 0.000000000 -19.639731492 0.000000000 4 9 19.639731492 0.000000000 0.000000000 5 9 -19.639731492 0.000000000 0.000000000 6 9 0.000000000 19.639731492 0.000000000 7 9 0.000000000 0.000000000 19.639731492 ------------------------------------------------------------------- Cartesian Forces: Max 19.639731492 RMS 10.497878059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 19.639731492 RMS 8.504253198 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= -1.36D+01 DEPred=-1.27D+01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -19.48947 0.07780 0.08487 0.08487 0.09380 Eigenvalues --- 0.10138 0.12615 0.12615 0.19389 0.20546 Eigenvalues --- 0.20955 0.20955 0.20955 0.20955 0.20955 RFO step: Lambda=-5.88290924D+01 EMin=-1.94894694D+01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.08660254 RMS(Int)= 0.00258799 Iteration 2 RMS(Cart)= 0.00258799 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.86D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61918 -19.63973 0.00000 -0.20598 -0.20598 3.41321 R2 3.61918 -19.63973 0.00000 -0.20598 -0.20598 3.41321 R3 3.61918 -19.63973 0.00000 -0.20598 -0.20598 3.41321 R4 3.61918 -19.63973 0.00000 -0.20598 -0.20598 3.41321 R5 3.61918 -19.63973 0.00000 -0.20598 -0.20598 3.41321 R6 3.61918 -19.63973 0.00000 -0.20598 -0.20598 3.41321 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 ******** 0.000450 NO RMS Force 8.504253 0.000300 NO Maximum Displacement 0.205977 0.001800 NO RMS Displacement 0.089191 0.001200 NO Predicted change in Energy=-2.675257D+01 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 1.806191 3 9 0 0.000000 1.806191 0.000000 4 9 0 -1.806191 0.000000 0.000000 5 9 0 1.806191 0.000000 0.000000 6 9 0 0.000000 -1.806191 0.000000 7 9 0 0.000000 0.000000 -1.806191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 1.806191 0.000000 3 F 1.806191 2.554340 0.000000 4 F 1.806191 2.554340 2.554340 0.000000 5 F 1.806191 2.554340 2.554340 3.612382 0.000000 6 F 1.806191 2.554340 3.612382 2.554340 2.554340 7 F 1.806191 3.612382 2.554340 2.554340 2.554340 6 7 6 F 0.000000 7 F 2.554340 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 1.806191 3 9 0 0.000000 1.806191 0.000000 4 9 0 -1.806191 0.000000 0.000000 5 9 0 1.806191 0.000000 0.000000 6 9 0 0.000000 -1.806191 0.000000 7 9 0 0.000000 0.000000 -1.806191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0385093 2.0385093 2.0385093 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 73 alpha electrons 73 beta electrons nuclear repulsion energy 1692.4870267633 Hartrees. Warning! U atom 1 has 92 valence electrons but only 36 basis functions. This is less than a minimal basis set! 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= 818 LenP2D= 4803. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 90 RedAO= T EigKep= 4.51D-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 (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (?A) (?A) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (EG) (EG) (EG) (EG) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T1U) (T1U) (T1U) (T1U) (T1U) (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=10474081. 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. SCF Done: E(RB3LYP) = -3411.37731057 A.U. after 10 cycles NFock= 10 Conv=0.13D-09 -V/T= 4.6067 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 818 LenP2D= 4803. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 -22.969636089 3 9 0.000000000 -22.969636089 0.000000000 4 9 22.969636089 0.000000000 0.000000000 5 9 -22.969636089 0.000000000 0.000000000 6 9 0.000000000 22.969636089 0.000000000 7 9 0.000000000 0.000000000 22.969636089 ------------------------------------------------------------------- Cartesian Forces: Max 22.969636089 RMS 12.277786935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 22.969636089 RMS 9.946144184 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.65D+01 DEPred=-2.68D+01 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.89D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -16.16641 0.07780 0.08487 0.08487 0.09380 Eigenvalues --- 0.10138 0.12615 0.12615 0.19389 0.20546 Eigenvalues --- 0.20955 0.20955 0.20955 0.20955 0.20955 RFO step: Lambda=-6.49247697D+01 EMin=-1.61664128D+01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.08660254 RMS(Int)= 0.06339746 Iteration 2 RMS(Cart)= 0.06339746 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.39D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41321 -22.96964 0.00000 -0.34641 -0.34641 3.06680 R2 3.41321 -22.96964 0.00000 -0.34641 -0.34641 3.06680 R3 3.41321 -22.96964 0.00000 -0.34641 -0.34641 3.06680 R4 3.41321 -22.96964 0.00000 -0.34641 -0.34641 3.06680 R5 3.41321 -22.96964 0.00000 -0.34641 -0.34641 3.06680 R6 3.41321 -22.96964 0.00000 -0.34641 -0.34641 3.06680 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 ******** 0.000450 NO RMS Force 9.946144 0.000300 NO Maximum Displacement 0.346410 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-5.356140D+01 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 1.622879 3 9 0 0.000000 1.622879 0.000000 4 9 0 -1.622879 0.000000 0.000000 5 9 0 1.622879 0.000000 0.000000 6 9 0 0.000000 -1.622879 0.000000 7 9 0 0.000000 0.000000 -1.622879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 1.622879 0.000000 3 F 1.622879 2.295097 0.000000 4 F 1.622879 2.295097 2.295097 0.000000 5 F 1.622879 2.295097 2.295097 3.245757 0.000000 6 F 1.622879 2.295097 3.245757 2.295097 2.295097 7 F 1.622879 3.245757 2.295097 2.295097 2.295097 6 7 6 F 0.000000 7 F 2.295097 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 1.622879 3 9 0 0.000000 1.622879 0.000000 4 9 0 -1.622879 0.000000 0.000000 5 9 0 1.622879 0.000000 0.000000 6 9 0 0.000000 -1.622879 0.000000 7 9 0 0.000000 0.000000 -1.622879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5250382 2.5250382 2.5250382 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 73 alpha electrons 73 beta electrons nuclear repulsion energy 1883.6619962236 Hartrees. Warning! U atom 1 has 92 valence electrons but only 36 basis functions. This is less than a minimal basis set! 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= 818 LenP2D= 4944. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 90 RedAO= T EigKep= 3.85D-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 (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1U) (T1U) (T1U) Virtual (EG) (EG) (A1G) (EG) (EG) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T1U) (T1U) (T1U) (T1U) (T1U) (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=10475419. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -3462.30247805 A.U. after 11 cycles NFock= 11 Conv=0.88D-10 -V/T= 4.5408 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 818 LenP2D= 4944. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 -25.488120026 3 9 0.000000000 -25.488120026 0.000000000 4 9 25.488120026 0.000000000 0.000000000 5 9 -25.488120026 0.000000000 0.000000000 6 9 0.000000000 25.488120026 0.000000000 7 9 0.000000000 0.000000000 25.488120026 ------------------------------------------------------------------- Cartesian Forces: Max 25.488120026 RMS 13.623973224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 25.488120026 RMS 11.036679719 Search for a local minimum. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.09D+01 DEPred=-5.36D+01 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 9.51D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -7.27024 0.07780 0.08487 0.08487 0.09380 Eigenvalues --- 0.10138 0.12615 0.12615 0.19389 0.20546 Eigenvalues --- 0.20955 0.20955 0.20955 0.20955 0.20955 RFO could not converge Lambda in 999 iterations. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Maximum step size ( 1.427) exceeded in Quadratic search. -- Step size scaled by 0.046 Iteration 1 RMS(Cart)= 0.08660254 RMS(Int)= 0.16566638 Iteration 2 RMS(Cart)= 0.08660254 RMS(Int)= 0.07906384 Iteration 3 RMS(Cart)= 0.07906384 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.57D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06680 -25.48812 0.00000 -0.58259 -0.58259 2.48421 R2 3.06680 -25.48812 0.00000 -0.58259 -0.58259 2.48421 R3 3.06680 -25.48812 0.00000 -0.58259 -0.58259 2.48421 R4 3.06680 -25.48812 0.00000 -0.58259 -0.58259 2.48421 R5 3.06680 -25.48812 0.00000 -0.58259 -0.58259 2.48421 R6 3.06680 -25.48812 0.00000 -0.58259 -0.58259 2.48421 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 ******** 0.000450 NO RMS Force ******** 0.000300 NO Maximum Displacement 0.582590 0.001800 NO RMS Displacement 0.252269 0.001200 NO Predicted change in Energy=-9.649756D+01 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 1.314585 3 9 0 0.000000 1.314585 0.000000 4 9 0 -1.314585 0.000000 0.000000 5 9 0 1.314585 0.000000 0.000000 6 9 0 0.000000 -1.314585 0.000000 7 9 0 0.000000 0.000000 -1.314585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 1.314585 0.000000 3 F 1.314585 1.859104 0.000000 4 F 1.314585 1.859104 1.859104 0.000000 5 F 1.314585 1.859104 1.859104 2.629171 0.000000 6 F 1.314585 1.859104 2.629171 1.859104 1.859104 7 F 1.314585 2.629171 1.859104 1.859104 1.859104 6 7 6 F 0.000000 7 F 1.859104 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 1.314585 3 9 0 0.000000 1.314585 0.000000 4 9 0 -1.314585 0.000000 0.000000 5 9 0 1.314585 0.000000 0.000000 6 9 0 0.000000 -1.314585 0.000000 7 9 0 0.000000 0.000000 -1.314585 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8482435 3.8482435 3.8482435 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 73 alpha electrons 73 beta electrons nuclear repulsion energy 2325.4139151859 Hartrees. Warning! U atom 1 has 92 valence electrons but only 36 basis functions. This is less than a minimal basis set! 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= 821 LenP2D= 5157. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 90 RedAO= T EigKep= 2.76D-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 (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) Virtual (EG) (EG) (A1G) (EG) (EG) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T1U) (T1U) (T1U) (T1U) (T1U) (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=10478887. 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. SCF Done: E(RB3LYP) = -3553.85353552 A.U. after 10 cycles NFock= 10 Conv=0.19D-09 -V/T= 4.3695 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 821 LenP2D= 5157. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 -25.417025663 3 9 0.000000000 -25.417025663 0.000000000 4 9 25.417025663 0.000000000 0.000000000 5 9 -25.417025663 0.000000000 0.000000000 6 9 0.000000000 25.417025663 0.000000000 7 9 0.000000000 0.000000000 25.417025663 ------------------------------------------------------------------- Cartesian Forces: Max 25.417025663 RMS 13.585971689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 25.417025663 RMS 11.005894957 Search for a local minimum. Step number 5 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 4 5 DE= -9.16D+01 DEPred=-9.65D+01 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.43D+00 DXNew= 2.4000D+00 4.2811D+00 Trust test= 9.49D-01 RLast= 1.43D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07780 0.08487 0.08487 0.09380 0.10138 Eigenvalues --- 0.12203 0.12615 0.12615 0.19389 0.20546 Eigenvalues --- 0.20955 0.20955 0.20955 0.20955 0.20955 RFO could not converge Lambda in 999 iterations. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Maximum step size ( 2.400) exceeded in Quadratic search. -- Step size scaled by 0.077 Iteration 1 RMS(Cart)= 0.08660254 RMS(Int)= 0.33766153 Iteration 2 RMS(Cart)= 0.08660254 RMS(Int)= 0.25105899 Iteration 3 RMS(Cart)= 0.08660254 RMS(Int)= 0.16445645 Iteration 4 RMS(Cart)= 0.08660254 RMS(Int)= 0.07785391 Iteration 5 RMS(Cart)= 0.07785391 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.01D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48421 -25.41703 0.00000 -0.97980 -0.97980 1.50441 R2 2.48421 -25.41703 0.00000 -0.97980 -0.97980 1.50441 R3 2.48421 -25.41703 0.00000 -0.97980 -0.97980 1.50441 R4 2.48421 -25.41703 0.00000 -0.97980 -0.97980 1.50441 R5 2.48421 -25.41703 0.00000 -0.97980 -0.97980 1.50441 R6 2.48421 -25.41703 0.00000 -0.97980 -0.97980 1.50441 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 ******** 0.000450 NO RMS Force ******** 0.000300 NO Maximum Displacement 0.979796 0.001800 NO RMS Displacement 0.424264 0.001200 NO Predicted change in Energy=-1.490695D+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 0.796100 3 9 0 0.000000 0.796100 0.000000 4 9 0 -0.796100 0.000000 0.000000 5 9 0 0.796100 0.000000 0.000000 6 9 0 0.000000 -0.796100 0.000000 7 9 0 0.000000 0.000000 -0.796100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 0.796100 0.000000 3 F 0.796100 1.125855 0.000000 4 F 0.796100 1.125855 1.125855 0.000000 5 F 0.796100 1.125855 1.125855 1.592199 0.000000 6 F 0.796100 1.125855 1.592199 1.125855 1.125855 7 F 0.796100 1.592199 1.125855 1.125855 1.125855 6 7 6 F 0.000000 7 F 1.125855 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 0.796100 3 9 0 0.000000 0.796100 0.000000 4 9 0 -0.796100 0.000000 0.000000 5 9 0 0.796100 0.000000 0.000000 6 9 0 0.000000 -0.796100 0.000000 7 9 0 0.000000 0.000000 -0.796100 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4931338 10.4931338 10.4931338 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 73 alpha electrons 73 beta electrons nuclear repulsion energy 3839.9149306290 Hartrees. Warning! U atom 1 has 92 valence electrons but only 36 basis functions. This is less than a minimal basis set! 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= 821 LenP2D= 5772. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 90 RedAO= T EigKep= 8.04D-04 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 (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) Virtual (EG) (EG) (A1G) (EG) (EG) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T1U) (T1U) (T1U) (T1U) (T1U) (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=10486360. 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) = -3778.22882283 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 4.0719 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 821 LenP2D= 5772. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 -3.928056425 3 9 0.000000000 -3.928056430 0.000000002 4 9 3.928056429 0.000000000 -0.000000001 5 9 -3.928056429 0.000000000 -0.000000001 6 9 0.000000000 3.928056430 0.000000001 7 9 -0.000000001 -0.000000001 3.928056424 ------------------------------------------------------------------- Cartesian Forces: Max 3.928056430 RMS 2.099634478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 3.928056430 RMS 1.700898327 Search for a local minimum. Step number 6 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 5 6 DE= -2.24D+02 DEPred=-1.49D+02 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.40D+00 DXNew= 4.0363D+00 7.2000D+00 Trust test= 1.51D+00 RLast= 2.40D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 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 21.93209 RFO step: Lambda= 0.00000000D+00 EMin= 7.78004210D-02 Quartic linear search produced a step of 0.02369. Iteration 1 RMS(Cart)= 0.01005173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.98D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.50441 -3.92806 -0.02321 0.00000 -0.02321 1.48120 R2 1.50441 -3.92806 -0.02321 0.00000 -0.02321 1.48120 R3 1.50441 -3.92806 -0.02321 0.00000 -0.02321 1.48120 R4 1.50441 -3.92806 -0.02321 0.00000 -0.02321 1.48120 R5 1.50441 -3.92806 -0.02321 0.00000 -0.02321 1.48120 R6 1.50441 -3.92806 -0.02321 0.00000 -0.02321 1.48120 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 3.928056 0.000450 NO RMS Force 1.700898 0.000300 NO Maximum Displacement 0.023213 0.001800 NO RMS Displacement 0.010052 0.001200 NO Predicted change in Energy=-5.116476D-01 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 0.783816 3 9 0 0.000000 0.783816 0.000000 4 9 0 -0.783816 0.000000 0.000000 5 9 0 0.783816 0.000000 0.000000 6 9 0 0.000000 -0.783816 0.000000 7 9 0 0.000000 0.000000 -0.783816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 0.783816 0.000000 3 F 0.783816 1.108483 0.000000 4 F 0.783816 1.108483 1.108483 0.000000 5 F 0.783816 1.108483 1.108483 1.567631 0.000000 6 F 0.783816 1.108483 1.567631 1.108483 1.108483 7 F 0.783816 1.567631 1.108483 1.108483 1.108483 6 7 6 F 0.000000 7 F 1.108483 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 0.783816 3 9 0 0.000000 0.783816 0.000000 4 9 0 -0.783816 0.000000 0.000000 5 9 0 0.783816 0.000000 0.000000 6 9 0 0.000000 -0.783816 0.000000 7 9 0 0.000000 0.000000 -0.783816 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8246100 10.8246100 10.8246100 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 73 alpha electrons 73 beta electrons nuclear repulsion energy 3900.0944669417 Hartrees. Warning! U atom 1 has 92 valence electrons but only 36 basis functions. This is less than a minimal basis set! 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= 821 LenP2D= 5820. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 90 RedAO= T EigKep= 7.13D-04 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 (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2U) (T2U) (T2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T1G) (T1G) (T1G) Virtual (A1G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (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=10486780. 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) = -3778.27815842 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 4.0618 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 821 LenP2D= 5820. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 0.000000001 2 9 0.000000000 0.000000000 2.986086003 3 9 0.000000000 2.986086005 0.000000000 4 9 -2.986086002 0.000000000 0.000000000 5 9 2.986086001 0.000000001 -0.000000002 6 9 -0.000000001 -2.986086006 0.000000000 7 9 0.000000002 0.000000000 -2.986086001 ------------------------------------------------------------------- Cartesian Forces: Max 2.986086006 RMS 1.596130107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.986086006 RMS 1.293013168 Search for a local minimum. Step number 7 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 6 7 DE= -4.93D-02 DEPred=-5.12D-01 R= 9.64D-02 Trust test= 9.64D-02 RLast= 5.69D-02 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 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 297.85047 RFO step: Lambda= 0.00000000D+00 EMin= 7.78004210D-02 Quartic linear search produced a step of -0.45699. Iteration 1 RMS(Cart)= 0.00459353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.48120 2.98609 0.01061 0.00000 0.01061 1.49181 R2 1.48120 2.98609 0.01061 0.00000 0.01061 1.49181 R3 1.48120 2.98609 0.01061 0.00000 0.01061 1.49181 R4 1.48120 2.98609 0.01061 0.00000 0.01061 1.49181 R5 1.48120 2.98609 0.01061 0.00000 0.01061 1.49181 R6 1.48120 2.98609 0.01061 0.00000 0.01061 1.49181 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 2.986086 0.000450 NO RMS Force 1.293013 0.000300 NO Maximum Displacement 0.010608 0.001800 NO RMS Displacement 0.004594 0.001200 NO Predicted change in Energy=-8.950703D-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 0.789429 3 9 0 0.000000 0.789429 0.000000 4 9 0 -0.789429 0.000000 0.000000 5 9 0 0.789429 0.000000 0.000000 6 9 0 0.000000 -0.789429 0.000000 7 9 0 0.000000 0.000000 -0.789429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 0.789429 0.000000 3 F 0.789429 1.116422 0.000000 4 F 0.789429 1.116422 1.116422 0.000000 5 F 0.789429 1.116422 1.116422 1.578859 0.000000 6 F 0.789429 1.116422 1.578859 1.116422 1.116422 7 F 0.789429 1.578859 1.116422 1.116422 1.116422 6 7 6 F 0.000000 7 F 1.116422 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 0.789429 3 9 0 0.000000 0.789429 0.000000 4 9 0 -0.789429 0.000000 0.000000 5 9 0 0.789429 0.000000 0.000000 6 9 0 0.000000 -0.789429 0.000000 7 9 0 0.000000 0.000000 -0.789429 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6712085 10.6712085 10.6712085 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 73 alpha electrons 73 beta electrons nuclear repulsion energy 3872.3606600269 Hartrees. Warning! U atom 1 has 92 valence electrons but only 36 basis functions. This is less than a minimal basis set! 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= 821 LenP2D= 5796. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 90 RedAO= T EigKep= 7.53D-04 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 (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) Virtual (A1G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) Keep R1 ints in memory in symmetry-blocked form, NReq=10486780. 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) = -3778.37466216 A.U. after 9 cycles NFock= 9 Conv=0.46D-09 -V/T= 4.0667 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 821 LenP2D= 5796. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 -0.000000001 -0.000200718 3 9 0.000000000 -0.000200712 0.000000000 4 9 0.000200718 0.000000001 0.000000001 5 9 -0.000200720 0.000000001 0.000000001 6 9 0.000000001 0.000200710 0.000000001 7 9 0.000000001 0.000000000 0.000200715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200720 RMS 0.000107287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200720 RMS 0.000086912 Search for a local minimum. Step number 8 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 6 7 8 DE= -9.65D-02 DEPred=-8.95D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 2.5227D+00 7.7955D-02 Trust test= 1.08D+00 RLast= 2.60D-02 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 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 281.50429 RFO step: Lambda= 0.00000000D+00 EMin= 7.78004210D-02 Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.95D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.49181 -0.00020 0.00000 0.00000 0.00000 1.49180 R2 1.49181 -0.00020 0.00000 0.00000 0.00000 1.49180 R3 1.49181 -0.00020 0.00000 0.00000 0.00000 1.49180 R4 1.49181 -0.00020 0.00000 0.00000 0.00000 1.49180 R5 1.49181 -0.00020 0.00000 0.00000 0.00000 1.49180 R6 1.49181 -0.00020 0.00000 0.00000 0.00000 1.49180 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 0.000201 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.290017D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7894 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.7894 -DE/DX = -0.0002 ! ! R3 R(1,4) 0.7894 -DE/DX = -0.0002 ! ! R4 R(1,5) 0.7894 -DE/DX = -0.0002 ! ! R5 R(1,6) 0.7894 -DE/DX = -0.0002 ! ! R6 R(1,7) 0.7894 -DE/DX = -0.0002 ! ! 