Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 980. 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 03-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\005-computational\mh5015_uf6_opt imisation_2.chk %nprocshared=7 Will use up to 7 processors via shared memory. Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq=noraman b3lyp/sdd geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- UF6 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 U 0. 0. 0. F 0. 0. 1.98 F 0. 1.98 0. F -1.98 0. 0. F 1.98 0. 0. F 0. -1.98 0. F 0. 0. -1.98 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.98 estimate D2E/DX2 ! ! R2 R(1,3) 1.98 estimate D2E/DX2 ! ! R3 R(1,4) 1.98 estimate D2E/DX2 ! ! R4 R(1,5) 1.98 estimate D2E/DX2 ! ! R5 R(1,6) 1.98 estimate D2E/DX2 ! ! R6 R(1,7) 1.98 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,7) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,7) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,7,3,-1) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(4,1,5,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(2,1,7,3,-2) 180.0 estimate D2E/DX2 ! ! A17 L(3,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! A18 L(4,1,5,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,5) -90.0 estimate D2E/DX2 ! ! D5 D(3,1,7,4) -90.0 estimate D2E/DX2 ! ! D6 D(3,1,7,5) 90.0 estimate D2E/DX2 ! ! D7 D(4,1,7,6) -90.0 estimate D2E/DX2 ! ! D8 D(5,1,7,6) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.980000 3 9 0 0.000000 1.980000 0.000000 4 9 0 -1.980000 0.000000 0.000000 5 9 0 1.980000 0.000000 0.000000 6 9 0 0.000000 -1.980000 0.000000 7 9 0 0.000000 0.000000 -1.980000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 1.980000 0.000000 3 F 1.980000 2.800143 0.000000 4 F 1.980000 2.800143 2.800143 0.000000 5 F 1.980000 2.800143 2.800143 3.960000 0.000000 6 F 1.980000 2.800143 3.960000 2.800143 2.800143 7 F 1.980000 3.960000 2.800143 2.800143 2.800143 6 7 6 F 0.000000 7 F 2.800143 0.000000 Stoichiometry F6U Framework group OH[O(U),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.980000 3 9 0 0.000000 1.980000 0.000000 4 9 0 -1.980000 0.000000 0.000000 5 9 0 1.980000 0.000000 0.000000 6 9 0 0.000000 -1.980000 0.000000 7 9 0 0.000000 0.000000 -1.980000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6963276 1.6963276 1.6963276 Standard basis: SDD (6D, 10F) There are 61 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 18 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of B1G symmetry. There are 18 symmetry adapted basis functions of B2G symmetry. There are 18 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 31 symmetry adapted basis functions of B1U symmetry. There are 31 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 212 basis functions, 427 primitive gaussians, 212 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 677.9903362306 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2278 NPrTT= 9353 LenC2= 2189 LenP2D= 6611. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 212 RedAO= T EigKep= 6.53D-06 NBF= 61 18 18 18 4 31 31 31 NBsUse= 210 1.00D-06 EigRej= 9.83D-07 NBFU= 59 18 18 18 4 31 31 31 Defaulting to unpruned grid for atomic number 92. ExpMin= 2.34D-02 ExpMax= 1.21D+04 ExpMxC= 1.21D+04 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 (T1U) (T1U) (T1U) (A1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A1G) (A2U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EG) (EG) (T2U) (T2U) (T2U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) The electronic state of the initial guess is 1-A1G. 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. 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. DSYEVD-2 returned Info= 1859 IAlg= 4 N= 59 NDim= 210 NE2= 1277574 trying DSYEV. SCF Done: E(RB3LYP) = -1076.54819405 A.U. after 15 cycles NFock= 15 Conv=0.41D-09 -V/T= 2.4440 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (T1U) (T1U) (T1U) (A1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1G) (T1G) (T1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -24.75202 -24.75202 -24.75202 -24.75202 -24.75202 Alpha occ. eigenvalues -- -24.75202 -12.21186 -7.64342 -7.64342 -7.64342 Alpha occ. eigenvalues -- -4.02808 -4.02808 -4.02727 -4.02727 -4.02727 Alpha occ. eigenvalues -- -2.02871 -1.29402 -1.29402 -1.29402 -1.23400 Alpha occ. eigenvalues -- -1.23400 -1.21278 -0.98265 -0.98265 -0.98265 Alpha occ. eigenvalues -- -0.54452 -0.54452 -0.52872 -0.52872 -0.52872 Alpha occ. eigenvalues -- -0.51248 -0.51248 -0.51248 -0.49508 -0.49508 Alpha occ. eigenvalues -- -0.49508 -0.49335 -0.46032 -0.46032 -0.46032 Alpha occ. eigenvalues -- -0.43871 -0.43871 -0.43871 Alpha virt. eigenvalues -- -0.23869 -0.21607 -0.21607 -0.21607 -0.17371 Alpha virt. eigenvalues -- -0.17371 -0.17371 -0.01698 0.00941 0.00941 Alpha virt. eigenvalues -- 0.00941 0.02694 0.02694 0.02694 0.11551 Alpha virt. eigenvalues -- 0.20250 0.20250 0.22340 0.22340 0.22340 Alpha virt. eigenvalues -- 0.24459 0.24459 0.24459 0.32429 0.35819 Alpha virt. eigenvalues -- 0.35819 0.46006 0.46106 0.46106 0.46106 Alpha virt. eigenvalues -- 0.51501 0.51501 0.51501 0.68383 0.68383 Alpha virt. eigenvalues -- 0.68383 0.86319 0.88296 0.88296 0.88296 Alpha virt. eigenvalues -- 0.91772 0.91772 0.92108 0.92108 0.92108 Alpha virt. eigenvalues -- 1.05034 1.05034 1.05034 1.10300 1.10300 Alpha virt. eigenvalues -- 1.10300 1.10700 1.13169 1.13169 1.13169 Alpha virt. eigenvalues -- 1.23169 1.23169 1.23169 1.35300 1.36261 Alpha virt. eigenvalues -- 1.36261 1.36261 1.53039 1.53039 1.53039 Alpha virt. eigenvalues -- 1.71013 1.71013 1.71013 1.80811 1.80811 Alpha virt. eigenvalues -- 1.96936 2.08972 2.08972 2.13107 2.13107 Alpha virt. eigenvalues -- 2.13107 2.25215 2.38303 2.38303 2.38303 Alpha virt. eigenvalues -- 2.38965 2.38965 