Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6708. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tr1318\Term 2\Mol Model 2\SBF5\SbF5_Optimised_DGDZVP.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/dgdzvp pop=(nbo,full) 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=27,6=1,11=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=3,28=1,40=1/1,7; 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=27,6=1,11=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=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- SbF5 Optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Sb 0. 0. 0. F -1.72339 0.995 0. F 0. 0. 1.99 F 1.72339 0.995 0. F 0. -1.99 0. F 0. 0. -1.99 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.99 estimate D2E/DX2 ! ! R2 R(1,3) 1.99 estimate D2E/DX2 ! ! R3 R(1,4) 1.99 estimate D2E/DX2 ! ! R4 R(1,5) 1.99 estimate D2E/DX2 ! ! R5 R(1,6) 1.99 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 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(4,1,5) 120.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A10 L(3,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,6,2,-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(2,1,5,4) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 120.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -120.0 estimate D2E/DX2 ! ! D6 D(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 -1.723391 0.995000 0.000000 3 9 0 0.000000 0.000000 1.990000 4 9 0 1.723391 0.995000 0.000000 5 9 0 0.000000 -1.990000 0.000000 6 9 0 0.000000 0.000000 -1.990000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.990000 0.000000 3 F 1.990000 2.814285 0.000000 4 F 1.990000 3.446781 2.814285 0.000000 5 F 1.990000 3.446781 2.814285 3.446781 0.000000 6 F 1.990000 2.814285 3.980000 2.814285 2.814285 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.990000 0.000000 3 9 0 0.000000 0.000000 1.990000 4 9 0 1.723391 -0.995000 0.000000 5 9 0 -1.723391 -0.995000 0.000000 6 9 0 0.000000 0.000000 -1.990000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2390959 1.9192250 1.9192250 Standard basis: DGDZVP (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 44 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 114 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.7430592917 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.55D-02 NBF= 44 12 25 25 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 44 12 25 25 Defaulting to unpruned grid for atomic number 51. ExpMin= 5.40D-02 ExpMax= 2.56D+05 ExpMxC= 3.84D+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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 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 (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (A2") (A1') (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A1') (E") (E") (E') (E') (E') (E') (A2") (A1') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (A1') (E') (E') (E") (E") (A1") (E") (E") (E') (E') (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=20260630. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6814.67672597 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (A1') (A1') (E') (E') (E") (E") (E') (E') (A2") (A1') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A1") (E') (E') (E") (E") (E') (E') (A1') (A2") (E") (E") (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- **********-160.67517-150.57146-150.57146-150.57094 Alpha occ. eigenvalues -- -31.89955 -27.67871 -27.67871 -27.67700 -24.75019 Alpha occ. eigenvalues -- -24.75019 -24.75019 -24.73425 -24.73425 -19.83792 Alpha occ. eigenvalues -- -19.83792 -19.83684 -19.83684 -19.83647 -5.51490 Alpha occ. eigenvalues -- -4.06645 -4.06645 -4.06323 -1.62632 -1.62476 Alpha occ. eigenvalues -- -1.62476 -1.61842 -1.61842 -1.23703 -1.21820 Alpha occ. eigenvalues -- -1.21820 -1.20965 -1.19449 -0.67361 -0.54869 Alpha occ. eigenvalues -- -0.54862 -0.54862 -0.48921 -0.48921 -0.48228 Alpha occ. eigenvalues -- -0.48228 -0.47539 -0.47354 -0.46693 -0.45908 Alpha occ. eigenvalues -- -0.45908 -0.45053 -0.45053 Alpha virt. eigenvalues -- -0.22534 -0.08217 -0.08217 -0.01645 0.11154 Alpha virt. eigenvalues -- 0.11154 0.13090 0.15797 0.25747 0.25747 Alpha virt. eigenvalues -- 0.33561 0.33561 0.39834 0.66503 0.68419 Alpha virt. eigenvalues -- 0.68419 0.68883 0.68883 0.71129 0.73589 Alpha virt. eigenvalues -- 0.78146 0.80391 0.80391 0.82554 0.82554 Alpha virt. eigenvalues -- 0.85634 0.85634 0.95212 1.66658 1.71890 Alpha virt. eigenvalues -- 1.78368 1.78368 1.95810 2.14320 2.15673 Alpha virt. eigenvalues -- 2.15673 2.15900 2.15900 2.16563 2.17496 Alpha virt. eigenvalues -- 2.18858 2.18858 2.18904 2.18904 2.19030 Alpha virt. eigenvalues -- 2.20013 2.20013 2.20581 2.20581 2.29050 Alpha virt. eigenvalues -- 2.29050 2.30525 2.39933 2.42144 2.42144 Alpha virt. eigenvalues -- 2.47115 2.51394 2.51394 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- **********-160.67517-150.57146-150.57146-150.57094 1 1 Sb 1S 0.99423 -0.35649 0.00000 0.00000 0.00000 2 2S 0.01773 1.05117 0.00000 0.00000 0.00000 3 3S -0.00465 0.01253 0.00000 0.00000 0.00000 4 4S -0.00181 0.00152 0.00000 0.00000 0.00000 5 5S -0.00118 0.00069 0.00000 0.00000 0.00000 6 6S 0.00034 -0.00021 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.98961 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.98961 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.98962 10 8PX 0.00000 0.00000 -0.02526 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 -0.02526 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.02525 13 9PX 0.00000 0.00000 0.00416 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00416 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00414 16 10PX 0.00000 0.00000 -0.00252 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 -0.00252 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00249 19 11PX 0.00000 0.00000 -0.00060 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 -0.00060 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00065 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 26 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 27 13D 0 0.00001 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00006 0.00000 31 13D-2 0.00000 0.00000 0.00006 0.00000 0.00000 32 14D 0 -0.00013 0.00007 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 -0.00083 0.00000 36 14D-2 0.00000 0.00000 -0.00083 0.00000 0.00000 37 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00005 -0.00003 0.00000 -0.00047 0.00000 39 3S 0.00006 -0.00003 0.00000 -0.00120 0.00000 40 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 41 4PY 0.00002 -0.00001 0.00000 -0.00002 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 43 5PX 0.00000 0.00000 0.00007 0.00000 0.00000 44 5PY -0.00012 0.00006 0.00000 0.00084 0.00000 45 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 46 6D 0 -0.00002 0.00001 0.00000 0.00008 0.00000 47 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D-1 0.00000 0.00000 0.00000 0.00000 0.00008 49 6D+2 -0.00005 0.00002 0.00000 0.00016 0.00000 50 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00009 -0.00004 0.00000 0.00000 -0.00030 53 3S 0.00018 -0.00009 0.00000 0.00000 -0.00071 54 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 55 4PY 0.00000 0.00000 0.00000 0.00002 0.00000 56 4PZ 0.00001 0.00000 0.00000 0.00000 -0.00004 57 5PX 0.00000 0.00000 -0.00017 0.00000 0.00000 58 5PY 0.00000 0.00000 0.00000 -0.00017 0.00000 59 5PZ -0.00017 0.00009 0.00000 0.00000 0.00063 60 6D 0 0.00006 -0.00003 0.00000 0.00000 -0.00013 61 6D+1 0.00000 0.00000 0.00008 0.00000 0.00000 62 6D-1 0.00000 0.00000 0.00000 0.00008 0.00000 63 6D+2 0.00000 0.00000 0.00000 0.00002 0.00000 64 6D-2 0.00000 0.00000 0.00002 0.00000 0.00000 65 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00005 -0.00003 -0.00041 0.00023 0.00000 67 3S 0.00006 -0.00003 -0.00104 0.00060 0.00000 68 4PX 0.00001 -0.00001 -0.00002 0.00001 0.00000 69 4PY -0.00001 0.00000 0.00001 -0.00001 0.00000 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 71 5PX -0.00010 0.00005 0.00065 -0.00033 0.00000 72 5PY 0.00006 -0.00003 -0.00033 0.00026 0.00000 73 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 74 6D 0 -0.00002 0.00001 0.00007 -0.00004 0.00000 75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00007 76 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00004 77 6D+2 0.00002 -0.00001 -0.00007 0.00004 0.00000 78 6D-2 -0.00004 0.00002 0.00012 -0.00007 0.00000 79 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00005 -0.00003 0.00041 0.00023 0.00000 81 3S 0.00006 -0.00003 0.00104 0.00060 0.00000 82 4PX -0.00001 0.00001 -0.00002 -0.00001 0.00000 83 4PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 85 5PX 0.00010 -0.00005 0.00065 0.00033 0.00000 86 5PY 0.00006 -0.00003 0.00033 0.00026 0.00000 87 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 88 6D 0 -0.00002 0.00001 -0.00007 -0.00004 0.00000 89 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00007 90 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00004 91 6D+2 0.00002 -0.00001 0.00007 0.00004 0.00000 92 6D-2 0.00004 -0.00002 0.00012 0.00007 0.00000 93 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00009 -0.00004 0.00000 0.00000 0.00030 95 3S 0.00018 -0.00009 0.00000 0.00000 0.00071 96 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 97 4PY 0.00000 0.00000 0.00000 0.00002 0.00000 98 4PZ -0.00001 0.00000 0.00000 0.00000 -0.00004 99 5PX 0.00000 0.00000 -0.00017 0.00000 0.00000 100 5PY 0.00000 0.00000 0.00000 -0.00017 0.00000 101 5PZ 0.00017 -0.00009 0.00000 0.00000 0.00063 102 6D 0 0.00006 -0.00003 0.00000 0.00000 0.00013 103 6D+1 0.00000 0.00000 -0.00008 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 -0.00008 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00002 0.00000 106 6D-2 0.00000 0.00000 0.00002 0.00000 0.00000 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--O (E')--O Eigenvalues -- -31.89955 -27.67871 -27.67871 -27.67700 -24.75019 1 1 Sb 1S 0.15829 0.00000 0.00000 0.00000 0.00000 2 2S -0.56131 0.00000 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0.60767 95 3S 0.00000 0.00000 -0.04792 0.45505 0.57143 96 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 5PX 0.00000 -0.00001 0.00000 0.00000 0.00000 100 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PX 1.15861 97 4PY 0.00000 1.15861 98 4PZ 0.00000 0.00000 0.91018 99 5PX 