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 0.789429 3 9 0 0.000000 0.789429 0.000000 4 9 0 -0.789429 0.000000 0.000000 5 9 0 0.789429 0.000000 0.000000 6 9 0 0.000000 -0.789429 0.000000 7 9 0 0.000000 0.000000 -0.789429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 0.789429 0.000000 3 F 0.789429 1.116422 0.000000 4 F 0.789429 1.116422 1.116422 0.000000 5 F 0.789429 1.116422 1.116422 1.578859 0.000000 6 F 0.789429 1.116422 1.578859 1.116422 1.116422 7 F 0.789429 1.578859 1.116422 1.116422 1.116422 6 7 6 F 0.000000 7 F 1.116422 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 0.789429 3 9 0 0.000000 0.789429 0.000000 4 9 0 -0.789429 0.000000 0.000000 5 9 0 0.789429 0.000000 0.000000 6 9 0 0.000000 -0.789429 0.000000 7 9 0 0.000000 0.000000 -0.789429 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6712085 10.6712085 10.6712085 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T1G) (T1G) (T1G) Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -131.84519 -60.69772 -60.69772 -60.69772 -49.68207 Alpha occ. eigenvalues -- -49.68207 -49.68207 -48.00115 -48.00115 -48.00115 Alpha occ. eigenvalues -- -46.11134 -39.78378 -39.78378 -39.56594 -39.15168 Alpha occ. eigenvalues -- -39.15168 -39.15168 -28.54491 -28.41820 -28.41820 Alpha occ. eigenvalues -- -19.23945 -19.23945 -19.23945 -16.99038 -16.99038 Alpha occ. eigenvalues -- -16.99038 -12.81471 -12.81471 -12.81471 -12.74270 Alpha occ. eigenvalues -- -12.74270 -12.74270 -12.43526 -12.43526 -12.43526 Alpha occ. eigenvalues -- -9.78193 -9.00506 -9.00506 -9.00506 -8.64695 Alpha occ. eigenvalues -- -8.64695 -8.34907 -8.34907 -8.34907 -8.15950 Alpha occ. eigenvalues -- -8.15950 -8.15950 -7.96183 -7.38755 -7.08011 Alpha occ. eigenvalues -- -7.08011 -7.08011 -5.54932 -5.54932 -2.09312 Alpha occ. eigenvalues -- -2.09312 -2.09312 -1.86571 -1.83445 -1.83445 Alpha occ. eigenvalues -- -1.83445 -1.34419 -1.34419 -0.95410 -0.95410 Alpha occ. eigenvalues -- -0.95410 -0.94874 -0.94874 -0.94874 -0.68112 Alpha occ. eigenvalues -- -0.49817 -0.49817 -0.49817 Alpha virt. eigenvalues -- -0.16863 -0.16863 -0.16863 -0.09227 -0.02380 Alpha virt. eigenvalues -- -0.02380 -0.02380 0.09072 0.09072 0.09072 Alpha virt. eigenvalues -- 0.14622 0.14622 0.29435 0.29435 0.29435 Alpha virt. eigenvalues -- 0.42707 0.42707 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -131.84519 -60.69772 -60.69772 -60.69772 -49.68207 1 1 U 1S -0.24930 0.00000 0.00000 0.00000 0.00000 2 2S 3.58041 0.00000 0.00000 0.00000 0.00000 3 3S -0.09977 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 -0.78132 0.00000 0.00000 -0.55008 5 4PY 0.00000 0.00000 -0.78132 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 -0.78132 0.00000 7 5PX 0.00000 7.56374 0.00000 0.00000 1.56799 8 5PY 0.00000 0.00000 7.56374 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 7.56374 0.00000 10 6PX 0.00000 0.08962 0.00000 0.00000 0.09489 11 6PY 0.00000 0.00000 0.08962 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.08962 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9F 0 0.00000 0.00000 0.00000 0.34034 0.00000 24 9F+1 0.00000 -0.20842 0.00000 0.00000 0.73368 25 9F-1 0.00000 0.00000 -0.20842 0.00000 0.00000 26 9F+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 9F-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 9F+3 0.00000 0.26907 0.00000 0.00000 -0.94717 29 9F-3 0.00000 0.00000 -0.26907 0.00000 0.00000 30 10F 0 0.00000 0.00000 0.00000 1.98720 0.00000 31 10F+1 0.00000 -1.21690 0.00000 0.00000 -0.68011 32 10F-1 0.00000 0.00000 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0.00000 74 2S -0.20467 0.00000 1.92517 0.00000 0.00000 75 3S -0.41134 0.00000 5.62352 0.00000 0.00000 76 4PX 0.00000 0.06782 0.00000 0.00000 0.00326 77 4PY -0.11155 0.00000 0.67766 0.00000 0.00000 78 4PZ 0.00000 0.00000 0.00000 0.06782 0.00000 79 5PX 0.00000 0.37338 0.00000 0.00000 0.47153 80 5PY -0.37184 0.00000 1.08777 0.00000 0.00000 81 5PZ 0.00000 0.00000 0.00000 0.37338 0.00000 82 7 F 1S -0.02910 0.00000 0.00000 0.23216 0.00000 83 2S -0.20467 0.00000 0.00000 1.92517 0.00000 84 3S -0.41134 0.00000 0.00000 5.62352 0.00000 85 4PX 0.00000 0.06782 0.00000 0.00000 0.00326 86 4PY 0.00000 0.00000 0.06782 0.00000 0.00000 87 4PZ -0.11155 0.00000 0.00000 0.67766 0.00000 88 5PX 0.00000 0.37338 0.00000 0.00000 0.47153 89 5PY 0.00000 0.00000 0.37338 0.00000 0.00000 90 5PZ -0.37184 0.00000 0.00000 1.08777 0.00000 6 7 8 9 10 (T1U)--O (T1U)--O (T2U)--O (T2U)--O (T2U)--O Eigenvalues -- -49.68207 -49.68207 -48.00115 -48.00115 -48.00115 1 1 U 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.55008 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.55008 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -1.56799 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 -1.56799 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY -0.09489 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 -0.09489 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9F 0 0.00000 1.19809 0.00000 0.00000 0.00000 24 9F+1 0.00000 0.00000 0.00000 0.00000 0.91758 25 9F-1 -0.73368 0.00000 0.00000 0.91758 0.00000 26 9F+2 0.00000 0.00000 1.16066 0.00000 0.00000 27 9F-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 9F+3 0.00000 0.00000 0.00000 0.00000 0.71076 29 9F-3 -0.94717 0.00000 0.00000 -0.71076 0.00000 30 10F 0 0.00000 -1.11062 0.00000 0.00000 0.00000 31 10F+1 0.00000 0.00000 0.00000 0.00000 -0.37538 32 10F-1 0.68011 0.00000 0.00000 -0.37538 0.00000 33 10F+2 0.00000 0.00000 -0.47483 0.00000 0.00000 34 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 35 10F+3 0.00000 0.00000 0.00000 0.00000 -0.29077 36 10F-3 0.87802 0.00000 0.00000 0.29077 0.00000 37 2 F 1S 0.00000 0.03413 0.00000 0.00000 0.00000 38 2S 0.00000 0.34544 0.00000 0.00000 0.00000 39 3S 0.00000 2.10496 0.00000 0.00000 0.00000 40 4PX 0.00000 0.00000 0.00000 0.00000 -0.03163 41 4PY -0.00326 0.00000 0.00000 -0.03163 0.00000 42 4PZ 0.00000 0.01102 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 5.89981 60 4PZ 0.00000 0.00000 0.00000 0.00000 5.89981 61 5PX 0.00000 0.00000 2.63858 0.00000 0.00000 62 5PY 0.00000 0.00000 0.00000 1.38251 0.00000 63 5PZ 0.00000 0.00000 0.00000 0.00000 1.38251 64 5 F 1S -0.00007 -0.01392 0.00002 0.00000 0.00000 65 2S -0.05943 0.57361 0.02642 0.00000 0.00000 66 3S 0.57361 87.84495 1.47587 0.00000 0.00000 67 4PX 0.02642 1.47587 0.02485 0.00000 0.00000 68 4PY 0.00000 0.00000 0.00000 0.00976 0.00000 69 4PZ 0.00000 0.00000 0.00000 0.00000 0.00976 70 5PX 1.88510 59.68723 0.84271 0.00000 0.00000 71 5PY 0.00000 0.00000 0.00000 0.16385 0.00000 72 5PZ 0.00000 0.00000 0.00000 0.00000 0.16385 73 6 F 1S -0.00025 -0.06777 -0.00006 -0.00476 0.00000 74 2S 0.02195 -4.46744 0.03829 -0.26927 0.00000 75 3S -4.46744-132.86999 -1.49171 -0.60940 0.00000 76 4PX -0.26927 -0.60940 0.00799 0.08206 0.00000 77 4PY 0.03829 -1.49171 -0.02699 0.00799 0.00000 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00569 79 5PX -1.18539 -11.57616 -0.00246 0.48039 0.00000 80 5PY -1.61050 -40.23228 -0.58362 -0.00071 0.00000 81 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00052 82 7 F 1S -0.00025 -0.06777 -0.00006 0.00000 -0.00476 83 2S 0.02195 -4.46744 0.03829 0.00000 -0.26927 84 3S -4.46744-132.86999 -1.49171 0.00000 -0.60940 85 4PX -0.26927 -0.60940 0.00799 0.00000 0.08206 86 4PY 0.00000 0.00000 0.00000 0.00569 0.00000 87 4PZ 0.03829 -1.49171 -0.02699 0.00000 0.00799 88 5PX -1.18539 -11.57616 -0.00246 0.00000 0.48039 89 5PY 0.00000 0.00000 0.00000 -0.00052 0.00000 90 5PZ -1.61050 -40.23228 -0.58362 0.00000 -0.00071 61 62 63 64 65 61 5PX 65.96281 62 5PY 0.00000 39.09109 63 5PZ 0.00000 0.00000 39.09109 64 5 F 1S 0.00971 0.00000 0.00000 2.50778 65 2S 1.88510 0.00000 0.00000 0.48214 30.44631 66 3S 59.68723 0.00000 0.00000 1.66880 47.97932 67 4PX 0.84271 0.00000 0.00000 0.00000 0.00000 68 4PY 0.00000 0.16385 0.00000 0.00000 0.00000 69 4PZ 0.00000 0.00000 0.16385 0.00000 0.00000 70 5PX 19.51364 0.00000 0.00000 0.00000 0.00000 71 5PY 0.00000 -2.39417 0.00000 0.00000 0.00000 72 5PZ 0.00000 0.00000 -2.39417 0.00000 0.00000 73 6 F 1S -0.03690 -0.05988 0.00000 0.00000 -0.00025 74 2S -1.61050 -1.18539 0.00000 -0.00025 0.02195 75 3S -40.23228 -11.57616 0.00000 -0.06777 -4.46744 76 4PX -0.00071 0.48039 0.00000 -0.00476 -0.26927 77 4PY -0.58362 -0.00246 0.00000 -0.00006 0.03829 78 4PZ 0.00000 0.00000 -0.00052 0.00000 0.00000 79 5PX 1.14499 -1.32211 0.00000 -0.05988 -1.18539 80 5PY -7.45094 1.14499 0.00000 -0.03690 -1.61050 81 5PZ 0.00000 0.00000 0.40312 0.00000 0.00000 82 7 F 1S -0.03690 0.00000 -0.05988 0.00000 -0.00025 83 2S -1.61050 0.00000 -1.18539 -0.00025 0.02195 84 3S -40.23228 