2.38965 2.45769 2.45769 Alpha virt. eigenvalues -- 2.45769 2.51451 2.51451 2.65047 4.51377 Alpha virt. eigenvalues -- 4.51377 4.51377 4.55536 4.56155 4.56155 Alpha virt. eigenvalues -- 4.56155 4.78708 4.78708 4.78708 4.90009 Alpha virt. eigenvalues -- 6.04764 6.04764 6.04764 6.05525 6.05525 Alpha virt. eigenvalues -- 6.05525 6.07987 6.07987 6.16630 6.70932 Alpha virt. eigenvalues -- 6.70932 6.70932 6.86093 6.86093 8.42647 Alpha virt. eigenvalues -- 8.42647 8.42647 10.49810 13.23159 13.23159 Alpha virt. eigenvalues -- 13.23159 13.24040 13.24040 13.24040 13.25943 Alpha virt. eigenvalues -- 13.25943 13.32606 14.50025 14.50025 14.50025 Alpha virt. eigenvalues -- 14.77688 14.77688 19.72169 21.19640 21.19640 Alpha virt. eigenvalues -- 21.19640 31.85500 31.85500 31.85500 31.99833 Alpha virt. eigenvalues -- 33.42410 33.42410 35.82569 43.53109 43.53109 Alpha virt. eigenvalues -- 43.53109 53.31933 53.31933 53.42692 53.56867 Alpha virt. eigenvalues -- 53.56867 53.56867 66.85952 74.79252 74.79252 Alpha virt. eigenvalues -- 74.79252 77.17338 77.17338 87.13951 87.13951 Alpha virt. eigenvalues -- 87.13951 140.64221 176.10448 176.10448 176.10448 Alpha virt. eigenvalues -- 288.36041 734.19126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 U 29.339678 0.224441 0.224441 0.224441 0.224441 0.224441 2 F 0.224441 8.984309 0.002581 0.002581 0.002581 0.002581 3 F 0.224441 0.002581 8.984309 0.002581 0.002581 -0.000130 4 F 0.224441 0.002581 0.002581 8.984309 -0.000130 0.002581 5 F 0.224441 0.002581 0.002581 -0.000130 8.984309 0.002581 6 F 0.224441 0.002581 -0.000130 0.002581 0.002581 8.984309 7 F 0.224441 -0.000130 0.002581 0.002581 0.002581 0.002581 7 1 U 0.224441 2 F -0.000130 3 F 0.002581 4 F 0.002581 5 F 0.002581 6 F 0.002581 7 F 8.984309 Mulliken charges: 1 1 U 1.313674 2 F -0.218946 3 F -0.218946 4 F -0.218946 5 F -0.218946 6 F -0.218946 7 F -0.218946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 U 1.313674 2 F -0.218946 3 F -0.218946 4 F -0.218946 5 F -0.218946 6 F -0.218946 7 F -0.218946 Electronic spatial extent (au): = 913.4603 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= -70.5964 YY= -70.5964 ZZ= -70.5964 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.4114 YYYY= -329.4114 ZZZZ= -329.4114 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.6006 XXZZ= -95.6006 YYZZ= -95.6006 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.779903362306D+02 E-N=-3.751352367166D+03 KE= 7.455325616189D+02 Symmetry AG KE= 3.105956273182D+02 Symmetry B1G KE= 2.663165345327D+01 Symmetry B2G KE= 2.663165345327D+01 Symmetry B3G KE= 2.663165345327D+01 Symmetry AU KE= 2.288923260612D-31 Symmetry B1U KE= 1.183473246470D+02 Symmetry B2U KE= 1.183473246470D+02 Symmetry B3U KE= 1.183473246470D+02 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2278 NPrTT= 9353 LenC2= 2189 LenP2D= 6611. LDataN: DoStor=T MaxTD1=10 Len= 848 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 92 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.022538725 3 9 0.000000000 0.022538725 0.000000000 4 9 -0.022538725 0.000000000 0.000000000 5 9 0.022538725 0.000000000 0.000000000 6 9 0.000000000 -0.022538725 0.000000000 7 9 0.000000000 0.000000000 -0.022538725 ------------------------------------------------------------------- Cartesian Forces: Max 0.022538725 RMS 0.012047455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022538725 RMS 0.009759554 Search for a local minimum. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.07780 0.08487 0.08487 0.09380 0.10138 Eigenvalues --- 0.12615 0.12615 0.19389 0.20546 0.20955 Eigenvalues --- 0.20955 0.20955 0.20955 0.20955 0.20955 RFO step: Lambda=-1.36555837D-02 EMin= 7.78004210D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04372505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.43D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74166 0.02254 0.00000 0.10098 0.10098 3.84264 R2 3.74166 0.02254 0.00000 0.10098 0.10098 3.84264 R3 3.74166 0.02254 0.00000 0.10098 0.10098 3.84264 R4 3.74166 0.02254 0.00000 0.10098 0.10098 3.84264 R5 3.74166 0.02254 0.00000 0.10098 0.10098 3.84264 R6 3.74166 0.02254 0.00000 0.10098 0.10098 3.84264 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 0.022539 0.000450 NO RMS Force 0.009760 0.000300 NO Maximum Displacement 0.100979 0.001800 NO RMS Displacement 0.043725 0.001200 NO Predicted change in Energy=-7.245518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.033436 3 9 0 0.000000 2.033436 0.000000 4 9 0 -2.033436 0.000000 0.000000 5 9 0 2.033436 0.000000 0.000000 6 9 0 0.000000 -2.033436 0.000000 7 9 0 0.000000 0.000000 -2.033436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 2.033436 0.000000 3 F 2.033436 2.875712 0.000000 4 F 2.033436 2.875712 2.875712 0.000000 5 F 2.033436 2.875712 2.875712 4.066871 0.000000 6 F 2.033436 2.875712 4.066871 2.875712 2.875712 7 F 2.033436 4.066871 2.875712 2.875712 2.875712 6 7 6 F 0.000000 7 F 2.875712 0.000000 Stoichiometry F6U Framework group OH[O(U),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.033436 3 9 0 0.000000 2.033436 0.000000 4 9 0 -2.033436 0.000000 0.000000 5 9 0 2.033436 0.000000 0.000000 6 9 0 0.000000 -2.033436 0.000000 7 9 0 0.000000 0.000000 -2.033436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6083451 1.6083451 1.6083451 Standard basis: SDD (6D, 10F) There are 61 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 18 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of B1G symmetry. There are 18 symmetry adapted basis functions of B2G symmetry. There are 18 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 31 symmetry adapted basis functions of B1U symmetry. There are 31 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 212 basis functions, 427 primitive gaussians, 212 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 660.1737738536 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2278 NPrTT= 9353 LenC2= 2165 LenP2D= 6515. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 212 RedAO= T EigKep= 6.54D-06 NBF= 61 18 18 18 4 31 31 31 NBsUse= 210 1.00D-06 EigRej= 9.90D-07 NBFU= 59 18 18 18 4 31 31 31 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) (A1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A1G) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (A1G) (EG) (EG) (EG) (EG) (EG) (EG) (A1G) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (A1G) (T2G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T2G) (T2G) (A2U) (A2U) (A2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) ExpMin= 2.34D-02 ExpMax= 1.21D+04 ExpMxC= 1.21D+04 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. 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) = -1076.55165973 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.4452 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2278 NPrTT= 9353 LenC2= 2165 LenP2D= 6515. LDataN: DoStor=T MaxTD1=10 Len= 848 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 92 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.009745617 3 9 0.000000000 -0.009745617 0.000000000 4 9 0.009745617 0.000000000 0.000000000 5 9 -0.009745617 0.000000000 0.000000000 6 9 0.000000000 0.009745617 0.000000000 7 9 0.000000000 0.000000000 0.009745617 ------------------------------------------------------------------- Cartesian Forces: Max 0.009745617 RMS 0.005209251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009745617 RMS 0.004219976 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.47D-03 DEPred=-7.25D-03 R= 4.78D-01 Trust test= 4.78D-01 RLast= 2.47D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07780 0.08487 0.08487 0.09380 0.10138 Eigenvalues --- 0.12615 0.12615 0.19389 0.20546 0.20955 Eigenvalues --- 0.20955 0.20955 0.20955 0.20955 0.31971 RFO step: Lambda= 0.00000000D+00 EMin= 7.78004210D-02 Quartic linear search produced a step of -0.32944. Iteration 1 RMS(Cart)= 0.01440479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.56D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84264 -0.00975 -0.03327 0.00000 -0.03327 3.80937 R2 3.84264 -0.00975 -0.03327 0.00000 -0.03327 3.80937 R3 3.84264 -0.00975 -0.03327 0.00000 -0.03327 3.80937 R4 3.84264 -0.00975 -0.03327 0.00000 -0.03327 3.80937 R5 3.84264 -0.00975 -0.03327 0.00000 -0.03327 3.80937 R6 3.84264 -0.00975 -0.03327 0.00000 -0.03327 3.80937 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 0.009746 0.000450 NO RMS Force 0.004220 0.000300 NO Maximum Displacement 0.033266 0.001800 NO RMS Displacement 0.014405 0.001200 NO Predicted change in Energy=-8.837703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.015832 3 9 0 0.000000 2.015832 0.000000 4 9 0 -2.015832 0.000000 0.000000 5 9 0 2.015832 0.000000 0.000000 6 9 0 0.000000 -2.015832 0.000000 7 9 0 0.000000 0.000000 -2.015832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 2.015832 0.000000 3 F 2.015832 2.850817 0.000000 4 F 2.015832 2.850817 2.850817 0.000000 5 F 2.015832 2.850817 2.850817 4.031664 0.000000 6 F 2.015832 2.850817 4.031664 2.850817 2.850817 7 F 2.015832 4.031664 2.850817 2.850817 2.850817 6 7 6 F 0.000000 7 F 2.850817 0.000000 Stoichiometry F6U Framework group OH[O(U),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.015832 3 9 0 0.000000 2.015832 0.000000 4 9 0 -2.015832 0.000000 0.000000 5 9 0 2.015832 0.000000 0.000000 6 9 0 0.000000 -2.015832 0.000000 7 9 0 0.000000 0.000000 -2.015832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6365585 1.6365585 1.6365585 Standard basis: SDD (6D, 10F) There are 61 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 18 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of B1G symmetry. There are 18 symmetry adapted basis functions of B2G symmetry. There are 18 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 31 symmetry adapted basis functions of B1U symmetry. There are 31 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 212 basis functions, 427 primitive gaussians, 212 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.9389336062 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2278 NPrTT= 9353 LenC2= 2177 LenP2D= 6551. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 212 RedAO= T EigKep= 6.54D-06 NBF= 61 18 18 18 4 31 31 31 NBsUse= 210 1.00D-06 EigRej= 9.88D-07 NBFU= 59 18 18 18 4 31 31 31 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) (A1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A1G) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (A1G) (EG) (EG) (EG) (EG) (EG) (EG) (A1G) (A1G) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (A1G) (T2G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T2G) (T2G) (A2U) (A2U) (A2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) ExpMin= 2.34D-02 ExpMax= 1.21D+04 ExpMxC= 1.21D+04 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. 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) = -1076.55264568 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.4448 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2278 NPrTT= 9353 LenC2= 2177 LenP2D= 6551. LDataN: DoStor=T MaxTD1=10 Len= 848 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 92 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000003644 3 9 0.000000000 0.000003644 0.000000000 4 9 -0.000003644 0.000000000 0.000000000 5 9 0.000003644 0.000000000 0.000000000 6 9 0.000000000 -0.000003644 0.000000000 7 9 0.000000000 0.000000000 -0.000003644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003644 RMS 0.000001948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003644 RMS 0.000001578 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.86D-04 DEPred=-8.84D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 5.0454D-01 2.4446D-01 Trust test= 1.12D+00 RLast= 8.