0.24686 0.00000 0.00000 0.24326 100 5PY 0.00000 0.24686 0.00000 0.00000 0.24326 101 5PZ 0.00000 0.00000 0.17473 0.00000 0.00000 102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 5PZ 0.15606 102 6D 0 0.00000 0.00141 103 6D+1 0.00000 0.00000 0.00077 104 6D-1 0.00000 0.00000 0.00000 0.00077 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 106 6D-2 0.00000 Gross orbital populations: 1 1 1 Sb 1S 1.99997 2 2S 1.99999 3 3S 2.00079 4 4S 2.00016 5 5S 0.98234 6 6S 0.07183 7 7PX 1.99981 8 7PY 1.99981 9 7PZ 1.99981 10 8PX 1.99712 11 8PY 1.99712 12 8PZ 1.99723 13 9PX 2.00863 14 9PY 2.00863 15 9PZ 2.00861 16 10PX 0.49307 17 10PY 0.49307 18 10PZ 0.50955 19 11PX -0.00189 20 11PY -0.00189 21 11PZ -0.00469 22 12D 0 1.99916 23 12D+1 1.99915 24 12D-1 1.99915 25 12D+2 1.99916 26 12D-2 1.99916 27 13D 0 2.00535 28 13D+1 1.99917 29 13D-1 1.99917 30 13D+2 2.00003 31 13D-2 2.00003 32 14D 0 0.11932 33 14D+1 0.10518 34 14D-1 0.10518 35 14D+2 0.10343 36 14D-2 0.10343 37 2 F 1S 1.99953 38 2S 0.99323 39 3S 0.96988 40 4PX 1.40477 41 4PY 1.15314 42 4PZ 1.43649 43 5PX 0.51084 44 5PY 0.39527 45 5PZ 0.50565 46 6D 0 0.00095 47 6D+1 0.00001 48 6D-1 0.00124 49 6D+2 0.00253 50 6D-2 0.00145 51 3 F 1S 1.99953 52 2S 0.99202 53 3S 0.96806 54 4PX 1.42042 55 4PY 1.42042 56 4PZ 1.15936 57 5PX 0.50974 58 5PY 0.50974 59 5PZ 0.40459 60 6D 0 0.00346 61 6D+1 0.00130 62 6D-1 0.00130 63 6D+2 0.00002 64 6D-2 0.00002 65 4 F 1S 1.99953 66 2S 0.99323 67 3S 0.96988 68 4PX 1.21605 69 4PY 1.34186 70 4PZ 1.43649 71 5PX 0.42416 72 5PY 0.48195 73 5PZ 0.50565 74 6D 0 0.00095 75 6D+1 0.00094 76 6D-1 0.00032 77 6D+2 0.00172 78 6D-2 0.00226 79 5 F 1S 1.99953 80 2S 0.99323 81 3S 0.96988 82 4PX 1.21605 83 4PY 1.34186 84 4PZ 1.43649 85 5PX 0.42416 86 5PY 0.48195 87 5PZ 0.50565 88 6D 0 0.00095 89 6D+1 0.00094 90 6D-1 0.00032 91 6D+2 0.00172 92 6D-2 0.00226 93 6 F 1S 1.99953 94 2S 0.99202 95 3S 0.96806 96 4PX 1.42042 97 4PY 1.42042 98 4PZ 1.15936 99 5PX 0.50974 100 5PY 0.50974 101 5PZ 0.40459 102 6D 0 0.00346 103 6D+1 0.00130 104 6D-1 0.00130 105 6D+2 0.00002 106 6D-2 0.00002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 47.804025 0.254664 0.263553 0.254664 0.254664 0.263553 2 F 0.254664 9.153970 -0.016282 -0.000537 -0.000537 -0.016282 3 F 0.263553 -0.016282 9.175166 -0.016282 -0.016282 0.000072 4 F 0.254664 -0.000537 -0.016282 9.153970 -0.000537 -0.016282 5 F 0.254664 -0.000537 -0.016282 -0.000537 9.153970 -0.016282 6 F 0.263553 -0.016282 0.000072 -0.016282 -0.016282 9.175166 Mulliken charges: 1 1 Sb 1.904875 2 F -0.374995 3 F -0.389945 4 F -0.374995 5 F -0.374995 6 F -0.389945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 1.904875 2 F -0.374995 3 F -0.389945 4 F -0.374995 5 F -0.374995 6 F -0.389945 Electronic spatial extent (au): = 762.1342 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= -54.9540 YY= -54.9540 ZZ= -59.2360 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4273 YY= 1.4273 ZZ= -2.8547 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -8.1720 ZZZ= 0.0000 XYY= 0.0000 XXY= 8.1720 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.4452 YYYY= -242.4452 ZZZZ= -324.9843 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.8151 XXZZ= -86.2308 YYZZ= -86.2308 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.497430592917D+02 E-N=-1.767473860759D+04 KE= 6.798508370331D+03 Symmetry A1 KE= 4.614952403276D+03 Symmetry A2 KE= 1.826540704034D+02 Symmetry B1 KE= 1.000444392505D+03 Symmetry B2 KE= 1.000457504147D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -1075.050401 1272.091120 2 (A1')--O -160.675167 266.600217 3 (E')--O -150.571456 267.331055 4 (E')--O -150.571456 267.331055 5 (A2")--O -150.570940 267.332269 6 (A1')--O -31.899547 77.273897 7 (E')--O -27.678709 75.383668 8 (E')--O -27.678709 75.383668 9 (A2")--O -27.677000 75.387427 10 (E')--O -24.750191 36.771818 11 (E')--O -24.750191 36.771818 12 (A1')--O -24.750188 36.771193 13 (A1')--O -24.734248 36.772240 14 (A2")--O -24.734245 36.771216 15 (E')--O -19.837924 71.403999 16 (E')--O -19.837924 71.403999 17 (E")--O -19.836839 71.405486 18 (E")--O -19.836839 71.405486 19 (A1')--O -19.836470 71.397922 20 (A1')--O -5.514897 21.147772 21 (E')--O -4.066449 19.096370 22 (E')--O -4.066449 19.096370 23 (A2")--O -4.063227 19.097089 24 (A1')--O -1.626325 13.213969 25 (E')--O -1.624764 13.355638 26 (E')--O -1.624764 13.355638 27 (E")--O -1.618422 13.479481 28 (E")--O -1.618422 13.479481 29 (A1')--O -1.237030 3.791056 30 (E')--O -1.218198 4.100003 31 (E')--O -1.218198 4.100003 32 (A2")--O -1.209649 3.938268 33 (A1')--O -1.194486 4.354887 34 (A1')--O -0.673609 3.537071 35 (A2")--O -0.548689 3.079873 36 (E')--O -0.548624 3.095269 37 (E')--O -0.548624 3.095269 38 (E")--O -0.489209 3.060719 39 (E")--O -0.489209 3.060719 40 (E')--O -0.482285 3.205609 41 (E')--O -0.482285 3.205609 42 (A1')--O -0.475388 3.528781 43 (A2')--O -0.473539 3.226118 44 (A2")--O -0.466927 3.295575 45 (E')--O -0.459077 3.252649 46 (E')--O -0.459077 3.252649 47 (E")--O -0.450535 3.381349 48 (E")--O -0.450535 3.381349 49 (A1')--V -0.225335 4.508018 50 (E')--V -0.082168 3.266816 51 (E')--V -0.082168 3.266816 52 (A2")--V -0.016445 3.358830 53 (E')--V 0.111540 1.481902 54 (E')--V 0.111540 1.481902 55 (A2")--V 0.130904 2.132900 56 (A1')--V 0.157972 2.050438 57 (E")--V 0.257467 2.592044 58 (E")--V 0.257467 2.592044 59 (E')--V 0.335610 3.064065 60 (E')--V 0.335610 3.064065 61 (A1')--V 0.398342 2.319941 62 (A2')--V 0.665031 3.229194 63 (E")--V 0.684185 2.858654 64 (E")--V 0.684185 2.858654 65 (E')--V 0.688830 3.183125 66 (E')--V 0.688830 3.183125 67 (A2")--V 0.711295 3.188044 68 (A1')--V 0.735890 3.346416 69 (A1')--V 0.781457 3.978282 70 (E')--V 0.803910 3.339457 71 (E')--V 0.803910 3.339457 72 (E")--V 0.825535 3.286422 73 (E")--V 0.825535 3.286422 74 (E')--V 0.856338 3.261509 75 (E')--V 0.856338 3.261509 76 (A2")--V 0.952123 3.438558 77 (A1')--V 1.666575 5.338921 78 (A2")--V 1.718896 5.391820 79 (E')--V 1.783680 5.152028 80 (E')--V 1.783680 5.152028 81 (A1')--V 1.958099 4.964605 82 (A2')--V 2.143200 3.499085 83 (E")--V 2.156733 3.516482 84 (E")--V 2.156733 3.516482 85 (E')--V 2.159003 3.534369 86 (E')--V 2.159003 3.534369 87 (A2")--V 2.165628 3.560153 88 (A1')--V 2.174960 3.588770 89 (E")--V 2.188580 3.501624 90 (E")--V 2.188580 3.501624 91 (E')--V 2.189043 3.506350 92 (E')--V 2.189043 3.506350 93 (A1")--V 2.190301 3.500000 94 (E')--V 2.200127 3.510183 95 (E')--V 2.200127 3.510183 96 (E")--V 2.205810 3.505093 97 (E")--V 2.205810 3.505093 98 (E')--V 2.290503 3.821250 99 (E')--V 2.290503 3.821250 100 (A1')--V 2.305250 4.047422 101 (A2")--V 2.399330 4.444391 102 (E")--V 2.421439 3.883110 103 (E")--V 2.421439 3.883110 104 (A1')--V 2.471148 4.796517 105 (E')--V 2.513936 4.812391 106 (E')--V 2.513936 4.812391 Total kinetic energy from orbitals= 6.798508370331D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: SbF5 Optimisation Storage needed: 34294 in NPA, 45334 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Sb 1 S Cor( 2S) 2.00000 -198.74666 2 Sb 1 S Cor( 1S) 2.00000 -890.27624 3 Sb 1 S Cor( 3S) 2.00000 -176.55200 4 Sb 1 S Cor( 4S) 1.99995 -7.51355 5 Sb 1 S Val( 5S) 0.92099 -0.50023 6 Sb 1 S Ryd( 6S) 0.00035 0.20074 7 Sb 1 px Cor( 2p) 2.00000 -144.52514 8 Sb 1 px Cor( 3p) 2.00000 -26.71800 9 Sb 1 px Cor( 4p) 1.99995 -11.06572 10 Sb 1 px Val( 5p) 0.33204 -0.15847 11 Sb 1 px Ryd( 6p) 0.00133 0.15210 12 Sb 1 py Cor( 2p) 2.00000 -144.52514 13 Sb 1 py Cor( 3p) 2.00000 -26.71800 14 Sb 1 py Cor( 4p) 1.99995 -11.06572 15 Sb 1 py Val( 5p) 0.33204 -0.15847 16 Sb 1 py Ryd( 6p) 0.00133 0.15210 17 Sb 1 pz Cor( 2p) 2.00000 -144.52448 18 Sb 1 pz Cor( 3p) 1.99999 -26.71668 19 Sb 1 pz Cor( 4p) 1.99994 -11.06072 20 Sb 1 pz Val( 5p) 0.33368 -0.11357 21 Sb 1 pz Ryd( 6p) 0.00148 0.18597 22 Sb 1 dxy Cor( 3d) 2.00000 -19.80821 23 Sb 1 dxy Cor( 4d) 1.99902 -1.64748 24 Sb 1 dxy Ryd( 5d) 0.00602 0.50258 25 Sb 1 dxz Cor( 3d) 2.00000 -19.80712 26 Sb 1 dxz Cor( 4d) 1.99991 -1.64623 27 Sb 1 dxz Ryd( 5d) 0.00684 0.39743 28 Sb 1 dyz Cor( 3d) 2.00000 -19.80712 29 Sb 1 dyz Cor( 4d) 1.99991 -1.64623 30 Sb 1 dyz Ryd( 5d) 0.00684 0.39743 31 Sb 1 dx2y2 Cor( 3d) 2.00000 -19.80821 32 Sb 1 dx2y2 Cor( 4d) 1.99902 -1.64748 33 Sb 1 dx2y2 Ryd( 5d) 0.00602 0.50258 34 Sb 1 dz2 Cor( 3d) 2.00000 -19.80681 35 Sb 1 dz2 Cor( 4d) 1.99969 -1.64161 36 Sb 1 dz2 Ryd( 5d) 0.00523 0.63398 37 F 2 S Cor( 1S) 1.99999 -24.59168 38 F 2 S Val( 2S) 1.96616 -1.33795 39 F 2 S Ryd( 3S) 0.00049 1.75219 40 F 2 px Val( 2p) 1.96230 -0.47376 41 F 2 px Ryd( 3p) 0.00013 0.74245 42 F 2 py Val( 2p) 1.69113 -0.49609 43 F 2 py Ryd( 3p) 0.00033 0.81694 44 F 2 pz Val( 2p) 1.98024 -0.47202 45 F 2 pz Ryd( 3p) 0.00039 0.74594 46 F 2 dxy Ryd( 3d) 0.00126 2.20273 47 F 2 dxz Ryd( 3d) 0.00001 2.19539 48 F 2 dyz Ryd( 3d) 0.00118 2.20731 49 F 2 dx2y2 Ryd( 3d) 0.00175 2.22242 50 F 2 dz2 Ryd( 3d) 0.00064 2.20790 51 F 3 S Cor( 1S) 2.00000 -24.57446 52 F 3 S Val( 2S) 1.96573 -1.32476 53 F 3 S Ryd( 3S) 0.00062 1.81408 54 F 3 px Val( 2p) 1.97254 -0.45968 55 F 3 px Ryd( 3p) 0.00032 0.75343 56 F 3 py Val( 2p) 1.97254 -0.45968 57 F 3 py Ryd( 3p) 0.00032 0.75343 58 F 3 pz Val( 2p) 1.69819 -0.48250 59 F 3 pz Ryd( 3p) 0.00029 0.83230 60 F 3 dxy Ryd( 3d) 0.00001 2.20942 61 F 3 dxz Ryd( 3d) 0.00120 2.22044 62 F 3 dyz Ryd( 3d) 0.00120 2.22044 63 F 3 dx2y2 Ryd( 3d) 0.00001 2.20942 64 F 3 dz2 Ryd( 3d) 0.00228 2.23941 65 F 4 S Cor( 1S) 1.99999 -24.59168 66 F 4 S Val( 2S) 1.96616 -1.33795 67 F 4 S Ryd( 3S) 0.00049 1.75219 68 F 4 px Val( 2p) 1.75892 -0.49050 69 F 4 px Ryd( 3p) 0.00028 0.79831 70 F 4 py Val( 2p) 1.89451 -0.47934 71 F 4 py Ryd( 3p) 0.00018 0.76107 72 F 4 pz Val( 2p) 1.98024 -0.47202 73 F 4 pz Ryd( 3p) 0.00039 0.74594 74 F 4 dxy Ryd( 3d) 0.00162 2.21750 75 F 4 dxz Ryd( 3d) 0.00088 2.20433 76 F 4 dyz Ryd( 3d) 0.00030 2.19837 77 F 4 dx2y2 Ryd( 3d) 0.00138 2.20766 78 F 4 dz2 Ryd( 3d) 0.00064 2.20790 79 F 5 S Cor( 1S) 1.99999 -24.59168 80 F 5 S Val( 2S) 1.96616 -1.33795 81 F 5 S Ryd( 3S) 0.00049 1.75219 82 F 5 px Val( 2p) 1.75892 -0.49050 83 F 5 px Ryd( 3p) 0.00028 0.79831 84 F 5 py Val( 2p) 1.89451 -0.47934 85 F 5 py Ryd( 3p) 0.00018 0.76107 86 F 5 pz Val( 2p) 1.98024 -0.47202 87 F 5 pz Ryd( 3p) 0.00039 0.74594 88 F 5 dxy Ryd( 3d) 0.00162 2.21750 89 F 5 dxz Ryd( 3d) 0.00088 2.20433 90 F 5 dyz Ryd( 3d) 0.00030 2.19837 91 F 5 dx2y2 Ryd( 3d) 0.00138 2.20766 92 F 5 dz2 Ryd( 3d) 0.00064 2.20790 93 F 6 S Cor( 1S) 2.00000 -24.57446 94 F 6 S Val( 2S) 1.96573 -1.32476 95 F 6 S Ryd( 3S) 0.00062 