0.00000 -11.57616 -0.06777 -4.46744 85 4PX -0.00071 0.00000 0.48039 -0.00476 -0.26927 86 4PY 0.00000 -0.00052 0.00000 0.00000 0.00000 87 4PZ -0.58362 0.00000 -0.00246 -0.00006 0.03829 88 5PX 1.14499 0.00000 -1.32211 -0.05988 -1.18539 89 5PY 0.00000 0.40312 0.00000 0.00000 0.00000 90 5PZ -7.45094 0.00000 1.14499 -0.03690 -1.61050 66 67 68 69 70 66 3S 778.33674 67 4PX 0.00000 4.16717 68 4PY 0.00000 0.00000 5.89981 69 4PZ 0.00000 0.00000 0.00000 5.89981 70 5PX 0.00000 2.63858 0.00000 0.00000 65.96281 71 5PY 0.00000 0.00000 1.38251 0.00000 0.00000 72 5PZ 0.00000 0.00000 0.00000 1.38251 0.00000 73 6 F 1S -0.06777 -0.00006 -0.00476 0.00000 -0.03690 74 2S -4.46744 0.03829 -0.26927 0.00000 -1.61050 75 3S -132.86999 -1.49171 -0.60940 0.00000 -40.23228 76 4PX -0.60940 0.00799 0.08206 0.00000 -0.00071 77 4PY -1.49171 -0.02699 0.00799 0.00000 -0.58362 78 4PZ 0.00000 0.00000 0.00000 0.00569 0.00000 79 5PX -11.57616 -0.00246 0.48039 0.00000 1.14499 80 5PY -40.23228 -0.58362 -0.00071 0.00000 -7.45094 81 5PZ 0.00000 0.00000 0.00000 -0.00052 0.00000 82 7 F 1S -0.06777 -0.00006 0.00000 -0.00476 -0.03690 83 2S -4.46744 0.03829 0.00000 -0.26927 -1.61050 84 3S -132.86999 -1.49171 0.00000 -0.60940 -40.23228 85 4PX -0.60940 0.00799 0.00000 0.08206 -0.00071 86 4PY 0.00000 0.00000 0.00569 0.00000 0.00000 87 4PZ -1.49171 -0.02699 0.00000 0.00799 -0.58362 88 5PX -11.57616 -0.00246 0.00000 0.48039 1.14499 89 5PY 0.00000 0.00000 -0.00052 0.00000 0.00000 90 5PZ -40.23228 -0.58362 0.00000 -0.00071 -7.45094 71 72 73 74 75 71 5PY 39.09109 72 5PZ 0.00000 39.09109 73 6 F 1S -0.05988 0.00000 2.50778 74 2S -1.18539 0.00000 0.48214 30.44631 75 3S -11.57616 0.00000 1.66880 47.97932 778.33674 76 4PX 0.48039 0.00000 0.00000 0.00000 0.00000 77 4PY -0.00246 0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00000 -0.00052 0.00000 0.00000 0.00000 79 5PX -1.32211 0.00000 0.00000 0.00000 0.00000 80 5PY 1.14499 0.00000 0.00000 0.00000 0.00000 81 5PZ 0.00000 0.40312 0.00000 0.00000 0.00000 82 7 F 1S 0.00000 -0.05988 0.00000 -0.00025 -0.06777 83 2S 0.00000 -1.18539 -0.00025 0.02195 -4.46744 84 3S 0.00000 -11.57616 -0.06777 -4.46744-132.86999 85 4PX 0.00000 0.48039 0.00000 0.00000 0.00000 86 4PY -0.00052 0.00000 -0.00476 -0.26927 -0.60940 87 4PZ 0.00000 -0.00246 -0.00006 0.03829 -1.49171 88 5PX 0.00000 -1.32211 0.00000 0.00000 0.00000 89 5PY 0.40312 0.00000 -0.05988 -1.18539 -11.57616 90 5PZ 0.00000 1.14499 -0.03690 -1.61050 -40.23228 76 77 78 79 80 76 4PX 5.89981 77 4PY 0.00000 4.16717 78 4PZ 0.00000 0.00000 5.89981 79 5PX 1.38251 0.00000 0.00000 39.09109 80 5PY 0.00000 2.63858 0.00000 0.00000 65.96281 81 5PZ 0.00000 0.00000 1.38251 0.00000 0.00000 82 7 F 1S 0.00000 -0.00006 -0.00476 0.00000 -0.03690 83 2S 0.00000 0.03829 -0.26927 0.00000 -1.61050 84 3S 0.00000 -1.49171 -0.60940 0.00000 -40.23228 85 4PX 0.00569 0.00000 0.00000 -0.00052 0.00000 86 4PY 0.00000 0.00799 0.08206 0.00000 -0.00071 87 4PZ 0.00000 -0.02699 0.00799 0.00000 -0.58362 88 5PX -0.00052 0.00000 0.00000 0.40312 0.00000 89 5PY 0.00000 -0.00246 0.48039 0.00000 1.14499 90 5PZ 0.00000 -0.58362 -0.00071 0.00000 -7.45094 81 82 83 84 85 81 5PZ 39.09109 82 7 F 1S -0.05988 2.50778 83 2S -1.18539 0.48214 30.44631 84 3S -11.57616 1.66880 47.97932 778.33674 85 4PX 0.00000 0.00000 0.00000 0.00000 5.89981 86 4PY 0.48039 0.00000 0.00000 0.00000 0.00000 87 4PZ -0.00246 0.00000 0.00000 0.00000 0.00000 88 5PX 0.00000 0.00000 0.00000 0.00000 1.38251 89 5PY -1.32211 0.00000 0.00000 0.00000 0.00000 90 5PZ 1.14499 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PY 5.89981 87 4PZ 0.00000 4.16717 88 5PX 0.00000 0.00000 39.09109 89 5PY 1.38251 0.00000 0.00000 39.09109 90 5PZ 0.00000 2.63858 0.00000 0.00000 65.96281 Gross orbital populations: 1 1 1 U 1S 1.46427 2 2S 2.00755 3 3S 0.27529 4 4PX -0.03590 5 4PY -0.03590 6 4PZ -0.03590 7 5PX 2.04619 8 5PY 2.04619 9 5PZ 2.04619 10 6PX 0.01714 11 6PY 0.01714 12 6PZ 0.01714 13 7D 0 2.31252 14 7D+1 1.98923 15 7D-1 1.98923 16 7D+2 2.31252 17 7D-2 1.98923 18 8D 0 1.93225 19 8D+1 -1.66017 20 8D-1 -1.66017 21 8D+2 1.93225 22 8D-2 -1.66017 23 9F 0 2.00052 24 9F+1 2.00020 25 9F-1 2.00020 26 9F+2 2.00000 27 9F-2 2.00000 28 9F+3 2.00033 29 9F-3 2.00033 30 10F 0 2.09663 31 10F+1 2.03624 32 10F-1 2.03624 33 10F+2 2.00000 34 10F-2 2.00000 35 10F+3 2.06039 36 10F-3 2.06039 37 2 F 1S 2.00016 38 2S 2.00953 39 3S 3.69880 40 4PX 2.00631 41 4PY 2.00631 42 4PZ 2.02527 43 5PX 2.47045 44 5PY 2.47045 45 5PZ -2.28685 46 3 F 1S 2.00016 47 2S 2.00953 48 3S 3.69880 49 4PX 2.00631 50 4PY 2.02527 51 4PZ 2.00631 52 5PX 2.47045 53 5PY -2.28685 54 5PZ 2.47045 55 4 F 1S 2.00016 56 2S 2.00953 57 3S 3.69880 58 4PX 2.02527 59 4PY 2.00631 60 4PZ 2.00631 61 5PX -2.28685 62 5PY 2.47045 63 5PZ 2.47045 64 5 F 1S 2.00016 65 2S 2.00953 66 3S 3.69880 67 4PX 2.02527 68 4PY 2.00631 69 4PZ 2.00631 70 5PX -2.28685 71 5PY 2.47045 72 5PZ 2.47045 73 6 F 1S 2.00016 74 2S 2.00953 75 3S 3.69880 76 4PX 2.00631 77 4PY 2.02527 78 4PZ 2.00631 79 5PX 2.47045 80 5PY -2.28685 81 5PZ 2.47045 82 7 F 1S 2.00016 83 2S 2.00953 84 3S 3.69880 85 4PX 2.00631 86 4PY 2.00631 87 4PZ 2.02527 88 5PX 2.47045 89 5PY 2.47045 90 5PZ -2.28685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 U 1544.032415-249.405813-249.405813-249.405813-249.405813-249.405813 2 F -249.4058131082.470328-262.212012-262.212012-262.212012-262.212012 3 F -249.405813-262.2120121082.470328-262.212012-262.212012 232.183943 4 F -249.405813-262.212012-262.2120121082.470328 232.183943-262.212012 5 F -249.405813-262.212012-262.212012 232.1839431082.470328-262.212012 6 F -249.405813-262.212012 232.183943-262.212012-262.2120121082.470328 7 F -249.405813 232.183943-262.212012-262.212012-262.212012-262.212012 7 1 U -249.405813 2 F 232.183943 3 F -262.212012 4 F -262.212012 5 F -262.212012 6 F -262.212012 7 F 1082.470328 Mulliken charges: 1 1 U 44.402461 2 F -7.400410 3 F -7.400410 4 F -7.400410 5 F -7.400410 6 F -7.400410 7 F -7.400410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 U 44.402461 2 F -7.400410 3 F -7.400410 4 F -7.400410 5 F -7.400410 6 F -7.400410 7 F -7.400410 Electronic spatial extent (au): = 738.1486 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= -277.0647 YY= -277.0647 ZZ= -277.0647 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= -672.3160 YYYY= -672.3160 ZZZZ= -672.3160 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -211.8656 XXZZ= -211.8656 YYZZ= -211.8656 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.872360660027D+03 E-N=-1.369882656279D+04 KE= 1.232066427253D+03 Symmetry AG KE= 3.641170576237D+02 Symmetry B1G KE= 4.128502734944D+01 Symmetry B2G KE= 4.128502734944D+01 Symmetry B3G KE= 4.128502734944D+01 Symmetry AU KE= 2.702782670686D+01 Symmetry B1U KE= 2.390221536246D+02 Symmetry B2U KE= 2.390221536246D+02 Symmetry B3U KE= 2.390221536246D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -131.845195 4.075314 2 (T1U)--O -60.697717 7.923796 3 (T1U)--O -60.697717 7.923796 4 (T1U)--O -60.697717 7.923796 5 (T1U)--O -49.682074 12.056949 6 (T1U)--O -49.682074 12.056949 7 (T1U)--O -49.682074 12.056949 8 (T2U)--O -48.001154 11.784834 9 (T2U)--O -48.001154 11.784834 10 (T2U)--O -48.001154 11.784834 11 (A2U)--O -46.111340 11.017134 12 (EG)--O -39.783782 33.115789 13 (EG)--O -39.783782 33.115789 14 (A1G)--O -39.565935 34.410645 15 (T1U)--O -39.151680 36.320711 16 (T1U)--O -39.151680 36.320711 17 (T1U)--O -39.151680 36.320711 18 (A1G)--O -28.544907 8.122703 19 (EG)--O -28.418196 13.922880 20 (EG)--O -28.418196 13.922880 21 (T1U)--O -19.239455 8.401854 22 (T1U)--O -19.239455 8.401854 23 (T1U)--O -19.239455 8.401854 24 (T2G)--O -16.990377 3.969205 25 (T2G)--O -16.990377 3.969205 26 (T2G)--O -16.990377 3.969205 27 (T1G)--O -12.814712 6.990728 28 (T1G)--O -12.814712 6.990728 29 (T1G)--O -12.814712 6.990728 30 (T1U)--O -12.742696 7.007016 