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07780 0.08487 0.08487 0.09380 0.10138 Eigenvalues --- 0.12615 0.12615 0.19389 0.20546 0.20955 Eigenvalues --- 0.20955 0.20955 0.20955 0.20955 0.29307 RFO step: Lambda= 0.00000000D+00 EMin= 7.78004210D-02 Quartic linear search produced a step of -0.00036. Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80937 0.00000 0.00001 0.00000 0.00001 3.80938 R2 3.80937 0.00000 0.00001 0.00000 0.00001 3.80938 R3 3.80937 0.00000 0.00001 0.00000 0.00001 3.80938 R4 3.80937 0.00000 0.00001 0.00000 0.00001 3.80938 R5 3.80937 0.00000 0.00001 0.00000 0.00001 3.80938 R6 3.80937 0.00000 0.00001 0.00000 0.00001 3.80938 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 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.357357D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0158 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0158 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0158 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0158 -DE/DX = 0.0 ! ! R5 R(1,6) 2.0158 -DE/DX = 0.0 ! ! R6 R(1,7) 2.0158 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,7) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,5,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,7,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,7,5) 90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,6) -90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.015832 3 9 0 0.000000 2.015832 0.000000 4 9 0 -2.015832 0.000000 0.000000 5 9 0 2.015832 0.000000 0.000000 6 9 0 0.000000 -2.015832 0.000000 7 9 0 0.000000 0.000000 -2.015832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 2.015832 0.000000 3 F 2.015832 2.850817 0.000000 4 F 2.015832 2.850817 2.850817 0.000000 5 F 2.015832 2.850817 2.850817 4.031664 0.000000 6 F 2.015832 2.850817 4.031664 2.850817 2.850817 7 F 2.015832 4.031664 2.850817 2.850817 2.850817 6 7 6 F 0.000000 7 F 2.850817 0.000000 Stoichiometry F6U Framework group OH[O(U),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.015832 3 9 0 0.000000 2.015832 0.000000 4 9 0 -2.015832 0.000000 0.000000 5 9 0 2.015832 0.000000 0.000000 6 9 0 0.000000 -2.015832 0.000000 7 9 0 0.000000 0.000000 -2.015832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6365585 1.6365585 1.6365585 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (T1U) (T1U) (T1U) (A1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T2U) (T2U) (T2U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -24.75401 -24.75401 -24.75401 -24.75401 -24.75400 Alpha occ. eigenvalues -- -24.75400 -12.22956 -7.66086 -7.66086 -7.66086 Alpha occ. eigenvalues -- -4.04480 -4.04480 -4.04439 -4.04439 -4.04439 Alpha occ. eigenvalues -- -2.03943 -1.28485 -1.28485 -1.28485 -1.22917 Alpha occ. eigenvalues -- -1.22917 -1.21246 -0.99781 -0.99781 -0.99781 Alpha occ. eigenvalues -- -0.54100 -0.54100 -0.52274 -0.52274 -0.52274 Alpha occ. eigenvalues -- -0.50871 -0.50871 -0.50871 -0.49534 -0.49177 Alpha occ. eigenvalues -- -0.49177 -0.49177 -0.45942 -0.45942 -0.45942 Alpha occ. eigenvalues -- -0.44502 -0.44502 -0.44502 Alpha virt. eigenvalues -- -0.25296 -0.23279 -0.23279 -0.23279 -0.19495 Alpha virt. eigenvalues -- -0.19495 -0.19495 -0.01925 -0.00868 -0.00868 Alpha virt. eigenvalues -- -0.00868 0.02605 0.02605 0.02605 0.11101 Alpha virt. eigenvalues -- 0.18750 0.18750 0.21849 0.21849 0.21849 Alpha virt. eigenvalues -- 0.24634 0.24634 0.24634 0.32191 0.33240 Alpha virt. eigenvalues -- 0.33240 0.44434 0.45471 0.45471 0.45471 Alpha virt. eigenvalues -- 0.51639 0.51639 0.51639 0.67822 0.67822 Alpha virt. eigenvalues -- 0.67822 0.87444 0.87734 0.87734 0.87734 Alpha virt. eigenvalues -- 0.90812 0.90812 0.90812 0.92191 0.92191 Alpha virt. eigenvalues -- 1.03996 1.03996 1.03996 1.08567 1.10401 Alpha virt. eigenvalues -- 1.10401 1.10401 1.12403 1.12403 1.12403 Alpha virt. eigenvalues -- 1.21652 1.21652 1.21652 1.34465 1.35939 Alpha virt. eigenvalues -- 1.35939 1.35939 1.49469 1.49469 1.49469 Alpha virt. eigenvalues -- 1.69459 1.69459 1.69459 1.79331 1.79331 Alpha virt. eigenvalues -- 1.93370 2.07150 2.07150 2.13109 2.13109 Alpha virt. eigenvalues -- 2.13109 2.24922 2.36862 2.36862 2.36862 Alpha virt. eigenvalues -- 2.37606 2.37606 2.37606 2.44842 2.44842 Alpha virt. eigenvalues -- 2.44842 2.49126 2.49126 2.62377 4.49859 Alpha virt. eigenvalues -- 4.49859 4.49859 4.54160 4.54998 4.54998 Alpha virt. eigenvalues -- 4.54998 4.74998 4.74998 4.74998 4.89956 Alpha virt. eigenvalues -- 6.03132 6.03132 6.03132 6.03903 6.03903 Alpha virt. eigenvalues -- 6.03903 6.06160 6.06160 6.14276 6.69382 Alpha virt. eigenvalues -- 6.69382 6.69382 6.83572 6.83572 8.40933 Alpha virt. eigenvalues -- 8.40933 8.40933 10.48937 13.21433 13.21433 Alpha virt. eigenvalues -- 13.21433 13.22293 13.22293 13.22293 13.23908 Alpha virt. eigenvalues -- 13.23908 13.30196 14.48017 14.48017 14.48017 Alpha virt. eigenvalues -- 14.76067 14.76067 19.70894 21.17689 21.17689 Alpha virt. eigenvalues -- 21.17689 31.80958 31.80958 31.80958 31.97915 Alpha virt. eigenvalues -- 33.38813 33.38813 35.80748 43.50978 43.50978 Alpha virt. eigenvalues -- 43.50978 53.31426 53.31426 53.39849 53.55778 Alpha virt. eigenvalues -- 53.55778 53.55778 66.83899 74.73436 74.73436 Alpha virt. eigenvalues -- 74.73436 77.12137 77.12137 87.11091 87.11091 Alpha virt. eigenvalues -- 87.11091 140.62276 176.06371 176.06371 176.06371 Alpha virt. eigenvalues -- 288.34131 734.17125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 U 29.209888 0.233793 0.233793 0.233793 0.233793 0.233793 2 F 0.233793 8.989381 0.002037 0.002037 0.002037 0.002037 3 F 0.233793 0.002037 8.989381 0.002037 0.002037 -0.000096 4 F 0.233793 0.002037 0.002037 