1.81408 96 F 6 px Val( 2p) 1.97254 -0.45968 97 F 6 px Ryd( 3p) 0.00032 0.75343 98 F 6 py Val( 2p) 1.97254 -0.45968 99 F 6 py Ryd( 3p) 0.00032 0.75343 100 F 6 pz Val( 2p) 1.69819 -0.48250 101 F 6 pz Ryd( 3p) 0.00029 0.83230 102 F 6 dxy Ryd( 3d) 0.00001 2.20942 103 F 6 dxz Ryd( 3d) 0.00120 2.22044 104 F 6 dyz Ryd( 3d) 0.00120 2.22044 105 F 6 dx2y2 Ryd( 3d) 0.00001 2.20942 106 F 6 dz2 Ryd( 3d) 0.00228 2.23941 WARNING: Population inversion found on atom Sb 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sb 1 3.04850 45.99731 1.91875 0.03544 47.95150 F 2 -0.60599 1.99999 7.59982 0.00617 9.60599 F 3 -0.61527 2.00000 7.60900 0.00627 9.61527 F 4 -0.60599 1.99999 7.59982 0.00617 9.60599 F 5 -0.60599 1.99999 7.59982 0.00617 9.60599 F 6 -0.61527 2.00000 7.60900 0.00627 9.61527 ======================================================================= * Total * 0.00000 55.99728 39.93623 0.06648 96.00000 Natural Population -------------------------------------------------------- Core 55.99728 ( 99.9951% of 56) Valence 39.93623 ( 99.8406% of 40) Natural Minimal Basis 95.93352 ( 99.9307% of 96) Natural Rydberg Basis 0.06648 ( 0.0693% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sb 1 [core]5S( 0.92)5p( 1.00)5d( 0.03) F 2 [core]2S( 1.97)2p( 5.63) F 3 [core]2S( 1.97)2p( 5.64) F 4 [core]2S( 1.97)2p( 5.63) F 5 [core]2S( 1.97)2p( 5.63) F 6 [core]2S( 1.97)2p( 5.64) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 95.16356 0.83644 28 4 0 16 1 4 0.53 2(2) 1.90 95.23503 0.76497 28 5 0 15 2 5 0.04 3(3) 1.90 95.23503 0.76497 28 5 0 15 2 5 0.04 4(1) 1.80 95.23503 0.76497 28 5 0 15 0 5 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 55.99729 ( 99.995% of 56) Valence Lewis 39.23775 ( 98.094% of 40) ================== ============================ Total Lewis 95.23503 ( 99.203% of 96) ----------------------------------------------------- Valence non-Lewis 0.72423 ( 0.754% of 96) Rydberg non-Lewis 0.04074 ( 0.042% of 96) ================== ============================ Total non-Lewis 0.76497 ( 0.797% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92055) BD ( 1)Sb 1 - F 2 ( 14.42%) 0.3797*Sb 1 s( 19.41%)p 3.41( 66.18%)d 0.74( 14.41%) 0.0000 0.0000 0.0000 0.0000 -0.4406 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8132 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0697 0.0000 0.0000 0.3731 ( 85.58%) 0.9251* F 2 s( 8.67%)p10.52( 91.19%)d 0.02( 0.14%) 0.0000 -0.2943 -0.0066 0.0000 0.0000 0.9550 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0320 0.0194 2. (1.88711) BD ( 1)Sb 1 - F 3 ( 12.30%) 0.3507*Sb 1 s( 20.89%)p 2.39( 50.00%)d 1.39( 29.11%) 0.0000 0.0000 0.0000 0.0000 -0.4570 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5396 ( 87.70%) 0.9365* F 3 s( 8.62%)p10.58( 91.24%)d 0.02( 0.13%) 0.0000 -0.2936 -0.0071 0.0000 0.0000 0.0000 0.0000 0.9552 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0367 3. (1.92055) BD ( 1)Sb 1 - F 4 ( 14.42%) 0.3797*Sb 1 s( 19.41%)p 3.41( 66.18%)d 0.74( 14.41%) 0.0000 0.0000 0.0000 0.0000 -0.4406 -0.0048 0.0000 0.0000 0.0000 0.7043 0.0186 0.0000 0.0000 0.0000 -0.4066 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0349 0.0000 0.0000 0.3731 ( 85.58%) 0.9251* F 4 s( 8.67%)p10.52( 91.19%)d 0.02( 0.14%) 0.0000 -0.2943 -0.0066 0.8270 -0.0013 -0.4775 0.0007 0.0000 0.0000 0.0277 0.0000 0.0000 -0.0160 0.0194 4. (1.92055) BD ( 1)Sb 1 - F 5 ( 14.42%) 0.3797*Sb 1 s( 19.41%)p 3.41( 66.18%)d 0.74( 14.41%) 0.0000 0.0000 0.0000 0.0000 0.4406 0.0048 0.0000 0.0000 0.0000 0.7043 0.0186 0.0000 0.0000 0.0000 0.4066 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0349 0.0000 0.0000 -0.3731 ( 85.58%) 0.9251* F 5 s( 8.67%)p10.52( 91.19%)d 0.02( 0.14%) 0.0000 0.2943 0.0066 0.8270 -0.0013 0.4775 -0.0007 0.0000 0.0000 0.0277 0.0000 0.0000 0.0160 -0.0194 5. (1.88711) BD ( 1)Sb 1 - F 6 ( 12.30%) 0.3507*Sb 1 s( 20.89%)p 2.39( 50.00%)d 1.39( 29.11%) 0.0000 0.0000 0.0000 0.0000 0.4570 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5396 ( 87.70%) 0.9365* F 6 s( 8.62%)p10.58( 91.24%)d 0.02( 0.13%) 0.0000 0.2936 0.0071 0.0000 0.0000 0.0000 0.0000 0.9552 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0367 6. (2.00000) CR ( 1)Sb 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 2)Sb 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 3)Sb 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99995) CR ( 4)Sb 1 s(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 5)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 6)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 7)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 8)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 9)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99995) CR (10)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR (11)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR (12)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99994) CR (13)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR (14)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99902) CR (15)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR (16)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99991) CR (17)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (2.00000) CR (18)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99991) CR (19)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR (20)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99902) CR (21)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR (22)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 28. (1.99970) CR (23)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 29. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99999) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (2.00000) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99504) LP ( 1) F 2 s( 91.33%)p 0.09( 8.67%)d 0.00( 0.00%) 0.0000 0.9556 -0.0019 0.0000 0.0000 0.2945 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 35. (1.98135) LP ( 2) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0015 0.0000 0.0000 -0.0237 0.0000 0.0000 36. (1.96354) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.9997 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0250 0.0000 0.0000 0.0000 0.0000 37. (1.99366) LP ( 1) F 3 s( 91.37%)p 0.09( 8.63%)d 0.00( 0.00%) 0.0000 0.9559 -0.0022 0.0000 0.0000 0.0000 0.0000 0.2938 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0004 38. (1.97369) LP ( 2) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.9997 0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0241 0.0000 0.0000 0.0000 39. (1.97369) LP ( 3) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0241 0.0003 0.0000 40. (1.99504) LP ( 1) F 4 s( 91.33%)p 0.09( 8.67%)d 0.00( 0.00%) 0.0000 0.9556 -0.0019 0.2550 -0.0029 -0.1472 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 41. (1.98135) LP ( 2) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0015 0.0000 -0.0205 0.0119 0.0000 0.0000 42. (1.96354) LP ( 3) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.4998 0.0013 0.8658 0.0022 0.0000 0.0000 -0.0125 0.0000 0.0000 -0.0217 0.0000 43. (1.99504) LP ( 1) F 5 s( 91.33%)p 0.09( 8.67%)d 0.00( 0.00%) 0.0000 0.9556 -0.0019 -0.2550 0.0029 -0.1472 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 44. (1.98135) LP ( 2) F 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0015 0.0000 0.0205 0.0119 0.0000 0.0000 45. (1.96354) LP ( 3) F 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 -0.4998 -0.0013 0.8658 0.0022 0.0000 0.0000 0.0125 0.0000 0.0000 -0.0217 0.0000 46. (1.99366) LP ( 1) F 6 s( 91.37%)p 0.09( 8.63%)d 0.00( 0.00%) 0.0000 0.9559 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.2938 0.0028 0.0000 0.0000 0.0000 0.0000 0.0004 47. (1.97369) LP ( 2) F 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.9997 0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0241 0.0000 0.0000 0.0000 48. (1.97369) LP ( 3) F 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0001 0.0000 0.0000 0.0000 0.0000 0.0241 0.0003 0.0000 49. (0.00821) RY*( 1)Sb 1 s( 0.00%)p 1.00( 12.17%)d 7.21( 87.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0892 0.3373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (0.00821) RY*( 2)Sb 1 s( 0.00%)p 1.00( 12.17%)d 7.21( 87.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0892 0.3373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9372 0.0000 0.0000 0.0000 51. (0.00684) RY*( 3)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (0.00684) RY*( 4)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (0.00159) RY*( 5)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0313 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (0.00079) RY*( 6)Sb 1 s( 0.00%)p 1.00( 88.55%)d 0.13( 11.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.9410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3383 0.0000 0.0000 0.0000 55. (0.00079) RY*( 7)Sb 1 s( 0.00%)p 1.00( 88.55%)d 0.13( 11.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.9410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (0.00035) RY*( 8)Sb 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 57. (0.00065) RY*( 1) F 2 s( 56.35%)p 0.77( 43.37%)d 0.00( 0.27%) 0.0000 -0.0020 0.7507 0.0000 0.0000 0.0039 -0.6586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 -0.0485 58. (0.00039) RY*( 2) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.9996 0.0000 0.0000 -0.0282 0.0000 0.0000 59. (0.00012) RY*( 3) F 2 s( 0.00%)p 1.00( 96.00%)d 0.04( 4.00%) 0.0000 0.0000 0.0000 -0.0075 0.9798 0.0000 0.0000 0.0000 0.0000 -0.2001 0.0000 0.0000 0.0000 0.0000 60. (0.00005) RY*( 4) F 2 s( 35.63%)p 1.22( 43.62%)d 0.58( 20.75%) 61. (0.00006) RY*( 5) F 2 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 62. (0.00001) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00002) RY*( 7) F 2 s( 0.00%)p 1.00( 4.07%)d23.60( 95.93%) 64. (0.00002) RY*( 8) F 2 s( 7.99%)p 1.53( 12.23%)d 9.99( 79.79%) 65. (0.00000) RY*( 9) F 2 s( 0.04%)p22.49( 0.91%)d99.99( 99.05%) 66. (0.00071) RY*( 1) F 3 s( 67.02%)p 0.49( 32.58%)d 0.01( 0.40%) 0.0000 -0.0007 0.8187 0.0000 0.0000 0.0000 0.0000 0.0028 -0.5707 0.0000 0.0000 0.0000 0.0000 -0.0635 67. (0.00032) RY*( 2) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 0.0316 0.0065 0.0000 0.0000 0.0000 68. (0.00032) RY*( 3) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 0.0065 0.0316 0.0000 69. (0.00007) RY*( 4) F 3 s( 30.35%)p 2.17( 65.89%)d 0.12( 3.76%) 70. (0.00005) RY*( 5) F 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 71. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 72. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 73. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 74. (0.00001) RY*( 9) F 3 s( 2.64%)p 0.63( 1.66%)d36.27( 95.70%) 75. (0.00065) RY*( 1) F 4 s( 56.35%)p 0.77( 43.37%)d 0.00( 0.27%) 0.0000 -0.0020 0.7507 0.0034 -0.5703 -0.0019 0.3293 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0095 -0.0485 76. (0.00039) RY*( 2) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.9996 0.0000 -0.0244 0.0141 0.0000 0.0000 77. (0.00012) RY*( 3) F 4 s( 0.00%)p 1.00( 96.00%)d 0.04( 4.00%) 0.0000 0.0000 0.0000 -0.0037 0.4899 -0.0065 0.8485 0.0000 0.0000 -0.1000 0.0000 0.0000 -0.1733 0.0000 78. (0.00005) RY*( 4) F 4 s( 35.63%)p 1.22( 43.62%)d 0.58( 20.75%) 79. (0.00006) RY*( 5) F 4 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 80. (0.00002) RY*( 6) F 4 s( 6.29%)p 1.67( 10.49%)d13.23( 83.22%) 81. (0.00001) RY*( 7) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 82. (0.00002) RY*( 8) F 4 s( 1.70%)p 3.42( 5.80%)d54.47( 92.50%) 83. (0.00000) RY*( 9) F 4 s( 0.04%)p22.49( 0.91%)d99.99( 99.05%) 84. (0.00065) RY*( 1) F 5 s( 56.35%)p 0.77( 43.37%)d 0.00( 0.27%) 0.0000 -0.0020 0.7507 -0.0034 0.5703 -0.0019 0.3293 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0095 -0.0485 85. (0.00039) RY*( 2) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.9996 0.0000 0.0244 0.0141 0.0000 0.0000 86. (0.00012) RY*( 3) F 5 s( 0.00%)p 1.00( 96.00%)d 0.04( 4.00%) 0.0000 0.0000 0.0000 0.0037 -0.4899 -0.0065 0.8485 0.0000 0.0000 0.1000 0.0000 0.0000 -0.1733 0.0000 87. (0.00005) RY*( 4) F 5 s( 35.63%)p 1.22( 43.62%)d 0.58( 20.75%) 88. (0.00006) RY*( 5) F 5 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 89. (0.00002) RY*( 6) F 5 s( 6.29%)p 1.67( 10.49%)d13.23( 83.22%) 90. (0.00001) RY*( 7) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00002) RY*( 8) F 5 s( 1.70%)p 3.42( 5.80%)d54.47( 92.50%) 92. (0.00000) RY*( 9) F 5 s( 0.04%)p22.49( 0.91%)d99.99( 99.05%) 93. (0.00071) RY*( 1) F 6 s( 67.02%)p 0.49( 32.58%)d 0.01( 0.40%) 0.0000 -0.0007 0.8187 0.0000 0.0000 0.0000 0.0000 -0.0028 0.5707 0.0000 0.0000 0.0000 0.0000 -0.0635 94. (0.00032) RY*( 2) F 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 0.0316 -0.0065 0.0000 0.0000 0.0000 95. (0.00032) RY*( 3) F 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0316 0.0000 96. (0.00007) RY*( 4) F 6 s( 30.35%)p 2.17( 65.89%)d 0.12( 3.76%) 97. (0.00005) RY*( 5) F 6 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 98. (0.00005) RY*( 6) F 6 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 99. (0.00001) RY*( 7) F 6 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 100. (0.00001) RY*( 8) F 6 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 101. (0.00001) RY*( 9) F 6 s( 2.64%)p 0.63( 1.66%)d36.27( 95.70%) 102. (0.14592) BD*( 1)Sb 1 - F 2 ( 85.58%) 0.9251*Sb 1 s( 19.41%)p 3.41( 66.18%)d 0.74( 14.41%) 0.0000 0.0000 0.0000 0.0000 -0.4406 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8132 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0697 0.0000 0.0000 0.3731 ( 14.42%) -0.3797* F 2 s( 8.67%)p10.52( 91.19%)d 0.02( 0.14%) 0.0000 -0.2943 -0.0066 0.0000 0.0000 0.9550 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0320 0.0194 103. (0.14324) BD*( 1)Sb 1 - F 3 ( 87.70%) 0.9365*Sb 1 s( 20.89%)p 2.39( 50.00%)d 1.39( 29.11%) 0.0000 0.0000 0.0000 0.0000 -0.4570 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5396 ( 12.30%) -0.3507* F 3 s( 8.62%)p10.58( 91.24%)d 0.02( 0.13%) 0.0000 -0.2936 -0.0071 0.0000 0.0000 0.0000 0.0000 0.9552 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0367 104. (0.14592) BD*( 1)Sb 1 - F 4 ( 85.58%) 0.9251*Sb 1 s( 19.41%)p 3.41( 66.18%)d 0.74( 14.41%) 0.0000 0.0000 0.0000 0.0000 -0.4406 -0.0048 0.0000 0.0000 0.0000 0.7043 0.0186 0.0000 0.0000 0.0000 -0.4066 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0349 0.0000 0.0000 0.3731 ( 14.42%) -0.3797* F 4 s( 8.67%)p10.52( 91.19%)d 0.02( 0.14%) 0.0000 -0.2943 -0.0066 0.8270 -0.0013 -0.4775 0.0007 0.0000 0.0000 0.0277 0.0000 0.0000 -0.0160 0.0194 105. (0.14592) BD*( 1)Sb 1 - F 5 ( 85.58%) 0.9251*Sb 1 s( 19.41%)p 3.41( 66.18%)d 0.74( 14.41%) 0.0000 0.0000 0.0000 0.0000 0.4406 0.0048 0.0000 0.0000 0.0000 0.7043 0.0186 0.0000 0.0000 0.0000 0.4066 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0349 0.0000 0.0000 -0.3731 ( 14.42%) -0.3797* F 5 s( 8.67%)p10.52( 91.19%)d 0.02( 0.14%) 0.0000 0.2943 0.0066 0.8270 -0.0013 0.4775 -0.0007 0.0000 0.0000 0.0277 0.0000 0.0000 0.0160 -0.0194 106. (0.14324) BD*( 1)Sb 1 - F 6 ( 87.70%) 0.9365*Sb 1 s( 20.89%)p 2.39( 50.00%)d 1.39( 29.11%) 0.0000 0.0000 0.0000 0.0000 0.4570 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5396 ( 12.30%) -0.3507* F 6 s( 8.62%)p10.58( 91.24%)d 0.02( 0.13%) 0.0000 0.2936 0.0071 0.0000 0.0000 0.0000 0.0000 0.9552 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0367 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Sb 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 2. BD ( 1)Sb 1 - F 3 0.0 0.0 180.0 0.0 180.0 -- -- -- 3. BD ( 1)Sb 1 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- 4. BD ( 1)Sb 1 - F 5 90.0 210.0 90.0 30.0 180.0 -- -- -- 5. BD ( 1)Sb 1 - F 6 180.0 0.0 0.0 0.0 180.0 -- -- -- 35. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 36. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 38. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 39. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 44. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 47. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 48. LP ( 3) F 6 -- -- 90.0 90.0 -- -- -- -- 102. BD*( 1)Sb 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 103. BD*( 1)Sb 1 - F 3 0.0 0.0 180.0 0.0 180.0 -- -- -- 104. BD*( 1)Sb 1 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- 105. BD*( 1)Sb 1 - F 5 90.0 210.0 90.0 30.0 180.0 -- -- -- 106. BD*( 1)Sb 1 - F 6 180.0 0.0 0.0 0.0 180.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Sb 1 - F 2 / 66. RY*( 1) F 3 0.85 2.37 0.041 1. BD ( 1)Sb 1 - F 2 / 93. RY*( 1) F 6 0.85 2.37 0.041 1. BD ( 1)Sb 1 - F 2 /102. BD*( 1)Sb 1 - F 2 0.52 0.65 0.017 1. BD ( 1)Sb 1 - F 2 /103. BD*( 1)Sb 1 - F 3 24.51 0.78 0.125 1. BD ( 1)Sb 1 - F 2 /106. BD*( 1)Sb 1 - F 6 24.51 0.78 0.125 2. BD ( 1)Sb 1 - F 3 / 66. RY*( 1) F 3 1.38 2.33 0.052 2. BD ( 1)Sb 1 - F 3 / 69. RY*( 4) F 3 0.65 1.65 0.030 2. BD ( 1)Sb 1 - F 3 / 93. RY*( 1) F 6 2.95 2.33 0.076 2. BD ( 1)Sb 1 - F 3 / 96. RY*( 4) F 6 1.23 1.65 0.041 2. BD ( 1)Sb 1 - F 3 /102. BD*( 1)Sb 1 - F 2 24.27 0.62 0.110 2. BD ( 1)Sb 1 - F 3 /103. BD*( 1)Sb 1 - F 3 2.94 0.74 0.042 2. BD ( 1)Sb 1 - F 3 /104. BD*( 1)Sb 1 - F 4 24.27 0.62 0.110 2. BD ( 1)Sb 1 - F 3 /105. BD*( 1)Sb 1 - F 5 24.27 0.62 0.110 2. BD ( 1)Sb 1 - F 3 /106. BD*( 1)Sb 1 - F 6 11.62 0.74 0.084 3. BD ( 1)Sb 1 - F 4 / 66. RY*( 1) F 3 0.85 2.37 0.041 3. BD ( 1)Sb 1 - F 4 / 93. RY*( 1) F 6 0.85 2.37 0.041 3. BD ( 1)Sb 1 - F 4 /103. BD*( 1)Sb 1 - F 3 24.51 0.78 0.125 3. BD ( 1)Sb 1 - F 4 /104. BD*( 1)Sb 1 - F 4 0.52 0.65 0.017 3. BD ( 1)Sb 1 - F 4 /106. BD*( 1)Sb 1 - F 6 24.51 0.78 0.125 4. BD ( 1)Sb 1 - F 5 / 66. RY*( 1) F 3 0.85 2.37 0.041 4. BD ( 1)Sb 1 - F 5 / 93. RY*( 1) F 6 0.85 2.37 0.041 4. BD ( 1)Sb 1 - F 5 /103. BD*( 1)Sb 1 - F 3 24.51 0.78 0.125 4. BD ( 1)Sb 1 - F 5 /105. BD*( 1)Sb 1 - F 5 0.52 0.65 0.017 4. BD ( 1)Sb 1 - F 5 /106. BD*( 1)Sb 1 - F 6 24.51 0.78 0.125 5. BD ( 1)Sb 1 - F 6 / 66. RY*( 1) F 3 2.95 2.33 0.076 5. BD ( 1)Sb 1 - F 6 / 69. RY*( 4) F 3 1.23 1.65 0.041 5. BD ( 1)Sb 1 - F 6 / 93. RY*( 1) F 6 1.38 2.33 0.052 5. BD ( 1)Sb 1 - F 6 / 96. RY*( 4) F 6 0.65 1.65 0.030 5. BD ( 1)Sb 1 - F 6 /102. BD*( 1)Sb 1 - F 2 24.27 0.62 0.110 5. BD ( 1)Sb 1 - F 6 /103. BD*( 1)Sb 1 - F 3 11.62 0.74 0.084 5. BD ( 1)Sb 1 - F 6 /104. BD*( 1)Sb 1 - F 4 24.27 0.62 0.110 5. BD ( 1)Sb 1 - F 6 /105. BD*( 1)Sb 1 - F 5 24.27 0.62 0.110 5. BD ( 1)Sb 1 - F 6 /106. BD*( 1)Sb 1 - F 6 2.94 0.74 0.042 9. CR ( 4)Sb 1 /102. BD*( 1)Sb 1 - F 2 1.16 7.48 0.086 9. CR ( 4)Sb 1 /103. BD*( 1)Sb 1 - F 3 1.50 7.61 0.099 9. CR ( 4)Sb 1 /104. BD*( 1)Sb 1 - F 4 1.16 7.48 0.086 9. CR ( 4)Sb 1 /105. BD*( 1)Sb 1 - F 5 1.16 7.48 0.086 9. CR ( 4)Sb 1 /106. BD*( 1)Sb 1 - F 6 1.50 7.61 0.099 20. CR ( 15)Sb 1 /104. BD*( 1)Sb 1 - F 4 0.61 1.62 0.029 20. CR ( 15)Sb 1 /105. BD*( 1)Sb 1 - F 5 0.61 1.62 0.029 26. CR ( 21)Sb 1 /102. BD*( 1)Sb 1 - F 2 0.81 1.62 0.034 28. CR ( 23)Sb 1 /103. BD*( 1)Sb 1 - F 3 0.60 1.74 0.030 28. CR ( 23)Sb 1 /106. BD*( 1)Sb 1 - F 6 0.60 1.74 0.030 30. CR ( 1) F 3 /106. BD*( 1)Sb 1 - F 6 0.66 24.67 0.118 33. CR ( 1) F 6 /103. BD*( 1)Sb 1 - F 3 0.66 24.67 0.118 34. LP ( 1) F 2 /103. BD*( 1)Sb 1 - F 3 0.66 1.34 0.027 34. LP ( 1) F 2 /106. BD*( 1)Sb 1 - F 6 0.66 1.34 0.027 35. LP ( 2) F 2 / 51. RY*( 3)Sb 1 0.77 0.87 0.023 35. LP ( 2) F 2 /103. BD*( 1)Sb 1 - F 3 2.02 0.57 0.031 35. LP ( 2) F 2 /106. BD*( 1)Sb 1 - F 6 2.02 0.57 0.031 36. LP ( 3) F 2 / 49. RY*( 1)Sb 1 0.99 0.92 0.027 36. LP ( 3) F 2 /104. BD*( 1)Sb 1 - F 4 3.36 0.45 0.036 36. LP ( 3) F 2 /105. BD*( 1)Sb 1 - F 5 3.36 0.45 0.036 37. LP ( 1) F 3 /102. BD*( 1)Sb 1 - F 2 0.56 1.20 0.024 37. LP ( 1) F 3 /104. BD*( 1)Sb 1 - F 4 0.56 1.20 0.024 37. LP ( 1) F 3 /105. BD*( 1)Sb 1 - F 5 0.56 1.20 0.024 37. LP ( 1) F 3 /106. BD*( 1)Sb 1 - F 6 3.15 1.33 0.060 38. LP ( 2) F 3 / 52. RY*( 4)Sb 1 1.05 0.86 0.027 38. LP ( 2) F 3 /104. BD*( 1)Sb 1 - F 4 2.66 0.43 0.031 38. LP ( 2) F 3 /105. BD*( 1)Sb 1 - F 5 2.66 0.43 0.031 39. LP ( 3) F 3 / 51. RY*( 3)Sb 1 1.05 0.86 0.027 39. LP ( 3) F 3 /102. BD*( 1)Sb 1 - F 2 3.55 0.43 0.036 39. LP ( 3) F 3 /104. BD*( 1)Sb 1 - F 4 0.89 0.43 0.018 39. LP ( 3) F 3 /105. BD*( 1)Sb 1 - F 5 0.89 0.43 0.018 40. LP ( 1) F 4 /103. BD*( 1)Sb 1 - F 3 0.66 1.34 0.027 40. LP ( 1) F 4 /106. BD*( 1)Sb 1 - F 6 0.66 1.34 0.027 41. LP ( 2) F 4 / 52. RY*( 4)Sb 1 0.58 0.87 0.020 41. LP ( 2) F 4 /103. BD*( 1)Sb 1 - F 3 2.02 0.57 0.031 41. LP ( 2) F 4 /106. BD*( 1)Sb 1 - F 6 2.02 0.57 0.031 42. LP ( 3) F 4 / 50. RY*( 2)Sb 1 0.74 0.92 0.024 42. LP ( 3) F 4 /102. BD*( 1)Sb 1 - F 2 3.36 0.45 0.036 42. LP ( 3) F 4 /105. BD*( 1)Sb 1 - F 5 3.36 0.45 0.036 43. LP ( 1) F 5 /103. BD*( 1)Sb 1 - F 3 0.66 1.34 0.027 43. LP ( 1) F 5 /106. BD*( 1)Sb 1 - F 6 0.66 1.34 0.027 44. LP ( 2) F 5 / 52. RY*( 4)Sb 1 0.58 0.87 0.020 44. LP ( 2) F 5 /103. BD*( 1)Sb 1 - F 3 2.02 0.57 0.031 44. LP ( 2) F 5 /106. BD*( 1)Sb 1 - F 6 2.02 0.57 0.031 