31 (T1U)--O -12.742696 7.007016 32 (T1U)--O -12.742696 7.007016 33 (T2U)--O -12.435259 6.548238 34 (T2U)--O -12.435259 6.548238 35 (T2U)--O -12.435259 6.548238 36 (A1G)--O -9.781934 5.142844 37 (T1U)--O -9.005062 10.677603 38 (T1U)--O -9.005062 10.677603 39 (T1U)--O -9.005062 10.677603 40 (EG)--O -8.646949 6.084840 41 (EG)--O -8.646949 6.084840 42 (T2U)--O -8.349071 7.321873 43 (T2U)--O -8.349071 7.321873 44 (T2U)--O -8.349071 7.321873 45 (T2G)--O -8.159505 7.094694 46 (T2G)--O -8.159505 7.094694 47 (T2G)--O -8.159505 7.094694 48 (A2U)--O -7.961833 2.496779 49 (A1G)--O -7.387548 7.322272 50 (T1U)--O -7.080111 4.919394 51 (T1U)--O -7.080111 4.919394 52 (T1U)--O -7.080111 4.919394 53 (EG)--O -5.549325 4.758426 54 (EG)--O -5.549325 4.758426 55 (T1U)--O -2.093122 2.980958 56 (T1U)--O -2.093122 2.980958 57 (T1U)--O -2.093122 2.980958 58 (A1G)--O -1.865714 1.248408 59 (T2G)--O -1.834451 1.133546 60 (T2G)--O -1.834451 1.133546 61 (T2G)--O -1.834451 1.133546 62 (EG)--O -1.344194 2.290821 63 (EG)--O -1.344194 2.290821 64 (T2U)--O -0.954100 1.173914 65 (T2U)--O -0.954100 1.173914 66 (T2U)--O -0.954100 1.173914 67 (T1U)--O -0.948741 2.393938 68 (T1U)--O -0.948741 2.393938 69 (T1U)--O -0.948741 2.393938 70 (A1G)--O -0.681117 1.390831 71 (T1G)--O -0.498173 1.454341 72 (T1G)--O -0.498173 1.454341 73 (T1G)--O -0.498173 1.454341 74 (T1U)--V -0.168628 1.555552 75 (T1U)--V -0.168628 1.555552 76 (T1U)--V -0.168628 1.555552 77 (A1G)--V -0.092268 0.449908 78 (T2G)--V -0.023798 0.583461 79 (T2G)--V -0.023798 0.583461 80 (T2G)--V -0.023798 0.583461 81 (T1U)--V 0.090717 1.464569 82 (T1U)--V 0.090717 1.464569 83 (T1U)--V 0.090717 1.464569 84 (EG)--V 0.146222 1.009752 85 (EG)--V 0.146222 1.009752 86 (T1U)--V 0.294355 1.278427 87 (T1U)--V 0.294355 1.278427 88 (T1U)--V 0.294355 1.278427 89 (EG)--V 0.427073 1.500895 90 (EG)--V 0.427073 1.500895 Total kinetic energy from orbitals= 1.232066427253D+03 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RB3LYP|GenECP|F6U1|MH5015|02-Mar-2 017|0||# opt freq b3lyp/genecp pop=(full) geom=connectivity integral=g rid=ultrafine||UF6 optimisation||0,1|U,0.,0.,0.|F,0.,0.,0.7894293146|F ,0.,0.7894293146,0.|F,-0.7894293146,0.,0.|F,0.7894293146,0.,0.|F,0.,-0 .7894293146,0.|F,0.,0.,-0.7894293146||Version=EM64W-G09RevD.01|State=1 -A1G|HF=-3778.3746622|RMSD=4.603e-010|RMSF=1.073e-004|Dipole=0.,0.,0.| Quadrupole=0.,0.,0.,0.,0.,0.|PG=OH [O(U1),3C4(F1.F1)]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 11:06:29 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=3,18=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.,0.7894293146 F,0,0.,0.7894293146,0. F,0,-0.7894293146,0.,0. F,0,0.7894293146,0.,0. F,0,0.,-0.7894293146,0. F,0,0.,0.,-0.7894293146 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7894 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.7894 calculate D2E/DX2 analytically ! ! R3 R(1,4) 0.7894 calculate D2E/DX2 analytically ! ! R4 R(1,5) 0.7894 calculate D2E/DX2 analytically ! ! R5 R(1,6) 0.7894 calculate D2E/DX2 analytically ! ! R6 R(1,7) 0.7894 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 0.789429 3 9 0 0.000000 0.789429 0.000000 4 9 0 -0.789429 0.000000 0.000000 5 9 0 0.789429 0.000000 0.000000 6 9 0 0.000000 -0.789429 0.000000 7 9 0 0.000000 0.000000 -0.789429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 0.789429 0.000000 3 F 0.789429 1.116422 0.000000 4 F 0.789429 1.116422 1.116422 0.000000 5 F 0.789429 1.116422 1.116422 1.578859 0.000000 6 F 0.789429 1.116422 1.578859 1.116422 1.116422 7 F 0.789429 1.578859 1.116422 1.116422 1.116422 6 7 6 F 0.000000 7 F 1.116422 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 0.789429 3 9 0 0.000000 0.789429 0.000000 4 9 0 -0.789429 0.000000 0.000000 5 9 0 0.789429 0.000000 0.000000 6 9 0 0.000000 -0.789429 0.000000 7 9 0 0.000000 0.000000 -0.789429 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6712085 10.6712085 10.6712085 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 73 alpha electrons 73 beta electrons nuclear repulsion energy 3872.3606600269 Hartrees. Warning! U atom 1 has 92 valence electrons but only 36 basis functions. This is less than a minimal basis set! 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= 821 LenP2D= 5796. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 90 RedAO= T EigKep= 7.53D-04 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 (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T1G) (T1G) (T1G) Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) Keep R1 ints in memory in symmetry-blocked form, NReq=10486780. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -3778.37466216 A.U. after 1 cycles NFock= 1 Conv=0.12D-14 -V/T= 4.0667 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 73 NBE= 73 NFC= 0 NFV= 0 NROrb= 90 NOA= 73 NOB= 73 NVA= 17 NVB= 17 **** Warning!!: The largest alpha MO coefficient is 0.14382050D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 821 LenP2D= 5796. LDataN: DoStor=T MaxTD1= 7 Len= 274 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=10474493. 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= 1.38D-14 1.11D-08 XBig12= 4.34D+01 2.77D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.38D-14 1.11D-08 XBig12= 2.08D-01 2.61D-01. 9 vectors produced by pass 2 Test12= 1.38D-14 1.11D-08 XBig12= 2.14D-04 6.76D-03. 9 vectors produced by pass 3 Test12= 1.38D-14 1.11D-08 XBig12= 9.67D-07 3.31D-04. 9 vectors produced by pass 4 Test12= 1.38D-14 1.11D-08 XBig12= 5.76D-10 6.65D-06. 9 vectors produced by pass 5 Test12= 1.38D-14 1.11D-08 XBig12= 4.33D-13 2.68D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 54 with 9 vectors. Isotropic polarizability for W= 0.000000 45.64 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) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T1G) (T1G) (T1G) Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -131.84519 -60.69772 -60.69772 -60.69772 -49.68207 Alpha occ. eigenvalues -- -49.68207 -49.68207 -48.00115 -48.00115 -48.00115 Alpha occ. eigenvalues -- -46.11134 -39.78378 -39.78378 -39.56594 -39.15168 Alpha occ. eigenvalues -- -39.15168 -39.15168 -28.54491 -28.41820 -28.41820 Alpha occ. eigenvalues -- -19.23945 -19.23945 -19.23945 -16.99038 -16.99038 Alpha occ. eigenvalues -- -16.99038 -12.81471 -12.81471 -12.81471 -12.74270 Alpha occ. eigenvalues -- -12.74270 -12.74270 -12.43526 -12.43526 -12.43526 Alpha occ. eigenvalues -- -9.78193 -9.00506 -9.00506 -9.00506 -8.64695 Alpha occ. eigenvalues -- -8.64695 -8.34907 -8.34907 -8.34907 -8.15950 Alpha occ. eigenvalues -- -8.15950 -8.15950 -7.96183 -7.38755 -7.08011 Alpha occ. eigenvalues -- -7.08011 -7.08011 -5.54932 -5.54932 -2.09312 Alpha occ. eigenvalues -- -2.09312 -2.09312 -1.86571 -1.83445 -1.83445 Alpha occ. eigenvalues -- -1.83445 -1.34419 -1.34419 -0.95410 -0.95410 Alpha occ. eigenvalues -- -0.95410 -0.94874 -0.94874 -0.94874 -0.68112 Alpha occ. eigenvalues -- -0.49817 -0.49817 -0.49817 Alpha virt. eigenvalues -- -0.16863 -0.16863 -0.16863 -0.09227 -0.02380 Alpha virt. eigenvalues -- -0.02380 -0.02380 0.09072 0.09072 0.09072 Alpha virt. eigenvalues -- 0.14622 0.14622 0.29435 0.29435 0.29435 Alpha virt. eigenvalues -- 0.42707 0.42707 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -131.84519 -60.69772 -60.69772 -60.69772 -49.68207 1 1 U 1S -0.24930 0.00000 0.00000 0.00000 0.00000 2 2S 3.58041 0.00000 0.00000 0.00000 0.00000 3 3S -0.09977 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.78132 0.00000 5 4PY 0.00000 0.00000 -0.78132 0.00000 0.00000 6 4PZ 0.00000 -0.78132 0.00000 0.00000 0.55008 7 5PX 0.00000 0.00000 0.00000 7.56374 0.00000 8 5PY 0.00000 0.00000 7.56374 0.00000 0.00000 9 5PZ 0.00000 7.56374 0.00000 0.00000 -1.56799 10 6PX 0.00000 0.00000 0.00000 0.08962 0.00000 11 6PY 0.00000 0.00000 0.08962 0.00000 0.00000 12 6PZ 0.00000 0.08962 