8.989381 -0.000096 0.002037 5 F 0.233793 0.002037 0.002037 -0.000096 8.989381 0.002037 6 F 0.233793 0.002037 -0.000096 0.002037 0.002037 8.989381 7 F 0.233793 -0.000096 0.002037 0.002037 0.002037 0.002037 7 1 U 0.233793 2 F -0.000096 3 F 0.002037 4 F 0.002037 5 F 0.002037 6 F 0.002037 7 F 8.989381 Mulliken charges: 1 1 U 1.387351 2 F -0.231225 3 F -0.231225 4 F -0.231225 5 F -0.231225 6 F -0.231225 7 F -0.231225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 U 1.387351 2 F -0.231225 3 F -0.231225 4 F -0.231225 5 F -0.231225 6 F -0.231225 7 F -0.231225 Electronic spatial extent (au): = 942.4292 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= -71.2057 YY= -71.2057 ZZ= -71.2057 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= -341.6941 YYYY= -341.6941 ZZZZ= -341.6941 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -98.8919 XXZZ= -98.8919 YYZZ= -98.8919 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.659389336062D+02 E-N=-3.726559752096D+03 KE= 7.451015132398D+02 Symmetry AG KE= 3.103967975276D+02 Symmetry B1G KE= 2.663182843397D+01 Symmetry B2G KE= 2.663182843397D+01 Symmetry B3G KE= 2.663182843397D+01 Symmetry AU KE= 2.297568383228D-31 Symmetry B1U KE= 1.182697434701D+02 Symmetry B2U KE= 1.182697434701D+02 Symmetry B3U KE= 1.182697434701D+02 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RB3LYP|SDD|F6U1|MH5015|03-Mar-2017 |0||# opt freq=noraman b3lyp/sdd geom=connectivity integral=grid=ultra fine||UF6 optimisation||0,1|U,0.,0.,0.|F,0.,0.,2.0158317798|F,0.,2.015 8317798,0.|F,-2.0158317798,0.,0.|F,2.0158317798,0.,0.|F,0.,-2.01583177 98,0.|F,0.,0.,-2.0158317798||Version=EM64W-G09RevD.01|State=1-A1G|HF=- 1076.5526457|RMSD=2.530e-009|RMSF=1.948e-006|Dipole=0.,0.,0.|Quadrupol e=0.,0.,0.,0.,0.,0.|PG=OH [O(U1),3C4(F1.F1)]||@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 18 minutes 24.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 12:07:26 2017. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/SDD Freq --------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=17,6=7,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\005-computational\mh5015_uf6_optimisation_2.chk" ---------------- UF6 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. U,0,0.,0.,0. F,0,0.,0.,2.0158317798 F,0,0.,2.0158317798,0. F,0,-2.0158317798,0.,0. F,0,2.0158317798,0.,0. F,0,0.,-2.0158317798,0. F,0,0.,0.,-2.0158317798 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0158 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0158 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.0158 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.0158 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.0158 calculate D2E/DX2 analytically ! ! R6 R(1,7) 2.0158 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 90.0 calculate D2E/DX2 analytically ! ! A10 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 90.0 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 90.0 calculate D2E/DX2 analytically ! ! A13 L(2,1,7,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(3,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(4,1,5,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(2,1,7,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A17 L(3,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A18 L(4,1,5,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,4) -90.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,5) 90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,6) -90.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,6) 90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.015832 3 9 0 0.000000 2.015832 0.000000 4 9 0 -2.015832 0.000000 0.000000 5 9 0 2.015832 0.000000 0.000000 6 9 0 0.000000 -2.015832 0.000000 7 9 0 0.000000 0.000000 -2.015832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 2.015832 0.000000 3 F 2.015832 2.850817 0.000000 4 F 2.015832 2.850817 2.850817 0.000000 5 F 2.015832 2.850817 2.850817 4.031664 0.000000 6 F 2.015832 2.850817 4.031664 2.850817 2.850817 7 F 2.015832 4.031664 2.850817 2.850817 2.850817 6 7 6 F 0.000000 7 F 2.850817 0.000000 Stoichiometry F6U Framework group OH[O(U),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.015832 3 9 0 0.000000 2.015832 0.000000 4 9 0 -2.015832 0.000000 0.000000 5 9 0 2.015832 0.000000 0.000000 6 9 0 0.000000 -2.015832 0.000000 7 9 0 0.000000 0.000000 -2.015832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6365585 1.6365585 1.6365585 Standard basis: SDD (6D, 10F) There are 61 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 18 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of B1G symmetry. There are 18 symmetry adapted basis functions of B2G symmetry. There are 18 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 31 symmetry adapted basis functions of B1U symmetry. There are 31 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 212 basis functions, 427 primitive gaussians, 212 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.9389336062 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2278 NPrTT= 9353 LenC2= 2177 LenP2D= 6551. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 212 RedAO= T EigKep= 6.54D-06 NBF= 61 18 18 18 4 31 31 31 NBsUse= 210 1.00D-06 EigRej= 9.88D-07 NBFU= 59 18 18 18 4 31 31 31 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) (A1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T2U) (T2U) (T2U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) 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. DSYEVD-2 returned Info= 1859 IAlg= 4 N= 59 NDim= 210 NE2= 1277574 trying DSYEV. SCF Done: E(RB3LYP) = -1076.55264568 A.U. after 2 cycles NFock= 2 Conv=0.31D-08 -V/T= 2.4448 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 210 NBasis= 212 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 210 NOA= 43 NOB= 43 NVA= 167 NVB= 167 **** Warning!!: The largest alpha MO coefficient is 0.40187331D+03 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2278 NPrTT= 9353 LenC2= 2177 LenP2D= 6551. LDataN: DoStor=T MaxTD1=10 Len= 848 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. 