45. LP ( 3) F 5 / 50. RY*( 2)Sb 1 0.74 0.92 0.024 45. LP ( 3) F 5 /102. BD*( 1)Sb 1 - F 2 3.36 0.45 0.036 45. LP ( 3) F 5 /104. BD*( 1)Sb 1 - F 4 3.36 0.45 0.036 46. LP ( 1) F 6 /102. BD*( 1)Sb 1 - F 2 0.56 1.20 0.024 46. LP ( 1) F 6 /103. BD*( 1)Sb 1 - F 3 3.15 1.33 0.060 46. LP ( 1) F 6 /104. BD*( 1)Sb 1 - F 4 0.56 1.20 0.024 46. LP ( 1) F 6 /105. BD*( 1)Sb 1 - F 5 0.56 1.20 0.024 47. LP ( 2) F 6 / 52. RY*( 4)Sb 1 1.05 0.86 0.027 47. LP ( 2) F 6 /104. BD*( 1)Sb 1 - F 4 2.66 0.43 0.031 47. LP ( 2) F 6 /105. BD*( 1)Sb 1 - F 5 2.66 0.43 0.031 48. LP ( 3) F 6 / 51. RY*( 3)Sb 1 1.05 0.86 0.027 48. LP ( 3) F 6 /102. BD*( 1)Sb 1 - F 2 3.55 0.43 0.036 48. LP ( 3) F 6 /104. BD*( 1)Sb 1 - F 4 0.89 0.43 0.018 48. LP ( 3) F 6 /105. BD*( 1)Sb 1 - F 5 0.89 0.43 0.018 102. BD*( 1)Sb 1 - F 2 / 50. RY*( 2)Sb 1 2.03 0.47 0.100 102. BD*( 1)Sb 1 - F 2 / 66. RY*( 1) F 3 0.55 1.72 0.101 102. BD*( 1)Sb 1 - F 2 / 93. RY*( 1) F 6 0.55 1.72 0.101 102. BD*( 1)Sb 1 - F 2 /103. BD*( 1)Sb 1 - F 3 35.84 0.13 0.159 102. BD*( 1)Sb 1 - F 2 /106. BD*( 1)Sb 1 - F 6 35.84 0.13 0.159 103. BD*( 1)Sb 1 - F 3 / 53. RY*( 5)Sb 1 2.18 0.08 0.045 103. BD*( 1)Sb 1 - F 3 / 74. RY*( 9) F 3 0.55 2.10 0.113 103. BD*( 1)Sb 1 - F 3 / 93. RY*( 1) F 6 2.08 1.59 0.191 103. BD*( 1)Sb 1 - F 3 / 96. RY*( 4) F 6 1.06 0.91 0.103 104. BD*( 1)Sb 1 - F 4 / 49. RY*( 1)Sb 1 1.52 0.47 0.086 104. BD*( 1)Sb 1 - F 4 / 50. RY*( 2)Sb 1 0.51 0.47 0.050 104. BD*( 1)Sb 1 - F 4 / 66. RY*( 1) F 3 0.55 1.72 0.101 104. BD*( 1)Sb 1 - F 4 / 93. RY*( 1) F 6 0.55 1.72 0.101 104. BD*( 1)Sb 1 - F 4 /103. BD*( 1)Sb 1 - F 3 35.84 0.13 0.159 104. BD*( 1)Sb 1 - F 4 /106. BD*( 1)Sb 1 - F 6 35.84 0.13 0.159 105. BD*( 1)Sb 1 - F 5 / 49. RY*( 1)Sb 1 1.52 0.47 0.086 105. BD*( 1)Sb 1 - F 5 / 50. RY*( 2)Sb 1 0.51 0.47 0.050 105. BD*( 1)Sb 1 - F 5 / 66. RY*( 1) F 3 0.55 1.72 0.101 105. BD*( 1)Sb 1 - F 5 / 93. RY*( 1) F 6 0.55 1.72 0.101 105. BD*( 1)Sb 1 - F 5 /103. BD*( 1)Sb 1 - F 3 35.84 0.13 0.159 105. BD*( 1)Sb 1 - F 5 /106. BD*( 1)Sb 1 - F 6 35.84 0.13 0.159 106. BD*( 1)Sb 1 - F 6 / 53. RY*( 5)Sb 1 2.18 0.08 0.045 106. BD*( 1)Sb 1 - F 6 / 66. RY*( 1) F 3 2.08 1.59 0.191 106. BD*( 1)Sb 1 - F 6 / 69. RY*( 4) F 3 1.06 0.91 0.103 106. BD*( 1)Sb 1 - F 6 /101. RY*( 9) F 6 0.55 2.10 0.113 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Sb) 1. BD ( 1)Sb 1 - F 2 1.92055 -0.67808 103(g),106(g),66(v),93(v) 102(g) 2. BD ( 1)Sb 1 - F 3 1.88711 -0.64554 102(g),104(g),105(g),106(g) 93(v),103(g),66(g),96(v) 69(g) 3. BD ( 1)Sb 1 - F 4 1.92055 -0.67808 103(g),106(g),66(v),93(v) 104(g) 4. BD ( 1)Sb 1 - F 5 1.92055 -0.67808 103(g),106(g),66(v),93(v) 105(g) 5. BD ( 1)Sb 1 - F 6 1.88711 -0.64554 102(g),104(g),105(g),103(g) 66(v),106(g),93(g),69(v) 96(g) 6. CR ( 1)Sb 1 2.00000 -198.74666 7. CR ( 2)Sb 1 2.00000 -890.27624 8. CR ( 3)Sb 1 2.00000 -176.55200 9. CR ( 4)Sb 1 1.99995 -7.51354 103(g),106(g),102(g),104(g) 105(g) 10. CR ( 5)Sb 1 2.00000 -144.52514 11. CR ( 6)Sb 1 2.00000 -26.71800 12. CR ( 7)Sb 1 1.99995 -11.06571 13. CR ( 8)Sb 1 2.00000 -144.52514 14. CR ( 9)Sb 1 2.00000 -26.71800 15. CR ( 10)Sb 1 1.99995 -11.06571 16. CR ( 11)Sb 1 2.00000 -144.52448 17. CR ( 12)Sb 1 1.99999 -26.71668 18. CR ( 13)Sb 1 1.99994 -11.06071 19. CR ( 14)Sb 1 2.00000 -19.80821 20. CR ( 15)Sb 1 1.99902 -1.64748 104(g),105(g) 21. CR ( 16)Sb 1 2.00000 -19.80712 22. CR ( 17)Sb 1 1.99991 -1.64623 23. CR ( 18)Sb 1 2.00000 -19.80712 24. CR ( 19)Sb 1 1.99991 -1.64623 25. CR ( 20)Sb 1 2.00000 -19.80821 26. CR ( 21)Sb 1 1.99902 -1.64748 102(g) 27. CR ( 22)Sb 1 2.00000 -19.80681 28. CR ( 23)Sb 1 1.99970 -1.64161 103(g),106(g) 29. CR ( 1) F 2 1.99999 -24.59174 30. CR ( 1) F 3 2.00000 -24.57452 106(v) 31. CR ( 1) F 4 1.99999 -24.59174 32. CR ( 1) F 5 1.99999 -24.59174 33. CR ( 1) F 6 2.00000 -24.57452 103(v) 34. LP ( 1) F 2 1.99504 -1.24083 103(v),106(v),104(v),105(v) 35. LP ( 2) F 2 1.98135 -0.47315 103(v),106(v),51(v) 36. LP ( 3) F 2 1.96354 -0.47490 104(v),105(v),49(v) 37. LP ( 1) F 3 1.99366 -1.22861 106(v),102(v),104(v),105(v) 38. LP ( 2) F 3 1.97369 -0.46079 104(v),105(v),52(v) 39. LP ( 3) F 3 1.97369 -0.46079 102(v),51(v),104(v),105(v) 40. LP ( 1) F 4 1.99504 -1.24083 103(v),106(v),102(v),105(v) 41. LP ( 2) F 4 1.98135 -0.47315 103(v),106(v),52(v) 42. LP ( 3) F 4 1.96354 -0.47490 102(v),105(v),50(v) 43. LP ( 1) F 5 1.99504 -1.24083 103(v),106(v),102(v),104(v) 44. LP ( 2) F 5 1.98135 -0.47315 103(v),106(v),52(v) 45. LP ( 3) F 5 1.96354 -0.47490 102(v),104(v),50(v) 46. LP ( 1) F 6 1.99366 -1.22861 103(v),102(v),104(v),105(v) 47. LP ( 2) F 6 1.97369 -0.46079 104(v),105(v),52(v) 48. LP ( 3) F 6 1.97369 -0.46079 102(v),51(v),104(v),105(v) 49. RY*( 1)Sb 1 0.00821 0.44389 50. RY*( 2)Sb 1 0.00821 0.44389 51. RY*( 3)Sb 1 0.00684 0.39743 52. RY*( 4)Sb 1 0.00684 0.39743 53. RY*( 5)Sb 1 0.00159 0.18233 54. RY*( 6)Sb 1 0.00079 0.19499 55. RY*( 7)Sb 1 0.00079 0.19499 56. RY*( 8)Sb 1 0.00035 0.20083 57. RY*( 1) F 2 0.00065 1.57360 58. RY*( 2) F 2 0.00039 0.75140 59. RY*( 3) F 2 0.00012 0.83257 60. RY*( 4) F 2 0.00005 1.23501 61. RY*( 5) F 2 0.00006 2.20298 62. RY*( 6) F 2 0.00001 2.19539 63. RY*( 7) F 2 0.00002 2.11375 64. RY*( 8) F 2 0.00002 2.01179 65. RY*( 9) F 2 0.00000 2.18207 66. RY*( 1) F 3 0.00071 1.68748 67. RY*( 2) F 3 0.00032 0.75363 68. RY*( 3) F 3 0.00032 0.75363 69. RY*( 4) F 3 0.00007 1.00550 70. RY*( 5) F 3 0.00005 2.22327 71. RY*( 6) F 3 0.00005 2.22327 72. RY*( 7) F 3 0.00001 2.20749 73. RY*( 8) F 3 0.00001 2.20749 74. RY*( 9) F 3 0.00001 2.19585 75. RY*( 1) F 4 0.00065 1.57360 76. RY*( 2) F 4 0.00039 0.75140 77. RY*( 3) F 4 0.00012 0.83257 78. RY*( 4) F 4 0.00005 1.23501 79. RY*( 5) F 4 0.00006 2.20298 80. RY*( 6) F 4 0.00002 2.03347 81. RY*( 7) F 4 0.00001 2.19539 82. RY*( 8) F 4 0.00002 2.09207 83. RY*( 9) F 4 0.00000 2.18207 84. RY*( 1) F 5 0.00065 1.57360 85. RY*( 2) F 5 0.00039 0.75140 86. RY*( 3) F 5 0.00012 0.83257 87. RY*( 4) F 5 0.00005 1.23501 88. RY*( 5) F 5 0.00006 2.20298 89. RY*( 6) F 5 0.00002 2.03347 90. RY*( 7) F 5 0.00001 2.19539 91. RY*( 8) F 5 0.00002 2.09207 92. RY*( 9) F 5 0.00000 2.18207 93. RY*( 1) F 6 0.00071 1.68748 94. RY*( 2) F 6 0.00032 0.75363 95. RY*( 3) F 6 0.00032 0.75363 96. RY*( 4) F 6 0.00007 1.00550 97. RY*( 5) F 6 0.00005 2.22327 98. RY*( 6) F 6 0.00005 2.22327 99. RY*( 7) F 6 0.00001 2.20749 100. RY*( 8) F 6 0.00001 2.20749 101. RY*( 9) F 6 0.00001 2.19585 102. BD*( 1)Sb 1 - F 2 0.14592 -0.02867 105(g),104(g),103(g),106(g) 50(g),66(v),93(v) 103. BD*( 1)Sb 1 - F 3 0.14324 0.09893 106(g),102(g),104(g),105(g) 53(g),93(v),96(v),74(g) 104. BD*( 1)Sb 1 - F 4 0.14592 -0.02867 105(g),102(g),103(g),106(g) 49(g),66(v),93(v) 105. BD*( 1)Sb 1 - F 5 0.14592 -0.02867 104(g),102(g),103(g),106(g) 49(g),66(v),93(v) 106. BD*( 1)Sb 1 - F 6 0.14324 0.09893 103(g),102(g),104(g),105(g) 53(g),66(v),69(v),101(g) ------------------------------- Total Lewis 95.23503 ( 99.2032%) Valence non-Lewis 0.72423 ( 0.7544%) Rydberg non-Lewis 0.04074 ( 0.0424%) ------------------------------- Total unit 1 96.00000 (100.0000%) Charge unit 1 0.00000 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 0.027818955 -0.016061281 0.000000000 3 9 0.000000000 0.000000000 -0.028466810 4 9 -0.027818955 -0.016061281 0.000000000 5 9 0.000000000 0.032122562 0.000000000 6 9 0.000000000 0.000000000 0.028466810 ------------------------------------------------------------------- Cartesian Forces: Max 0.032122562 RMS 0.016186921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032122562 RMS 0.014319788 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05505 0.07570 0.10060 0.12615 0.12615 Eigenvalues --- 0.17718 0.18573 0.18573 0.18573 0.18573 Eigenvalues --- 0.18573 0.21583 RFO step: Lambda=-2.26345785D-02 EMin= 5.50525878D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.06255432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.24D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76055 -0.03212 0.00000 -0.14032 -0.14032 3.62023 R2 3.76056 -0.02847 0.00000 -0.12435 -0.12435 3.63620 R3 3.76055 -0.03212 0.00000 -0.14032 -0.14032 3.62023 R4 3.76055 -0.03212 0.00000 -0.14032 -0.14032 3.62023 R5 3.76056 -0.02847 0.00000 -0.12435 -0.12435 3.63620 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.032123 0.000450 NO RMS Force 0.014320 0.000300 NO Maximum Displacement 0.140324 0.001800 NO RMS Displacement 0.062554 0.001200 NO Predicted change in Energy=-1.224463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 -1.659083 0.957872 0.000000 3 9 0 0.000000 0.000000 1.924195 4 9 0 1.659083 0.957872 0.000000 5 9 0 0.000000 -1.915744 0.000000 6 9 0 0.000000 0.000000 -1.924195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.915744 0.000000 3 F 1.924195 2.715253 0.000000 4 F 1.915744 3.318166 2.715253 0.000000 5 F 1.915744 3.318166 2.715253 3.318166 0.000000 6 F 1.924195 2.715253 3.848389 2.715253 2.715253 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.915744 0.000000 3 9 0 0.000000 0.000000 1.924195 4 9 0 1.659083 -0.957872 0.000000 5 9 0 -1.659083 -0.957872 0.000000 6 9 0 0.000000 0.000000 -1.924195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4160390 2.0604799 2.0604799 Standard basis: DGDZVP (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 44 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 114 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 777.4318849060 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.10D-02 NBF= 44 12 25 25 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 44 12 25 25 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tr1318\Term 2\Mol Model 2\SBF5\SbF5_Optimised_DGDZVP.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 (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 5.40D-02 ExpMax= 2.56D+05 ExpMxC= 3.84D+04 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 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=20260630. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6814.68817272 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0023 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 0.001149908 -0.000663899 0.000000000 3 9 0.000000000 0.000000000 -0.001706444 4 9 -0.001149908 -0.000663899 0.000000000 5 9 0.000000000 0.001327799 0.000000000 6 9 0.000000000 0.000000000 0.001706444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706444 RMS 0.000785743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001706444 RMS 0.000695109 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.14D-02 DEPred=-1.22D-02 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.35D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05505 0.07570 0.10060 0.12615 0.12615 Eigenvalues --- 0.17718 0.18562 0.18573 0.18573 0.18573 Eigenvalues --- 0.21583 0.21812 RFO step: Lambda=-2.15045183D-06 EMin= 5.50525878D-02 Quartic linear search produced a step of 0.04123. Iteration 1 RMS(Cart)= 0.00268122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.99D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62023 -0.00133 -0.00579 0.00114 -0.00465 3.61558 R2 3.63620 -0.00171 -0.00513 -0.00196 -0.00709 3.62911 R3 3.62023 -0.00133 -0.00579 0.00114 -0.00465 3.61558 R4 3.62023 -0.00133 -0.00579 0.00114 -0.00465 3.61558 R5 3.63620 -0.00171 -0.00513 -0.00196 -0.00709 3.62911 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.007089 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-2.496233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 -1.656953 0.956642 0.000000 3 9 0 0.000000 0.000000 1.920443 4 9 0 1.656953 0.956642 0.000000 5 9 0 0.000000 -1.913284 0.000000 6 9 0 0.000000 0.000000 -1.920443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.913284 0.000000 3 F 1.920443 2.710859 0.000000 4 F 1.913284 3.313905 2.710859 0.000000 5 F 1.913284 3.313905 2.710859 3.313905 0.000000 6 F 1.920443 2.710859 3.840886 2.710859 2.710859 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.913284 0.000000 3 9 0 0.000000 0.000000 1.920443 4 9 0 1.656953 -0.956642 0.000000 5 9 0 -1.656953 -0.956642 0.000000 6 9 0 0.000000 0.000000 -1.920443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4222556 2.0673617 2.0673617 Standard basis: DGDZVP (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 44 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 114 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 778.6392001448 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.07D-02 NBF= 44 12 25 25 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 44 12 25 25 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tr1318\Term 2\Mol Model 2\SBF5\SbF5_Optimised_DGDZVP.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 (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=20260630. 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. SCF Done: E(RB3LYP) = -6814.68819375 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0023 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 0.000055442 -0.000032010 0.000000000 3 9 0.000000000 0.000000000 0.000117630 4 9 -0.000055442 -0.000032010 0.000000000 5 9 0.000000000 0.000064019 0.000000000 6 9 0.000000000 0.000000000 -0.000117630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117630 RMS 0.000047122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117630 RMS 0.000041687 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.10D-05 DEPred=-2.50D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 8.4853D-01 3.8576D-02 Trust test= 8.43D-01 RLast= 1.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.05505 0.07570 0.10060 0.12615 0.12615 Eigenvalues --- 0.17718 0.18573 0.18573 0.18573 0.18792 Eigenvalues --- 0.21583 0.26368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.15670838D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98218 0.01782 Iteration 1 RMS(Cart)= 0.00021941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.97D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61558 -0.00006 0.00008 -0.00045 -0.00037 3.61522 R2 3.62911 0.00012 0.00013 0.00047 0.00059 3.62971 R3 3.61558 -0.00006 0.00008 -0.00045 -0.00037 3.61522 R4 3.61558 -0.00006 0.00008 -0.00045 -0.00037 3.61522 R5 3.62911 0.00012 0.00013 0.00047 0.00059 3.62971 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.049973D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9133 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.9204 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.9133 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.9133 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.9204 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -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(4,1,5) 120.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(3,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 120.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 -1.656953 0.956642 0.000000 3 9 0 0.000000 0.000000 1.920443 4 9 0 1.656953 0.956642 0.000000 5 9 0 0.000000 -1.913284 0.000000 6 9 0 0.000000 0.000000 -1.920443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.913284 0.000000 3 F 1.920443 2.710859 0.000000 4 F 1.913284 3.313905 2.710859 0.000000 5 F 1.913284 3.313905 2.710859 3.313905 0.000000 6 F 1.920443 2.710859 3.840886 2.710859 2.710859 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.913284 0.000000 3 9 0 0.000000 0.000000 1.920443 4 9 0 1.656953 -0.956642 0.000000 5 9 0 -1.656953 -0.956642 0.000000 6 9 0 0.000000 0.000000 -1.920443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4222556 2.0673617 2.0673617 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (A1') (A1') (E') (E') (E") (E") (E') (E') (A2") (A1') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') The electronic state is 1-A1'. 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91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00000 0.00000 0.00000 96 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 5PX 0.00000 0.00000 -0.00001 0.00000 -0.00008 100 5PY 0.00000 0.00000 0.00000 0.00000 -0.00003 101 5PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00008 102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.58396 82 4PX 0.00000 0.98311 83 4PY 0.00000 0.00000 1.08663 84 4PZ 0.00000 0.00000 0.00000 1.17272 85 5PX 0.00000 0.18952 0.00000 0.00000 0.17146 86 5PY 0.00000 0.00000 0.22298 0.00000 0.00000 87 5PZ 0.00000 0.00000 0.00000 0.24735 0.00000 88 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 95 3S 0.00007 0.00000 0.00000 -0.00007 0.00001 96 4PX -0.00006 0.00000 0.00000 0.00000 -0.00027 97 4PY -0.00002 0.00000 0.00000 0.00000 -0.00020 98 4PZ -0.00004 0.00000 0.00000 0.00000 -0.00085 99 5PX -0.00106 -0.00025 -0.00020 -0.00037 -0.00121 100 5PY -0.00035 -0.00020 0.00000 -0.00012 -0.00115 101 5PZ -0.00053 -0.00076 -0.00025 -0.00053 -0.00375 102 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00002 103 6D+1 -0.00001 0.00000 0.00000 0.00000 -0.00001 104 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 5PY 0.21293 87 5PZ 0.00000 0.24148 88 6D 0 0.00000 0.00000 0.00049 89 6D+1 0.00000 0.00000 0.00000 0.00074 90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00025 91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 6 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000 94 2S -0.00002 -0.00009 0.00000 0.00000 0.00000 95 3S 0.00000 -0.00122 0.00000 0.00000 0.00000 96 4PX -0.00020 -0.00039 0.00000 0.00000 0.00000 97 4PY 0.00000 -0.00013 0.00000 0.00000 0.00000 98 4PZ -0.00028 -0.00049 0.00000 0.00000 0.00000 99 5PX -0.00115 -0.00210 0.00002 -0.00001 0.00000 100 5PY -0.00002 -0.00070 0.00001 0.00000 0.00000 101 5PZ -0.00125 -0.00248 0.00000 -0.00001 0.00000 102 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 103 6D+1 -0.00001 -0.00001 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000 91 92 93 94 95 91 6D+2 0.00110 92 6D-2 0.00000 0.00122 93 6 F 1S 0.00000 0.00000 2.12427 94 2S 0.00000 0.00000 -0.07592 0.60297 95 3S 0.00000 0.00000 -0.04786 0.45376 0.57407 96 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 5PX 0.00000 -0.00001 0.00000 0.00000 0.00000 100 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PX 1.15416 97 4PY 0.00000 1.15416 98 4PZ 0.00000 0.00000 0.93588 99 5PX 0.24556 0.00000 0.00000 0.24206 100 5PY 0.00000 0.24556 0.00000 0.00000 0.24206 101 5PZ 0.00000 0.00000 0.17996 0.00000 0.00000 102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 5PZ 0.16180 102 6D 0 0.00000 0.00179 103 6D+1 0.00000 0.00000 0.00096 104 6D-1 0.00000 0.00000 0.00000 0.00096 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 106 6D-2 0.00000 Gross orbital populations: 1 1 1 Sb 1S 1.99997 2 2S 1.99998 3 3S 2.00086 4 4S 2.00009 5 5S 0.93319 6 6S 0.02913 7 7PX 1.99980 8 7PY 1.99980 9 7PZ 1.99981 10 8PX 1.99703 11 8PY 1.99703 12 8PZ 1.99716 13 9PX 2.00856 14 9PY 2.00856 15 9PZ 2.00850 16 10PX 0.49855 17 10PY 0.49855 18 10PZ 0.51000 19 11PX -0.00325 20 11PY -0.00325 21 11PZ -0.00385 22 12D 0 1.99919 23 12D+1 1.99914 24 12D-1 1.99914 25 12D+2 1.99916 26 12D-2 1.99916 27 13D 0 2.00568 28 13D+1 1.99930 29 13D-1 1.99930 30 13D+2 2.00008 31 13D-2 2.00008 32 14D 0 0.10986 33 14D+1 0.11979 34 14D-1 0.11979 35 14D+2 0.11254 36 14D-2 0.11254 37 2 F 1S 1.99952 38 2S 0.98899 39 3S 0.96747 40 4PX 1.39943 41 4PY 1.18647 42 4PZ 1.43453 43 5PX 0.50737 44 5PY 0.39043 45 5PZ 0.50087 46 6D 0 0.00110 47 6D+1 0.00001 48 6D-1 0.00156 49 6D+2 0.00282 50 6D-2 0.00188 51 3 F 1S 1.99951 52 2S 0.98747 53 3S 0.96620 54 4PX 1.41686 55 4PY 1.41686 56 4PZ 1.19171 57 5PX 0.50611 58 5PY 0.50611 59 5PZ 0.40298 60 6D 0 0.00383 61 6D+1 0.00160 62 6D-1 0.00160 63 6D+2 0.00002 64 6D-2 0.00002 65 4 F 1S 1.99952 66 2S 0.98899 67 3S 0.96747 68 4PX 1.23971 69 4PY 1.34619 70 4PZ 1.43453 71 5PX 0.41966 72 5PY 0.47813 73 5PZ 0.50087 74 6D 0 0.00110 75 6D+1 0.00117 76 6D-1 0.00040 77 6D+2 0.00211 78 6D-2 0.00258 79 5 F 1S 1.99952 80 2S 0.98899 81 3S 0.96747 82 4PX 1.23971 83 4PY 1.34619 84 4PZ 1.43453 85 5PX 0.41966 86 5PY 0.47813 87 5PZ 0.50087 88 6D 0 0.00110 89 6D+1 0.00117 90 6D-1 0.00040 91 6D+2 0.00211 92 6D-2 0.00258 93 6 F 1S 1.99951 94 2S 0.98747 95 3S 0.96620 96 4PX 1.41686 97 4PY 1.41686 98 4PZ 1.19171 99 5PX 0.50611 100 5PY 0.50611 101 5PZ 0.40298 102 6D 0 0.00383 103 6D+1 0.00160 104 6D-1 0.00160 105 6D+2 0.00002 106 6D-2 0.00002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 47.722981 0.260975 0.272536 0.260975 0.260975 0.272536 2 F 0.260975 9.168835 -0.023058 -0.000632 -0.000632 -0.023058 3 F 0.272536 -0.023058 9.197258 -0.023058 -0.023058 0.000247 4 F 0.260975 -0.000632 -0.023058 9.168835 -0.000632 -0.023058 5 F 0.260975 -0.000632 -0.023058 -0.000632 9.168835 -0.023058 6 F 0.272536 -0.023058 0.000247 -0.023058 -0.023058 9.197258 Mulliken charges: 1 1 Sb 1.949021 2 F -0.382429 3 F -0.400867 4 F -0.382429 5 F -0.382429 6 F -0.400867 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 1.949021 2 F -0.382429 3 F -0.400867 4 F -0.382429 5 F -0.382429 6 F -0.400867 Electronic spatial extent (au): = 714.5009 