0.00000 0.00000 -0.09489 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9F 0 0.00000 0.34034 0.00000 0.00000 1.19809 24 9F+1 0.00000 0.00000 0.00000 -0.20842 0.00000 25 9F-1 0.00000 0.00000 -0.20842 0.00000 0.00000 26 9F+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 9F-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 9F+3 0.00000 0.00000 0.00000 0.26907 0.00000 29 9F-3 0.00000 0.00000 -0.26907 0.00000 0.00000 30 10F 0 0.00000 1.98720 0.00000 0.00000 -1.11062 31 10F+1 0.00000 0.00000 0.00000 -1.21690 0.00000 32 10F-1 0.00000 0.00000 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3.69880 49 4PX 2.00631 50 4PY 2.02527 51 4PZ 2.00631 52 5PX 2.47045 53 5PY -2.28685 54 5PZ 2.47045 55 4 F 1S 2.00016 56 2S 2.00953 57 3S 3.69880 58 4PX 2.02527 59 4PY 2.00631 60 4PZ 2.00631 61 5PX -2.28685 62 5PY 2.47045 63 5PZ 2.47045 64 5 F 1S 2.00016 65 2S 2.00953 66 3S 3.69880 67 4PX 2.02527 68 4PY 2.00631 69 4PZ 2.00631 70 5PX -2.28685 71 5PY 2.47045 72 5PZ 2.47045 73 6 F 1S 2.00016 74 2S 2.00953 75 3S 3.69880 76 4PX 2.00631 77 4PY 2.02527 78 4PZ 2.00631 79 5PX 2.47045 80 5PY -2.28685 81 5PZ 2.47045 82 7 F 1S 2.00016 83 2S 2.00953 84 3S 3.69880 85 4PX 2.00631 86 4PY 2.00631 87 4PZ 2.02527 88 5PX 2.47045 89 5PY 2.47045 90 5PZ -2.28685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 U 1544.032415-249.405813-249.405813-249.405813-249.405813-249.405813 2 F -249.4058131082.470328-262.212012-262.212012-262.212012-262.212012 3 F -249.405813-262.2120121082.470328-262.212012-262.212012 232.183943 4 F -249.405813-262.212012-262.2120121082.470328 232.183943-262.212012 5 F -249.405813-262.212012-262.212012 232.1839431082.470328-262.212012 6 F -249.405813-262.212012 232.183943-262.212012-262.2120121082.470328 7 F -249.405813 232.183943-262.212012-262.212012-262.212012-262.212012 7 1 U -249.405813 2 F 232.183943 3 F -262.212012 4 F -262.212012 5 F -262.212012 6 F -262.212012 7 F 1082.470328 Mulliken charges: 1 1 U 44.402461 2 F -7.400410 3 F -7.400410 4 F -7.400410 5 F -7.400410 6 F -7.400410 7 F -7.400410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 U 44.402461 2 F -7.400410 3 F -7.400410 4 F -7.400410 5 F -7.400410 6 F -7.400410 7 F -7.400410 APT charges: 1 1 U 32.112259 2 F -5.352043 3 F -5.352043 4 F -5.352043 5 F -5.352043 6 F -5.352043 7 F -5.352043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 U 32.112259 2 F -5.352043 3 F -5.352043 4 F -5.352043 5 F -5.352043 6 F -5.352043 7 F -5.352043 Electronic spatial extent (au): = 738.1486 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= -277.0647 YY= -277.0647 ZZ= -277.0647 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= -672.3160 YYYY= -672.3160 ZZZZ= -672.3160 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -211.8656 XXZZ= -211.8656 YYZZ= -211.8656 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.872360660027D+03 E-N=-1.369882656279D+04 KE= 1.232066427253D+03 Symmetry AG KE= 3.641170576237D+02 Symmetry B1G KE= 4.128502734943D+01 Symmetry B2G KE= 4.128502734943D+01 Symmetry B3G KE= 4.128502734943D+01 Symmetry AU KE= 2.702782670685D+01 Symmetry B1U KE= 2.390221536246D+02 Symmetry B2U KE= 2.390221536246D+02 Symmetry B3U KE= 2.390221536246D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -131.845195 4.075314 2 (T1U)--O -60.697717 7.923796 3 (T1U)--O -60.697717 7.923796 4 (T1U)--O -60.697717 7.923796 5 (T1U)--O -49.682074 12.056949 6 (T1U)--O -49.682074 12.056949 7 (T1U)--O -49.682074 12.056949 8 (T2U)--O -48.001154 11.784834 9 (T2U)--O -48.001154 11.784834 10 (T2U)--O -48.001154 11.784834 11 (A2U)--O -46.111340 11.017134 12 (EG)--O -39.783782 33.115789 13 (EG)--O -39.783782 33.115789 14 (A1G)--O -39.565935 34.410645 15 (T1U)--O -39.151680 36.320711 16 (T1U)--O -39.151680 36.320711 17 (T1U)--O -39.151680 36.320711 18 (A1G)--O -28.544907 8.122703 19 (EG)--O -28.418196 13.922880 20 (EG)--O -28.418196 13.922880 21 (T1U)--O -19.239455 8.401854 22 (T1U)--O -19.239455 8.401854 23 (T1U)--O -19.239455 8.401854 24 (T2G)--O -16.990377 3.969205 25 (T2G)--O -16.990377 3.969205 26 (T2G)--O -16.990377 3.969205 27 (T1G)--O -12.814712 6.990728 28 (T1G)--O -12.814712 6.990728 29 (T1G)--O -12.814712 6.990728 30 (T1U)--O -12.742696 7.007016 31 (T1U)--O -12.742696 7.007016 32 (T1U)--O -12.742696 7.007016 33 (T2U)--O -12.435259 6.548238 34 (T2U)--O -12.435259 6.548238 35 (T2U)--O -12.435259 6.548238 36 (A1G)--O -9.781934 5.142844 37 (T1U)--O -9.005062 10.677603 38 (T1U)--O -9.005062 10.677603 39 (T1U)--O -9.005062 10.677603 40 (EG)--O -8.646949 6.084840 41 (EG)--O -8.646949 6.084840 42 (T2U)--O -8.349071 7.321873 43 (T2U)--O -8.349071 7.321873 44 (T2U)--O -8.349071 7.321873 45 (T2G)--O -8.159505 7.094694 46 (T2G)--O -8.159505 7.094694 47 (T2G)--O -8.159505 7.094694 48 (A2U)--O -7.961833 2.496779 49 (A1G)--O -7.387548 7.322272 50 (T1U)--O -7.080111 4.919394 51 (T1U)--O -7.080111 4.919394 52 (T1U)--O -7.080111 4.919394 53 (EG)--O -5.549325 4.758426 54 (EG)--O -5.549325 4.758426 55 (T1U)--O -2.093122 2.980958 56 (T1U)--O -2.093122 2.980958 57 (T1U)--O -2.093122 2.980958 58 (A1G)--O -1.865714 1.248408 59 (T2G)--O -1.834451 1.133546 60 (T2G)--O -1.834451 1.133546 61 (T2G)--O -1.834451 1.133546 62 (EG)--O -1.344194 2.290821 63 (EG)--O -1.344194 2.290821 64 (T2U)--O -0.954100 1.173914 65 (T2U)--O -0.954100 1.173914 66 (T2U)--O -0.954100 1.173914 67 (T1U)--O -0.948741 2.393938 68 (T1U)--O -0.948741 2.393938 69 (T1U)--O -0.948741 2.393938 70 (A1G)--O -0.681117 1.390831 71 (T1G)--O -0.498173 1.454341 72 (T1G)--O -0.498173 1.454341 73 (T1G)--O -0.498173 1.454341 74 (T1U)--V -0.168628 1.555552 75 (T1U)--V -0.168628 1.555552 76 (T1U)--V -0.168628 1.555552 77 (A1G)--V -0.092268 0.449908 78 (T2G)--V -0.023798 0.583461 79 (T2G)--V -0.023798 0.583461 80 (T2G)--V -0.023798 0.583461 81 (T1U)--V 0.090717 1.464569 82 (T1U)--V 0.090717 1.464569 83 (T1U)--V 0.090717 1.464569 84 (EG)--V 0.146222 1.009752 85 (EG)--V 0.146222 1.009752 86 (T1U)--V 0.294355 1.278427 87 (T1U)--V 0.294355 1.278427 88 (T1U)--V 0.294355 1.278427 89 (EG)--V 0.427073 1.500895 90 (EG)--V 0.427073 1.500895 Total kinetic energy from orbitals= 1.232066427253D+03 Exact polarizability: 45.639 0.000 45.639 0.000 0.000 45.639 Approx polarizability: 53.890 0.000 53.890 0.000 0.000 53.890 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6516 LenC2= 821 LenP2D= 5796. LDataN: DoStor=T MaxTD1= 8 Len= 415 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 ---******************** -0.0158 -0.0136 -0.0113 82.1394 Low frequencies --- 82.1396 82.1463 8647.1632 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.5550563 3.5550563 3.5550563 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 EG EG T1U Frequencies -- -15638.8796 -15638.8796 8647.1632 Red. masses -- 18.9984 18.9984 22.5059 Frc consts -- 2737.6539 2737.6539 991.5015 IR Inten -- 0.0000 0.0000 8756.1583 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 0.13 0.00 2 9 0.00 0.00 -0.08 0.00 0.00 0.57 0.00 -0.05 0.00 3 9 0.00 0.53 0.00 0.00 -0.22 0.00 0.00 -0.70 0.00 4 9 0.46 0.00 0.00 0.35 0.00 0.00 0.00 -0.05 0.00 5 9 -0.46 0.00 0.00 -0.35 0.00 0.00 0.00 -0.05 0.00 6 9 0.00 -0.53 0.00 0.00 0.22 0.00 0.00 -0.70 0.00 7 9 0.00 0.00 0.08 0.00 0.00 -0.57 0.00 -0.05 0.00 4 5 6 T1U T1U T2G Frequencies -- 8647.1632 8647.1632 10645.1902 Red. masses -- 22.5059 22.5059 18.9984 Frc consts -- 991.5015 991.5015 1268.4522 IR Inten -- 8756.1582 8756.1582 0.0000 Atom AN X Y Z X Y Z X Y Z 1 92 0.13 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.00 2 9 -0.05 0.00 0.00 0.00 0.00 -0.70 0.00 0.50 0.00 3 9 -0.05 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.50 4 9 -0.70 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 5 9 -0.70 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 6 9 -0.05 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.50 7 9 -0.05 0.00 