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= 7.98D-14 1.11D-08 XBig12= 5.55D+01 3.10D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.98D-14 1.11D-08 XBig12= 2.17D+01 1.29D+00. 9 vectors produced by pass 2 Test12= 7.98D-14 1.11D-08 XBig12= 2.15D+00 3.92D-01. 9 vectors produced by pass 3 Test12= 7.98D-14 1.11D-08 XBig12= 1.56D-01 1.04D-01. 9 vectors produced by pass 4 Test12= 7.98D-14 1.11D-08 XBig12= 1.88D-02 6.26D-02. 9 vectors produced by pass 5 Test12= 7.98D-14 1.11D-08 XBig12= 1.43D-03 1.18D-02. 9 vectors produced by pass 6 Test12= 7.98D-14 1.11D-08 XBig12= 5.30D-05 1.71D-03. 9 vectors produced by pass 7 Test12= 7.98D-14 1.11D-08 XBig12= 1.98D-06 4.48D-04. 4 vectors produced by pass 8 Test12= 7.98D-14 1.11D-08 XBig12= 1.25D-08 4.12D-05. 4 vectors produced by pass 9 Test12= 7.98D-14 1.11D-08 XBig12= 9.04D-11 2.17D-06. 2 vectors produced by pass 10 Test12= 7.98D-14 1.11D-08 XBig12= 2.09D-12 4.93D-07. 1 vectors produced by pass 11 Test12= 7.98D-14 1.11D-08 XBig12= 4.88D-14 7.33D-08. 1 vectors produced by pass 12 Test12= 7.98D-14 1.11D-08 XBig12= 5.25D-15 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 84 with 9 vectors. Isotropic polarizability for W= 0.000000 47.26 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 (T1U) (T1U) (T1U) (A1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) Virtual (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T2U) (T2U) (T2U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -24.75401 -24.75401 -24.75401 -24.75401 -24.75400 Alpha occ. eigenvalues -- -24.75400 -12.22956 -7.66086 -7.66086 -7.66086 Alpha occ. eigenvalues -- -4.04480 -4.04480 -4.04439 -4.04439 -4.04439 Alpha occ. eigenvalues -- -2.03943 -1.28485 -1.28485 -1.28485 -1.22917 Alpha occ. eigenvalues -- -1.22917 -1.21246 -0.99781 -0.99781 -0.99781 Alpha occ. eigenvalues -- -0.54100 -0.54100 -0.52274 -0.52274 -0.52274 Alpha occ. eigenvalues -- -0.50871 -0.50871 -0.50871 -0.49534 -0.49177 Alpha occ. eigenvalues -- -0.49177 -0.49177 -0.45942 -0.45942 -0.45942 Alpha occ. eigenvalues -- -0.44502 -0.44502 -0.44502 Alpha virt. eigenvalues -- -0.25296 -0.23279 -0.23279 -0.23279 -0.19495 Alpha virt. eigenvalues -- -0.19495 -0.19495 -0.01925 -0.00868 -0.00868 Alpha virt. eigenvalues -- -0.00868 0.02605 0.02605 0.02605 0.11101 Alpha virt. eigenvalues -- 0.18750 0.18750 0.21849 0.21849 0.21849 Alpha virt. eigenvalues -- 0.24634 0.24634 0.24634 0.32191 0.33240 Alpha virt. eigenvalues -- 0.33240 0.44434 0.45471 0.45471 0.45471 Alpha virt. eigenvalues -- 0.51639 0.51639 0.51639 0.67822 0.67822 Alpha virt. eigenvalues -- 0.67822 0.87444 0.87734 0.87734 0.87734 Alpha virt. eigenvalues -- 0.90812 0.90812 0.90812 0.92191 0.92191 Alpha virt. eigenvalues -- 1.03996 1.03996 1.03996 1.08567 1.10401 Alpha virt. eigenvalues -- 1.10401 1.10401 1.12403 1.12403 1.12403 Alpha virt. eigenvalues -- 1.21652 1.21652 1.21652 1.34465 1.35939 Alpha virt. eigenvalues -- 1.35939 1.35939 1.49469 1.49469 1.49469 Alpha virt. eigenvalues -- 1.69459 1.69459 1.69459 1.79331 1.79331 Alpha virt. eigenvalues -- 1.93370 2.07150 2.07150 2.13109 2.13109 Alpha virt. eigenvalues -- 2.13109 2.24922 2.36862 2.36862 2.36862 Alpha virt. eigenvalues -- 2.37606 2.37606 2.37606 2.44842 2.44842 Alpha virt. eigenvalues -- 2.44842 2.49126 2.49126 2.62377 4.49859 Alpha virt. eigenvalues -- 4.49859 4.49859 4.54160 4.54998 4.54998 Alpha virt. eigenvalues -- 4.54998 4.74998 4.74998 4.74998 4.89956 Alpha virt. eigenvalues -- 6.03132 6.03132 6.03132 6.03903 6.03903 Alpha virt. eigenvalues -- 6.03903 6.06160 6.06160 6.14276 6.69382 Alpha virt. eigenvalues -- 6.69382 6.69382 6.83572 6.83572 8.40933 Alpha virt. eigenvalues -- 8.40933 8.40933 10.48937 13.21433 13.21433 Alpha virt. eigenvalues -- 13.21433 13.22293 13.22293 13.22293 13.23908 Alpha virt. eigenvalues -- 13.23908 13.30196 14.48017 14.48017 14.48017 Alpha virt. eigenvalues -- 14.76067 14.76067 19.70894 21.17689 21.17689 Alpha virt. eigenvalues -- 21.17689 31.80958 31.80958 31.80958 31.97915 Alpha virt. eigenvalues -- 33.38813 33.38813 35.80748 43.50978 43.50978 Alpha virt. eigenvalues -- 43.50978 53.31426 53.31426 53.39849 53.55778 Alpha virt. eigenvalues -- 53.55778 53.55778 66.83899 74.73436 74.73436 Alpha virt. eigenvalues -- 74.73436 77.12137 77.12137 87.11091 87.11091 Alpha virt. eigenvalues -- 87.11091 140.62276 176.06371 176.06371 176.06371 Alpha virt. eigenvalues -- 288.34131 734.17125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 U 29.209888 0.233794 0.233794 0.233794 0.233794 0.233794 2 F 0.233794 8.989381 0.002037 0.002037 0.002037 0.002037 3 F 0.233794 0.002037 8.989381 0.002037 0.002037 -0.000096 4 F 0.233794 0.002037 0.002037 8.989381 -0.000096 0.002037 5 F 0.233794 0.002037 0.002037 -0.000096 8.989381 0.002037 6 F 0.233794 0.002037 -0.000096 0.002037 0.002037 8.989381 7 F 0.233794 -0.000096 0.002037 0.002037 0.002037 0.002037 7 1 U 0.233794 2 F -0.000096 3 F 0.002037 4 F 0.002037 5 F 0.002037 6 F 0.002037 7 F 8.989381 Mulliken charges: 1 1 U 1.387351 2 F -0.231225 3 F -0.231225 4 F -0.231225 5 F -0.231225 6 F -0.231225 7 F -0.231225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 U 1.387351 2 F -0.231225 3 F -0.231225 4 F -0.231225 5 F -0.231225 6 F -0.231225 7 F -0.231225 APT charges: 1 1 U 3.504696 2 F -0.584116 3 F -0.584116 4 F -0.584116 5 F -0.584116 6 F -0.584116 7 F -0.584116 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 U 3.504696 2 F -0.584116 3 F -0.584116 4 F -0.584116 5 F -0.584116 6 F -0.584116 