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= -54.3548 YY= -54.3548 ZZ= -58.7161 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4537 YY= 1.4537 ZZ= -2.9075 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.6805 ZZZ= 0.0000 XYY= 0.0000 XXY= 7.6805 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.3069 YYYY= -226.3069 ZZZZ= -305.8838 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.4356 XXZZ= -80.7619 YYZZ= -80.7619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.786392001448D+02 E-N=-1.773351075287D+04 KE= 6.799237223813D+03 Symmetry A1 KE= 4.615379644313D+03 Symmetry A2 KE= 1.826739723185D+02 Symmetry B1 KE= 1.000588930902D+03 Symmetry B2 KE= 1.000594676279D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -1075.033863 1272.089015 2 (A1')--O -160.659079 266.598689 3 (E')--O -150.555254 267.328389 4 (E')--O -150.555254 267.328389 5 (A2")--O -150.554680 267.329959 6 (A1')--O -31.885641 77.273847 7 (E')--O -27.664823 75.375926 8 (E')--O -27.664823 75.375926 9 (A2")--O -27.662951 75.380711 10 (E')--O -24.747774 36.771015 11 (E')--O -24.747774 36.771015 12 (A1')--O -24.747770 36.770315 13 (A1')--O -24.729012 36.771466 14 (A2")--O -24.729009 36.770406 15 (E')--O -19.823739 71.401094 16 (E')--O -19.823739 71.401094 17 (E")--O -19.822549 71.402786 18 (E")--O -19.822549 71.402786 19 (A1')--O -19.822150 71.395595 20 (A1')--O -5.505687 21.144541 21 (E')--O -4.057813 19.091480 22 (E')--O -4.057813 19.091480 23 (A2")--O -4.054464 19.091794 24 (A1')--O -1.623548 13.050723 25 (E')--O -1.619650 13.265969 26 (E')--O -1.619650 13.265969 27 (E")--O -1.610972 13.469663 28 (E")--O -1.610972 13.469663 29 (A1')--O -1.254277 3.760483 30 (E')--O -1.228000 4.182308 31 (E')--O -1.228000 4.182308 32 (A2")--O -1.218717 3.931496 33 (A1')--O -1.196466 4.526455 34 (A1')--O -0.675841 3.613601 35 (E')--O -0.559600 3.154622 36 (E')--O -0.559600 3.154622 37 (A2")--O -0.558182 3.143889 38 (E")--O -0.498318 3.060808 39 (E")--O -0.498318 3.060808 40 (E')--O -0.489536 3.239766 41 (E')--O -0.489536 3.239766 42 (A2')--O -0.480088 3.227699 43 (A1')--O -0.477514 3.628326 44 (A2")--O -0.471970 3.312098 45 (E')--O -0.462744 3.256197 46 (E')--O -0.462744 3.256197 47 (E")--O -0.452187 3.403730 48 (E")--O -0.452187 3.403730 49 (A1')--V -0.187790 4.525029 50 (E')--V -0.053321 3.145463 51 (E')--V -0.053321 3.145463 52 (A2")--V 0.015269 2.865333 53 (E')--V 0.116367 1.652973 54 (E')--V 0.116367 1.652973 55 (A2")--V 0.145176 2.813144 56 (A1')--V 0.161591 2.229855 57 (E")--V 0.282292 2.707508 58 (E")--V 0.282292 2.707508 59 (E')--V 0.365449 3.213673 60 (E')--V 0.365449 3.213673 61 (A1')--V 0.398410 2.147305 62 (E")--V 0.673044 2.799698 63 (E")--V 0.673044 2.799698 64 (A2')--V 0.673057 3.253162 65 (E')--V 0.687729 3.166407 66 (E')--V 0.687729 3.166407 67 (A2")--V 0.709088 3.137543 68 (A1')--V 0.727447 3.217406 69 (A1')--V 0.802226 4.085495 70 (E')--V 0.815863 3.291782 71 (E')--V 0.815863 3.291782 72 (E")--V 0.842559 3.296041 73 (E")--V 0.842559 3.296041 74 (E')--V 0.865921 3.318156 75 (E')--V 0.865921 3.318156 76 (A2")--V 0.970266 3.434128 77 (A1')--V 1.708531 5.368984 78 (A2")--V 1.745061 5.324459 79 (E')--V 1.807450 5.053668 80 (E')--V 1.807450 5.053668 81 (A1')--V 1.991319 4.910701 82 (A2')--V 2.127457 3.499240 83 (E")--V 2.147728 3.525795 84 (E")--V 2.147728 3.525795 85 (E')--V 2.148258 3.553464 86 (E')--V 2.148258 3.553464 87 (A2")--V 2.154865 3.577494 88 (A1')--V 2.163441 3.672241 89 (E")--V 2.179157 3.503880 90 (E")--V 2.179157 3.503880 91 (E')--V 2.179544 3.510395 92 (E')--V 2.179544 3.510395 93 (A1")--V 2.180955 3.500001 94 (E')--V 2.195007 3.518749 95 (E')--V 2.195007 3.518749 96 (E")--V 2.201635 3.510426 97 (E")--V 2.201635 3.510426 98 (E')--V 2.321307 3.898027 99 (E')--V 2.321307 3.898027 100 (A1')--V 2.347877 4.164098 101 (E")--V 2.457251 3.929771 102 (E")--V 2.457251 3.929771 103 (A2")--V 2.458639 4.697610 104 (A1')--V 2.486052 4.994803 105 (E')--V 2.571499 5.074194 106 (E')--V 2.571499 5.074194 Total kinetic energy from orbitals= 6.799237223813D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: SbF5 Optimisation Storage needed: 34294 in NPA, 45334 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Sb 1 S Cor( 3S) 2.00000 -171.77531 2 Sb 1 S Cor( 1S) 2.00000 -913.43966 3 Sb 1 S Cor( 2S) 2.00000 -180.21858 4 Sb 1 S Cor( 4S) 1.99992 -7.58294 5 Sb 1 S Val( 5S) 0.81288 -0.46163 6 Sb 1 S Ryd( 6S) 0.00028 0.19638 7 Sb 1 px Cor( 2p) 2.00000 -145.96759 8 Sb 1 px Cor( 3p) 1.99999 -26.06106 9 Sb 1 px Cor( 4p) 1.99994 -10.23866 10 Sb 1 px Val( 5p) 0.33488 -0.13319 11 Sb 1 px Ryd( 6p) 0.00123 0.15298 12 Sb 1 py Cor( 2p) 2.00000 -145.96759 13 Sb 1 py Cor( 3p) 1.99999 -26.06106 14 Sb 1 py Cor( 4p) 1.99994 -10.23866 15 Sb 1 py Val( 5p) 0.33488 -0.13319 16 Sb 1 py Ryd( 6p) 0.00123 0.15298 17 Sb 1 pz Cor( 2p) 2.00000 -145.96688 18 Sb 1 pz Cor( 3p) 1.99999 -26.05968 19 Sb 1 pz Cor( 4p) 1.99992 -10.23313 20 Sb 1 pz Val( 5p) 0.33437 -0.08256 21 Sb 1 pz Ryd( 6p) 0.00139 0.18744 22 Sb 1 dxy Cor( 3d) 2.00000 -19.80263 23 Sb 1 dxy Cor( 4d) 1.99872 -1.63041 24 Sb 1 dxy Ryd( 5d) 0.00590 0.55215 25 Sb 1 dxz Cor( 3d) 2.00000 -19.80144 26 Sb 1 dxz Cor( 4d) 1.99991 -1.62938 27 Sb 1 dxz Ryd( 5d) 0.00694 0.43296 28 Sb 1 dyz Cor( 3d) 2.00000 -19.80144 29 Sb 1 dyz Cor( 4d) 1.99991 -1.62938 30 Sb 1 dyz Ryd( 5d) 0.00694 0.43296 31 Sb 1 dx2y2 Cor( 3d) 2.00000 -19.80263 32 Sb 1 dx2y2 Cor( 4d) 1.99872 -1.63041 33 Sb 1 dx2y2 Ryd( 5d) 0.00590 0.55215 34 Sb 1 dz2 Cor( 3d) 2.00000 -19.80108 35 Sb 1 dz2 Cor( 4d) 1.99965 -1.62405 36 Sb 1 dz2 Ryd( 5d) 0.00435 0.65079 37 F 2 S Cor( 1S) 1.99999 -24.57654 38 F 2 S Val( 2S) 1.95797 -1.35228 39 F 2 S Ryd( 3S) 0.00058 1.81067 40 F 2 px Val( 2p) 1.95949 -0.48032 41 F 2 px Ryd( 3p) 0.00014 0.75253 42 F 2 py Val( 2p) 1.72200 -0.50916 43 F 2 py Ryd( 3p) 0.00046 0.82141 44 F 2 pz Val( 2p) 1.97867 -0.47835 45 F 2 pz Ryd( 3p) 0.00049 0.75383 46 F 2 dxy Ryd( 3d) 0.00160 2.20058 47 F 2 dxz Ryd( 3d) 0.00002 2.18845 48 F 2 dyz Ryd( 3d) 0.00150 2.20626 49 F 2 dx2y2 Ryd( 3d) 0.00214 2.22171 50 F 2 dz2 Ryd( 3d) 0.00079 2.20366 51 F 3 S Cor( 1S) 1.99999 -24.55737 52 F 3 S Val( 2S) 1.95825 -1.33537 53 F 3 S Ryd( 3S) 0.00066 1.86497 54 F 3 px Val( 2p) 1.97110 -0.46327 55 F 3 px Ryd( 3p) 0.00041 0.76304 56 F 3 py Val( 2p) 1.97110 -0.46327 57 F 3 py Ryd( 3p) 0.00041 0.76304 58 F 3 pz Val( 2p) 1.72924 -0.49181 59 F 3 pz Ryd( 3p) 0.00042 0.83957 60 F 3 dxy Ryd( 3d) 0.00001 2.20584 61 F 3 dxz Ryd( 3d) 0.00151 2.22299 62 F 3 dyz Ryd( 3d) 0.00151 2.22299 63 F 3 dx2y2 Ryd( 3d) 0.00001 2.20584 64 F 3 dz2 Ryd( 3d) 0.00275 2.24169 65 F 4 S Cor( 1S) 1.99999 -24.57654 66 F 4 S Val( 2S) 1.95797 -1.35228 67 F 4 S Ryd( 3S) 0.00058 1.81067 68 F 4 px Val( 2p) 1.78137 -0.50195 69 F 4 px Ryd( 3p) 0.00038 0.80419 70 F 4 py Val( 2p) 1.90012 -0.48753 71 F 4 py Ryd( 3p) 0.00022 0.76975 72 F 4 pz Val( 2p) 1.97867 -0.47835 73 F 4 pz Ryd( 3p) 0.00049 0.75383 74 F 4 dxy Ryd( 3d) 0.00200 2.21643 75 F 4 dxz Ryd( 3d) 0.00113 2.20181 76 F 4 dyz Ryd( 3d) 0.00039 2.19290 77 F 4 dx2y2 Ryd( 3d) 0.00174 2.20586 78 F 4 dz2 Ryd( 3d) 0.00079 2.20366 79 F 5 S Cor( 1S) 1.99999 -24.57654 80 F 5 S Val( 2S) 1.95797 -1.35228 81 F 5 S Ryd( 3S) 0.00058 1.81067 82 F 5 px Val( 2p) 1.78137 -0.50195 83 F 5 px Ryd( 3p) 0.00038 0.80419 84 F 5 py Val( 2p) 1.90012 -0.48753 85 F 5 py Ryd( 3p) 0.00022 0.76975 86 F 5 pz Val( 2p) 1.97867 -0.47835 87 F 5 pz Ryd( 3p) 0.00049 0.75383 88 F 5 dxy Ryd( 3d) 0.00200 2.21643 89 F 5 dxz Ryd( 3d) 0.00113 2.20181 90 F 5 dyz Ryd( 3d) 0.00039 2.19290 91 F 5 dx2y2 Ryd( 3d) 0.00174 2.20586 92 F 5 dz2 Ryd( 3d) 0.00079 2.20366 93 F 6 S Cor( 1S) 1.99999 -24.55737 94 F 6 S Val( 2S) 1.95825 -1.33537 95 F 6 S Ryd( 3S) 0.00066 1.86497 96 F 6 px Val( 2p) 1.97110 -0.46327 97 F 6 px Ryd( 3p) 0.00041 0.76304 98 F 6 py Val( 2p) 1.97110 -0.46327 99 F 6 py Ryd( 3p) 0.00041 0.76304 100 F 6 pz Val( 2p) 1.72924 -0.49181 101 F 6 pz Ryd( 3p) 0.00042 0.83957 102 F 6 dxy Ryd( 3d) 0.00001 2.20584 103 F 6 dxz Ryd( 3d) 0.00151 2.22299 104 F 6 dyz Ryd( 3d) 0.00151 2.22299 105 F 6 dx2y2 Ryd( 3d) 0.00001 2.20584 106 F 6 dz2 Ryd( 3d) 0.00275 2.24169 WARNING: 2 low occupancy (<1.9990e) core orbitals found on Sb 1 WARNING: Population inversion found on atom Sb 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sb 1 3.15225 45.99660 1.81699 0.03416 47.84775 F 2 -0.62583 1.99999 7.61813 0.00771 9.62583 F 3 -0.63738 1.99999 7.62969 0.00769 9.63738 F 4 -0.62583 1.99999 7.61813 0.00771 9.62583 F 5 -0.62583 1.99999 7.61813 0.00771 9.62583 F 6 -0.63738 1.99999 7.62969 0.00769 9.63738 ======================================================================= * Total * 0.00000 55.99656 39.93076 0.07268 96.00000 Natural Population -------------------------------------------------------- Core 55.99656 ( 99.9939% of 56) Valence 39.93076 ( 99.8269% of 40) Natural Minimal Basis 95.92732 ( 99.9243% of 96) Natural Rydberg Basis 0.07268 ( 0.0757% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sb 1 [core]5S( 0.81)5p( 1.00)5d( 0.03) F 2 [core]2S( 1.96)2p( 5.66)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.67)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.66)3d( 0.01) F 5 [core]2S( 1.96)2p( 5.66)3d( 0.01) F 6 [core]2S( 1.96)2p( 5.67)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 95.28169 0.71831 28 5 0 15 0 5 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 2 low occupancy (<1.9990e) core orbitals found on Sb 1 -------------------------------------------------------- Core 55.99657 ( 99.994% of 56) Valence Lewis 39.28513 ( 98.213% of 40) ================== ============================ Total Lewis 95.28169 ( 99.252% of 96) ----------------------------------------------------- Valence non-Lewis 0.67622 ( 0.704% of 96) Rydberg non-Lewis 0.04209 ( 0.044% of 96) ================== ============================ Total non-Lewis 0.71831 ( 0.748% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.93252) BD ( 1)Sb 1 - F 2 ( 13.62%) 0.3691*Sb 1 s( 19.40%)p 3.41( 66.21%)d 0.74( 14.38%) 0.0000 0.0000 0.0000 0.0000 -0.4405 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.8134 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0001 0.3732 ( 86.38%) 0.9294* F 2 s( 11.96%)p 7.34( 87.87%)d 0.01( 0.17%) 0.0000 -0.3458 -0.0068 0.0000 0.0000 0.9374 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0351 0.0212 2. (1.90071) BD ( 1)Sb 1 - F 3 ( 11.53%) 0.3396*Sb 1 s( 20.91%)p 2.39( 50.00%)d 1.39( 29.09%) 0.0000 0.0000 0.0000 0.0000 -0.4571 