0.00 0.00 0.00 -0.70 0.00 -0.50 0.00 7 8 9 T2G T2G T2U Frequencies -- 10645.1902 10645.1902 12667.4754 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 1268.4522 1268.4522 1796.1699 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 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 3 9 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 9 0.00 -0.50 0.00 0.00 0.00 -0.50 0.00 -0.50 0.00 5 9 0.00 0.50 0.00 0.00 0.00 0.50 0.00 -0.50 0.00 6 9 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 9 0.00 0.00 0.00 -0.50 0.00 0.00 0.00 0.50 0.00 10 11 12 T2U T2U T1U Frequencies -- 12667.4754 12667.4755 17394.5801 Red. masses -- 18.9984 18.9984 22.1455 Frc consts -- 1796.1699 1796.1699 3947.8755 IR Inten -- 0.0000 0.0000 4538.7771 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 0.12 0.00 0.00 2 9 0.00 0.00 0.00 0.50 0.00 0.00 -0.48 0.00 0.00 3 9 0.00 0.00 0.50 -0.50 0.00 0.00 -0.48 0.00 0.00 4 9 0.00 0.00 -0.50 0.00 0.00 0.00 0.20 0.00 0.00 5 9 0.00 0.00 -0.50 0.00 0.00 0.00 0.20 0.00 0.00 6 9 0.00 0.00 0.50 -0.50 0.00 0.00 -0.48 0.00 0.00 7 9 0.00 0.00 0.00 0.50 0.00 0.00 -0.48 0.00 0.00 13 14 15 T1U T1U A1G Frequencies -- 17394.5802 17394.5802 20249.3241 Red. masses -- 22.1455 22.1455 18.9984 Frc consts -- 3947.8756 3947.8756 4589.7426 IR Inten -- 4538.7771 4538.7771 0.0000 Atom AN X Y Z X Y Z X Y Z 1 92 0.00 0.00 0.12 0.00 0.12 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.20 0.00 -0.48 0.00 0.00 0.00 -0.41 3 9 0.00 0.00 -0.48 0.00 0.20 0.00 0.00 -0.41 0.00 4 9 0.00 0.00 -0.48 0.00 -0.48 0.00 0.41 0.00 0.00 5 9 0.00 0.00 -0.48 0.00 -0.48 0.00 -0.41 0.00 0.00 6 9 0.00 0.00 -0.48 0.00 0.20 0.00 0.00 0.41 0.00 7 9 0.00 0.00 0.20 0.00 -0.48 0.00 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 -- 169.12248 169.12248 169.12248 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. Rotational temperatures (Kelvin) 0.51214 0.51214 0.51214 Rotational constants (GHZ): 10.67121 10.67121 10.67121 2 imaginary frequencies ignored. Zero-point vibrational energy 1006732.6 (Joules/Mol) 240.61487 (Kcal/Mol) Vibrational temperatures: 12441.32 12441.32 12441.32 15316.04 15316.04 (Kelvin) 15316.04 18225.65 18225.65 18225.65 25026.89 25026.89 25026.89 29134.22 Zero-point correction= 0.383444 (Hartree/Particle) Thermal correction to Energy= 0.386277 Thermal correction to Enthalpy= 0.387221 Thermal correction to Gibbs Free Energy= 0.358594 Sum of electronic and zero-point Energies= -3777.991218 Sum of electronic and thermal Energies= -3777.988385 Sum of electronic and thermal Enthalpies= -3777.987441 Sum of electronic and thermal Free Energies= -3778.016068 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 242.392 5.962 60.251 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.470 Rotational 0.889 2.981 16.781 Vibrational 240.615 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.114438-164 -164.941431 -379.791681 Total V=0 0.269329D+12 11.430283 26.319198 Vib (Bot) 0.424899-176 -176.371714 -406.110879 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259624D+09 8.414345 19.374746 Rotational 0.103738D+04 3.015937 6.944452 ***** 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 -0.000200751 3 9 0.000000000 -0.000200746 -0.000000001 4 9 0.000200745 0.000000002 0.000000001 5 9 -0.000200745 0.000000001 0.000000001 6 9 0.000000001 0.000200743 -0.000000001 7 9 -0.000000001 0.000000000 0.000200752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200752 RMS 0.000107304 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200752 RMS 0.000086926 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 --- -175.84087-175.84087 22.66465 25.52559 27.67984 Eigenvalues --- 34.70972 34.88810 37.08260 51.09636 51.28584 Eigenvalues --- 55.93226 96.23847 98.46818 106.68882 294.80145 Eigenvalue 1 is -1.76D+02 should be greater than 0.000000 Eigenvector: R5 R2 R4 R3 R1 1 0.53499 0.53499 -0.45548 -0.45548 -0.07952 R6 A18 A5 D5 A10 1 -0.07952 0.00000 0.00000 0.00000 0.00000 Eigenvalue 2 is -1.76D+02 should be greater than 0.000000 Eigenvector: R6 R1 R4 R3 R5 1 -0.57185 -0.57185 0.35479 0.35479 0.21706 R2 A14 A15 D4 A3 1 0.21706 0.00000 0.00000 0.00000 0.00000 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.54D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.49181 -0.00020 0.00000 0.00000 0.00000 1.49180 R2 1.49181 -0.00020 0.00000 0.00000 0.00000 1.49180 R3 1.49181 -0.00020 0.00000 0.00000 0.00000 1.49180 R4 1.49181 -0.00020 0.00000 0.00000 0.00000 1.49180 R5 1.49181 -0.00020 0.00000 0.00000 0.00000 1.49180 R6 1.49181 -0.00020 0.00000 0.00000 0.00000 1.49180 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 0.000201 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.101001D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7894 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.7894 -DE/DX = -0.0002 ! ! R3 R(1,4) 0.7894 -DE/DX = -0.0002 ! ! R4 R(1,5) 0.7894 -DE/DX = -0.0002 ! ! R5 R(1,6) 0.7894 -DE/DX = -0.0002 ! ! R6 R(1,7) 0.7894 -DE/DX = -0.0002 ! ! 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-110|Freq|RB3LYP|GenECP|F6U1|MH5015|02-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.,0.7894293146|F,0.,0.7894 293146,0.|F,-0.7894293146,0.,0.|F,0.7894293146,0.,0.|F,0.,-0.789429314 6,0.|F,0.,0.,-0.7894293146||Version=EM64W-G09RevD.01|State=1-A1G|HF=-3 778.3746622|RMSD=1.192e-015|RMSF=1.073e-004|ZeroPoint=0.3834442|Therma l=0.3862768|Dipole=0.,0.,0.|DipoleDeriv=32.112259,0.,0.,0.,32.112259,0 .,0.,0.,32.112259,-4.7112975,0.,0.,0.,-4.7112975,0.,0.,0.,-6.6335345,- 4.7112975,0.,0.,0.,-6.6335345,0.,0.,0.,-4.7112975,-6.6335345,0.,0.,0., -4.7112975,0.,0.,0.,-4.7112975,-6.6335345,0.,0.,0.,-4.7112975,0.,0.,0. ,-4.7112975,-4.7112975,0.,0.,0.,-6.6335345,0.,0.,0.,-4.7112975,-4.7112 975,0.,0.,0.,-4.7112975,0.,0.,0.,-6.6335345|Polar=45.6385024,0.,45.638 5024,0.,0.,45.6385024|PG=OH [O(U1),3C4(F1.F1)]|NImag=2||535.03891185,0 .,535.03891221,0.,0.,535.03891241,-136.73836354,0.,0.,91.54774212,0.,- 136.73836391,0.,0.,91.54774215,0.,0.,5.95727119,0.,0.,20.14686950,-136 .73836359,0.,0.,13.49375810,0.,0.,91.54774172,0.,5.95727146,0.,0.,-16. 30277707,78.44038559,0.,20.14686905,0.,0.,-136.73836388,0.,20.36711624 ,-16.30277707,0.,0.,91.54774176,5.95727132,0.,0.,-16.30277632,0.,-78.4 4038545,-16.30277649,-78.44038563,0.,20.14686890,0.,-136.73836355,0.,0 .,13.49375902,0.,-20.36711654,-16.30277661,0.,0.,91.54774162,0.,0.,-13 6.73836343,-20.36711661,0.,-16.30277632,0.,0.,13.49375881,0.,0.,91.547 74159,5.95727133,0.,0.,-16.30277632,0.,78.44038545,-16.30277648,78.440 38563,0.,39.10696604,0.,0.,20.14686890,0.,-136.73836355,0.,0.,13.49375 902,0.,20.36711654,-16.30277661,0.,0.,50.80865777,0.,0.,91.54774162,0. ,0.,-136.73836343,20.36711661,0.,-16.30277632,0.,0.,13.49375881,0.,0., 50.80865777,0.,0.,91.54774159,-136.73836359,0.,0.,13.49375810,0.,0.,50 .80865781,0.,0.,-16.30277649,20.36711654,0.,-16.30277648,-20.36711654, 0.,91.54774172,0.,5.95727146,0.,0.,-16.30277706,-78.44038559,0.,39.106 96601,0.,78.44038563,-16.30277661,0.,-78.44038563,-16.30277661,0.,0.,2 0.14686905,0.,0.,-136.73836388,0.,-20.36711624,-16.30277707,0.,0.,50.8 0865781,0.,0.,13.49375881,0.,0.,13.49375881,0.,0.,91.54774176,-136.738 36355,0.,0.,50.80865792,0.,0.,13.49375810,0.,0.,-16.30277632,0.,20.367 11661,-16.30277632,0.,-20.36711661,13.49375810,0.,0.,91.54774212,0.,-1 36.73836393,0.,0.,50.80865792,0.,0.,-16.30277706,-20.36711624,0.,13.49 375902,0.,0.,13.49375902,0.,0.,-16.30277707,20.36711624,0.,91.54774215 ,0.,0.,5.95727121,0.,0.,39.10696594,0.,-78.44038559,-16.30277707,78.44 038545,0.,-16.30277633,-78.44038546,0.,-16.30277632,0.,78.44038559,-16 .30277707,0.,0.,20.14686950||0.,0.,0.,0.,0.,0.00020075,0.,0.00020075,0 .,-0.00020075,0.,0.,0.00020074,0.,0.,0.,-0.00020074,0.,0.,0.,-0.000200 75|||@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 11:07:12 2017.