7 F -0.584116 Electronic spatial extent (au): = 942.4292 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= -71.2057 YY= -71.2057 ZZ= -71.2057 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= -341.6941 YYYY= -341.6941 ZZZZ= -341.6941 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -98.8919 XXZZ= -98.8919 YYZZ= -98.8919 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.659389336062D+02 E-N=-3.726559760356D+03 KE= 7.451015136809D+02 Symmetry AG KE= 3.103967972762D+02 Symmetry B1G KE= 2.663182829218D+01 Symmetry B2G KE= 2.663182829218D+01 Symmetry B3G KE= 2.663182829218D+01 Symmetry AU KE= 2.297569214390D-31 Symmetry B1U KE= 1.182697438427D+02 Symmetry B2U KE= 1.182697438427D+02 Symmetry B3U KE= 1.182697438427D+02 Exact polarizability: 47.259 0.000 47.259 0.000 0.000 47.259 Approx polarizability: 85.307 0.000 85.307 0.000 0.000 85.307 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2278 NPrTT= 9353 LenC2= 2177 LenP2D= 6551. LDataN: DoStor=T MaxTD1=11 Len= 1166 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. 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 --- -1.6247 -1.6247 -1.6247 0.0001 0.0003 0.0005 Low frequencies --- 135.8382 135.8382 135.8382 Diagonal vibrational polarizability: 26.4349532 26.4349532 26.4349532 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 T2U T2U T2U Frequencies -- 135.8382 135.8382 135.8382 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.2065 0.2065 0.2065 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 0.49 0.00 0.00 0.10 0.00 0.00 0.00 0.50 0.00 3 9 -0.49 0.00 -0.10 -0.10 0.00 0.49 0.00 0.00 0.00 4 9 0.00 0.00 0.10 0.00 0.00 -0.49 0.00 -0.50 0.00 5 9 0.00 0.00 0.10 0.00 0.00 -0.49 0.00 -0.50 0.00 6 9 -0.49 0.00 -0.10 -0.10 0.00 0.49 0.00 0.00 0.00 7 9 0.49 0.00 0.00 0.10 0.00 0.00 0.00 0.50 0.00 4 5 6 T1U T1U T1U Frequencies -- 181.0266 181.0266 181.0266 Red. masses -- 22.5916 22.5916 22.5916 Frc consts -- 0.4362 0.4362 0.4362 IR Inten -- 15.2170 15.2170 15.2170 Atom AN X Y Z X Y Z X Y Z 1 92 -0.01 0.00 0.13 0.00 0.13 0.00 0.13 0.00 0.01 2 9 0.03 0.00 0.16 0.00 -0.48 0.00 -0.48 0.00 0.01 3 9 0.03 0.00 -0.48 0.00 0.16 0.00 -0.48 0.00 -0.03 4 9 -0.01 0.00 -0.48 0.00 -0.48 0.00 0.16 0.00 -0.03 5 9 -0.01 0.00 -0.48 0.00 -0.48 0.00 0.16 0.00 -0.03 6 9 0.03 0.00 -0.48 0.00 0.16 0.00 -0.48 0.00 -0.03 7 9 0.03 0.00 0.16 0.00 -0.48 0.00 -0.48 0.00 0.01 7 8 9 T2G T2G T2G Frequencies -- 196.1809 196.1809 196.1809 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.4308 0.4308 0.4308 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 0.50 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.00 3 9 0.00 0.00 0.00 0.50 0.00 -0.01 0.01 0.00 0.50 4 9 0.00 0.00 -0.50 0.00 -0.50 0.00 0.00 -0.01 0.00 5 9 0.00 0.00 0.50 0.00 0.50 0.00 0.00 0.01 0.00 6 9 0.00 0.00 0.00 -0.50 0.00 0.01 -0.01 0.00 -0.50 7 9 -0.50 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.00 10 11 12 EG EG T1U Frequencies -- 545.2912 545.2912 618.6787 Red. masses -- 18.9984 18.9984 22.0631 Frc consts -- 3.3283 3.3283 4.9756 IR Inten -- 0.0000 0.0000 198.2542 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 0.09 0.00 0.08 2 9 0.00 0.00 0.49 0.00 0.00 -0.31 -0.01 0.00 -0.46 3 9 0.00 0.02 0.00 0.00 0.58 0.00 -0.01 0.00 -0.01 4 9 0.51 0.00 0.00 0.27 0.00 0.00 -0.53 0.00 -0.01 5 9 -0.51 0.00 0.00 -0.27 0.00 0.00 -0.53 0.00 -0.01 6 9 0.00 -0.02 0.00 0.00 -0.58 0.00 -0.01 0.00 -0.01 7 9 0.00 0.00 -0.49 0.00 0.00 0.31 -0.01 0.00 -0.46 13 14 15 T1U T1U A1G Frequencies -- 618.6787 618.6787 651.9492 Red. masses -- 22.0631 22.0631 18.9984 Frc consts -- 4.9756 4.9756 4.7577 IR Inten -- 198.2542 198.2542 0.0000 Atom AN X Y Z X Y Z X Y Z 1 92 0.00 0.12 0.00 -0.08 0.00 0.09 0.00 0.00 0.00 2 9 0.00 -0.02 0.00 0.01 0.00 -0.53 0.00 0.00 -0.41 3 9 0.00 -0.70 0.00 0.01 0.00 -0.01 0.00 -0.41 0.00 4 9 0.00 -0.02 0.00 0.46 0.00 -0.01 0.41 0.00 0.00 5 9 0.00 -0.02 0.00 0.46 0.00 -0.01 -0.41 0.00 0.00 6 9 0.00 -0.70 0.00 0.01 0.00 -0.01 0.00 0.41 0.00 7 9 0.00 -0.02 0.00 0.01 0.00 -0.53 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 -- 1102.766101102.766101102.76610 X 0.77340 0.00000 -0.63392 Y 0.63392 0.00000 0.77340 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07854 0.07854 0.07854 Rotational constants (GHZ): 1.63656 1.63656 1.63656 Zero-point vibrational energy 30730.3 (Joules/Mol) 7.34472 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.44 195.44 195.44 260.46 260.46 (Kelvin) 260.46 282.26 282.26 282.26 784.55 784.55 890.14 890.14 890.14 938.01 Zero-point correction= 0.011705 (Hartree/Particle) Thermal correction to Energy= 0.020984 Thermal correction to Enthalpy= 0.021928 Thermal correction to Gibbs Free Energy= -0.021126 Sum of electronic and zero-point Energies= -1076.540941 Sum of electronic and thermal Energies= -1076.531661 Sum of electronic and thermal Enthalpies= -1076.530717 Sum of electronic and thermal Free Energies= -1076.573772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.168 29.048 90.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.470 Rotational 0.889 2.981 22.370 Vibrational 11.390 23.086 24.777 Vibration 1 0.614 1.918 2.862 Vibration 2 0.614 1.918 2.862 Vibration 3 0.614 1.918 2.862 Vibration 4 0.630 1.866 2.318 Vibration 5 0.630 1.866 2.318 Vibration 6 0.630 1.866 2.318 Vibration 7 0.636 1.845 2.169 Vibration 8 0.636 1.845 2.169 Vibration 9 0.636 1.845 2.169 Vibration 10 0.900 1.150 0.554 Vibration 11 0.900 1.150 0.554 Vibration 12 0.979 0.992 0.419 Vibration 13 0.979 0.992 0.419 Vibration 14 0.979 0.992 0.419 Q Log10(Q) Ln(Q) Total Bot 0.521614D+10 9.717349 22.375023 Total V=0 0.126200D+16 15.101058 34.771471 Vib (Bot) 0.116317D-02 -2.934357 -6.756606 Vib (Bot) 1 0.149855D+01 0.175672 0.404500 Vib (Bot) 2 0.149855D+01 0.175672 0.404500 Vib (Bot) 3 0.149855D+01 0.175672 0.404500 Vib (Bot) 4 0.110912D+01 0.044977 0.103563 Vib (Bot) 5 0.110912D+01 0.044977 0.103563 Vib (Bot) 6 0.110912D+01 0.044977 0.103563 Vib (Bot) 7 0.101786D+01 0.007686 0.017699 Vib (Bot) 8 0.101786D+01 0.007686 0.017699 Vib (Bot) 9 0.101786D+01 0.007686 0.017699 Vib (Bot) 10 0.289095D+00 -0.538959 -1.241000 Vib (Bot) 11 0.289095D+00 -0.538959 -1.241000 Vib (Bot) 12 0.236705D+00 -0.625792 -1.440939 Vib (Bot) 13 0.236705D+00 -0.625792 -1.440939 Vib (Bot) 14 0.236705D+00 -0.625792 -1.440939 Vib (V=0) 0.281418D+03 2.449352 5.639842 Vib (V=0) 1 0.207977D+01 0.318014 0.732255 Vib (V=0) 2 0.207977D+01 0.318014 0.732255 Vib (V=0) 3 0.207977D+01 0.318014 0.732255 Vib (V=0) 4 0.171661D+01 0.234671 0.540351 Vib (V=0) 5 0.171661D+01 0.234671 0.540351 Vib (V=0) 6 0.171661D+01 0.234671 0.540351 Vib (V=0) 7 0.163403D+01 0.213261 0.491051 Vib (V=0) 8 0.163403D+01 0.213261 0.491051 Vib (V=0) 9 0.163403D+01 0.213261 0.491051 Vib (V=0) 10 0.107756D+01 0.032442 0.074700 Vib (V=0) 11 0.107756D+01 0.032442 0.074700 Vib (V=0) 12 0.105320D+01 0.022511 0.051832 Vib (V=0) 13 0.105320D+01 0.022511 0.051832 Vib (V=0) 14 0.105320D+01 0.022511 0.051832 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259624D+09 8.414345 19.374746 Rotational 0.172727D+05 4.237360 9.756883 ***** 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 0.000003617 3 9 0.000000000 0.000003617 0.000000000 4 9 -0.000003617 0.000000000 0.000000000 5 9 0.000003617 0.000000000 0.000000000 6 9 0.000000000 -0.000003617 0.000000000 7 9 0.000000000 0.000000000 -0.000003617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001934 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003617 RMS 0.000001566 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.03105 0.03369 0.03784 0.04625 0.04632 Eigenvalues --- 0.05019 0.06182 0.08007 0.08465 0.21378 Eigenvalues --- 0.21378 0.23468 0.23470 0.23476 0.30559 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.98D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80937 0.00000 0.00000 0.00001 0.00001 3.80938 R2 3.80937 0.00000 0.00000 0.00001 0.00001 3.80938 R3 3.80937 0.00000 0.00000 0.00001 0.00001 3.80938 R4 3.80937 0.00000 0.00000 0.00001 0.00001 3.80938 R5 3.80937 0.00000 0.00000 0.00001 0.00001 3.80938 R6 3.80937 0.00000 0.00000 0.00001 0.00001 3.80938 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 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.284650D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0158 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0158 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0158 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0158 -DE/DX = 0.0 ! ! R5 R(1,6) 2.0158 -DE/DX = 0.0 ! ! R6 R(1,7) 2.0158 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,7) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,5,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,7,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,7,5) 90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,6) -90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RB3LYP|SDD|F6U1|MH5015|03-Mar-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/SDD Freq||U F6 optimisation||0,1|U,0.,0.,0.|F,0.,0.,2.0158317798|F,0.,2.0158317798 ,0.|F,-2.0158317798,0.,0.|F,2.0158317798,0.,0.|F,0.,-2.0158317798,0.|F ,0.,0.,-2.0158317798||Version=EM64W-G09RevD.01|State=1-A1G|HF=-1076.55 26457|RMSD=3.089e-009|RMSF=1.934e-006|ZeroPoint=0.0117046|Thermal=0.02 09843|Dipole=0.,0.,0.|DipoleDeriv=3.5046959,0.,0.,0.,3.5046959,0.,0.,0 .,3.5046959,-0.2768853,0.,0.,0.,-0.2768853,0.,0.,0.,-1.1985773,-0.2768 853,0.,0.,0.,-1.1985773,0.,0.,0.,-0.2768853,-1.1985773,0.,0.,0.,-0.276 8853,0.,0.,0.,-0.2768853,-1.1985773,0.,0.,0.,-0.2768853,0.,0.,0.,-0.27 68853,-0.2768853,0.,0.,0.,-1.1985773,0.,0.,0.,-0.2768853,-0.2768853,0. ,0.,0.,-0.2768853,0.,0.,0.,-1.1985773|Polar=47.2589654,0.,47.2589654,0 .,0.,47.2589654|PG=OH [O(U1),3C4(F1.F1)]|NImag=0||0.57154658,0.,0.5715 4658,0.,0.,0.57154658,-0.02226733,0.,0.,0.01493689,0.,-0.02226733,0.,0 .,0.01493689,0.,0.,-0.24123862,0.,0.,0.23935533,-0.02226733,0.,0.,0.00 138648,0.,0.,0.01493689,0.,-0.24123862,0.,0.,0.00172752,0.01530143,0., 0.23935533,0.,0.,-0.02226733,0.,0.00691818,0.00172752,0.,0.,0.01493689 ,-0.24123862,0.,0.,0.00172752,0.,-0.01530143,0.00172752,-0.01530143,0. ,0.23935533,0.,-0.02226733,0.,0.,0.00138648,0.,-0.00691818,0.00172752, 0.,0.,0.01493689,0.,0.,-0.02226733,-0.00691818,0.,0.00172752,0.,0.,0.0 0138648,0.,0.,0.01493689,-0.24123862,0.,0.,0.00172752,0.,0.01530143,0. 00172752,0.01530143,0.,-0.00502679,0.,0.,0.23935533,0.,-0.02226733,0., 0.,0.00138648,0.,0.00691818,0.00172752,0.,0.,0.00110244,0.,0.,0.014936 89,0.,0.,-0.02226733,0.00691818,0.,0.00172752,0.,0.,0.00138648,0.,0.,0 .00110244,0.,0.,0.01493689,-0.02226733,0.,0.,0.00138648,0.,0.,0.001102 44,0.,0.,0.00172752,0.00691818,0.,0.00172752,-0.00691818,0.,0.01493689 ,0.,-0.24123862,0.,0.,0.00172752,-0.01530143,0.,-0.00502679,0.,0.01530 143,0.00172752,0.,-0.01530143,0.00172752,0.,0.,0.23935533,0.,0.,-0.022 26733,0.,-0.00691818,0.00172752,0.,0.,0.00110244,0.,0.,0.00138648,0.,0 .,0.00138648,0.,0.,0.01493689,-0.02226733,0.,0.,0.00110244,0.,0.,0.001 38648,0.,0.,0.00172752,0.,0.00691818,0.00172752,0.,-0.00691818,0.00138 648,0.,0.,0.01493689,0.,-0.02226733,0.,0.,0.00110244,0.,0.,0.00172752, -0.00691818,0.,0.00138648,0.,0.,0.00138648,0.,0.,0.00172752,0.00691818 ,0.,0.01493689,0.,0.,-0.24123862,0.,0.,-0.00502679,0.,-0.01530143,0.00 172752,0.01530143,0.,0.00172752,-0.01530143,0.,0.00172752,0.,0.0153014 3,0.00172752,0.,0.,0.23935533||0.,0.,0.,0.,0.,-0.00000362,0.,-0.000003 62,0.,0.00000362,0.,0.,-0.00000362,0.,0.,0.,0.00000362,0.,0.,0.,0.0000 0362|||@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 11 minutes 41.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 12:19:07 2017.