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5394 ( 88.47%) 0.9406* F 3 s( 11.82%)p 7.45( 88.03%)d 0.01( 0.16%) 0.0000 -0.3437 -0.0072 0.0000 0.0000 0.0000 0.0000 0.9382 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0398 3. (1.93252) BD ( 1)Sb 1 - F 4 ( 13.62%) 0.3691*Sb 1 s( 19.40%)p 3.41( 66.21%)d 0.74( 14.38%) 0.0000 0.0000 0.0000 0.0000 -0.4405 0.0050 0.0000 0.0000 0.0001 0.7045 0.0178 0.0000 0.0000 0.0000 -0.4067 -0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0337 0.0000 0.0001 0.3732 ( 86.38%) 0.9294* F 4 s( 11.96%)p 7.34( 87.87%)d 0.01( 0.17%) 0.0000 -0.3458 -0.0068 0.8118 -0.0030 -0.4687 0.0017 0.0000 0.0000 0.0304 0.0000 0.0000 -0.0175 0.0212 4. (1.93252) BD ( 1)Sb 1 - F 5 ( 13.62%) 0.3691*Sb 1 s( 19.40%)p 3.41( 66.21%)d 0.74( 14.38%) 0.0000 0.0000 0.0000 0.0000 0.4405 -0.0050 0.0000 0.0000 0.0001 0.7045 0.0178 0.0000 0.0000 0.0000 0.4067 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0337 0.0000 -0.0001 -0.3732 ( 86.38%) 0.9294* F 5 s( 11.96%)p 7.34( 87.87%)d 0.01( 0.17%) 0.0000 0.3458 0.0068 0.8118 -0.0030 0.4687 -0.0017 0.0000 0.0000 0.0304 0.0000 0.0000 0.0175 -0.0212 5. (1.90071) BD ( 1)Sb 1 - F 6 ( 11.53%) 0.3396*Sb 1 s( 20.91%)p 2.39( 50.00%)d 1.39( 29.09%) 0.0000 0.0000 0.0000 0.0000 0.4571 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5394 ( 88.47%) 0.9406* F 6 s( 11.82%)p 7.45( 88.03%)d 0.01( 0.16%) 0.0000 0.3437 0.0072 0.0000 0.0000 0.0000 0.0000 0.9382 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0398 6. (2.00000) CR ( 1)Sb 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 2)Sb 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 3)Sb 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99992) CR ( 4)Sb 1 s(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 5)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 6)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99994) CR ( 7)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 8)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 9)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99994) CR (10)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR (11)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR (12)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR (13)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR (14)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99872) CR (15)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR (16)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99991) CR (17)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (2.00000) CR (18)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99991) CR (19)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR (20)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99872) CR (21)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR (22)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 28. (1.99965) CR (23)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 29. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99999) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99502) LP ( 1) F 2 s( 88.02%)p 0.14( 11.98%)d 0.00( 0.00%) 0.0000 0.9382 -0.0025 0.0000 0.0000 0.3460 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0005 35. (1.98011) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0007 0.0000 0.0000 -0.0269 0.0000 0.0000 36. (1.96109) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.9996 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0284 0.0000 0.0000 0.0000 0.0000 37. (1.99362) LP ( 1) F 3 s( 88.17%)p 0.13( 11.83%)d 0.00( 0.00%) 0.0000 0.9390 -0.0027 0.0000 0.0000 0.0000 0.0000 0.3439 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.0015 38. (1.97256) LP ( 2) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.9996 0.0009 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0272 0.0000 0.0000 0.0000 39. (1.97256) LP ( 3) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0004 0.0000 40. (1.99502) LP ( 1) F 4 s( 88.02%)p 0.14( 11.98%)d 0.00( 0.00%) 0.0000 0.9382 -0.0025 0.2997 -0.0037 -0.1730 0.0021 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0009 0.0005 41. (1.98011) LP ( 2) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0007 0.0000 -0.0233 0.0135 0.0000 0.0000 42. (1.96109) LP ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.4998 0.0018 0.8657 0.0031 0.0000 0.0000 -0.0142 0.0000 0.0000 -0.0246 0.0000 43. (1.99502) LP ( 1) F 5 s( 88.02%)p 0.14( 11.98%)d 0.00( 0.00%) 0.0000 0.9382 -0.0025 -0.2997 0.0037 -0.1730 0.0021 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0009 0.0005 44. (1.98011) LP ( 2) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0007 0.0000 0.0233 0.0135 0.0000 0.0000 45. (1.96109) LP ( 3) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 -0.4998 -0.0018 0.8657 0.0031 0.0000 0.0000 0.0142 0.0000 0.0000 -0.0246 0.0000 46. (1.99362) LP ( 1) F 6 s( 88.17%)p 0.13( 11.83%)d 0.00( 0.00%) 0.0000 0.9390 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.3439 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0015 47. (1.97256) LP ( 2) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.9996 0.0009 0.0000 0.0000 0.0000 0.0000 0.0004 0.0272 0.0000 0.0000 0.0000 48. (1.97256) LP ( 3) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0009 0.0000 0.0000 0.0000 0.0000 0.0272 0.0004 0.0000 49. (0.00811) RY*( 1)Sb 1 s( 0.00%)p 1.00( 10.97%)d 8.11( 89.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0863 0.3198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (0.00811) RY*( 2)Sb 1 s( 0.00%)p 1.00( 10.97%)d 8.11( 89.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0863 0.3198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9436 0.0000 0.0000 0.0000 51. (0.00694) RY*( 3)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (0.00694) RY*( 4)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (0.00149) RY*( 5)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0296 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (0.00076) RY*( 6)Sb 1 s( 0.00%)p 1.00( 89.71%)d 0.11( 10.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.9472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3208 0.0000 0.0000 0.0000 55. (0.00076) RY*( 7)Sb 1 s( 0.00%)p 1.00( 89.71%)d 0.11( 10.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.9472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (0.00028) RY*( 8)Sb 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0018 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 57. (0.00083) RY*( 1) F 2 s( 52.35%)p 0.91( 47.46%)d 0.00( 0.20%) 0.0000 -0.0022 0.7235 0.0000 0.0000 0.0025 -0.6889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 -0.0432 58. (0.00049) RY*( 2) F 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.9998 0.0000 0.0000 0.0182 0.0000 0.0000 59. (0.00012) RY*( 3) F 2 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 -0.0070 0.9928 0.0000 0.0000 0.0000 0.0000 -0.1196 0.0000 0.0000 0.0000 0.0000 60. (0.00007) RY*( 4) F 2 s( 43.55%)p 1.06( 46.33%)d 0.23( 10.12%) 61. (0.00006) RY*( 5) F 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 62. (0.00002) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00003) RY*( 7) F 2 s( 0.00%)p 1.00( 1.51%)d65.15( 98.49%) 64. (0.00002) RY*( 8) F 2 s( 3.62%)p 1.24( 4.48%)d25.37( 91.90%) 65. (0.00001) RY*( 9) F 2 s( 0.49%)p 3.81( 1.89%)d99.99( 97.62%) 66. (0.00085) RY*( 1) F 3 s( 57.77%)p 0.73( 41.91%)d 0.01( 0.31%) 0.0000 -0.0008 0.7601 0.0000 0.0000 0.0000 0.0000 0.0012 -0.6474 0.0000 0.0000 0.0000 0.0000 -0.0558 67. (0.00041) RY*( 2) F 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0003 0.9985 0.0000 0.0000 0.0000 0.0000 0.0277 0.0466 0.0000 0.0000 0.0000 68. (0.00041) RY*( 3) F 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9985 0.0000 0.0000 0.0000 0.0000 0.0466 0.0277 0.0000 69. (0.00009) RY*( 4) F 3 s( 36.06%)p 1.49( 53.67%)d 0.28( 10.27%) 70. (0.00005) RY*( 5) F 3 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 71. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 72. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 73. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 74. (0.00001) RY*( 9) F 3 s( 6.18%)p 0.74( 4.56%)d14.45( 89.26%) 75. (0.00083) RY*( 1) F 4 s( 52.35%)p 0.91( 47.46%)d 0.00( 0.20%) 0.0000 -0.0022 0.7235 0.0022 -0.5966 -0.0013 0.3444 0.0000 0.0000 0.0086 0.0000 0.0000 -0.0050 -0.0432 76. (0.00049) RY*( 2) F 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.9998 0.0000 0.0157 -0.0091 0.0000 0.0000 77. (0.00012) RY*( 3) F 4 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 -0.0035 0.4964 -0.0060 0.8598 0.0000 0.0000 -0.0598 0.0000 0.0000 -0.1036 0.0000 78. (0.00007) RY*( 4) F 4 s( 43.55%)p 1.06( 46.33%)d 0.23( 10.12%) 79. (0.00006) RY*( 5) F 4 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 80. (0.00003) RY*( 6) F 4 s( 2.79%)p 1.36( 3.79%)d33.52( 93.42%) 81. (0.00002) RY*( 7) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 82. (0.00003) RY*( 8) F 4 s( 0.84%)p 2.63( 2.20%)d99.99( 96.97%) 83. (0.00001) RY*( 9) F 4 s( 0.49%)p 3.81( 1.89%)d99.99( 97.62%) 84. (0.00083) RY*( 1) F 5 s( 52.35%)p 0.91( 47.46%)d 0.00( 0.20%) 0.0000 -0.0022 0.7235 -0.0022 0.5966 -0.0013 0.3444 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0050 -0.0432 85. (0.00049) RY*( 2) F 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.9998 0.0000 -0.0157 -0.0091 0.0000 0.0000 86. (0.00012) RY*( 3) F 5 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 0.0035 -0.4964 -0.0060 0.8598 0.0000 0.0000 0.0598 0.0000 0.0000 -0.1036 0.0000 87. (0.00007) RY*( 4) F 5 s( 43.55%)p 1.06( 46.33%)d 0.23( 10.12%) 88. (0.00006) RY*( 5) F 5 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 89. (0.00003) RY*( 6) F 5 s( 2.79%)p 1.36( 3.79%)d33.52( 93.42%) 90. (0.00002) RY*( 7) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 8) F 5 s( 0.84%)p 2.63( 2.20%)d99.99( 96.97%) 92. (0.00001) RY*( 9) F 5 s( 0.49%)p 3.81( 1.89%)d99.99( 97.62%) 93. (0.00085) RY*( 1) F 6 s( 57.77%)p 0.73( 41.91%)d 0.01( 0.31%) 0.0000 -0.0008 0.7601 0.0000 0.0000 0.0000 0.0000 -0.0012 0.6474 0.0000 0.0000 0.0000 0.0000 -0.0558 94. (0.00041) RY*( 2) F 6 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0003 0.9985 0.0000 0.0000 0.0000 0.0000 0.0277 -0.0466 0.0000 0.0000 0.0000 95. (0.00041) RY*( 3) F 6 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9985 0.0000 0.0000 0.0000 0.0000 -0.0466 0.0277 0.0000 96. (0.00009) RY*( 4) F 6 s( 36.06%)p 1.49( 53.67%)d 0.28( 10.27%) 97. (0.00005) RY*( 5) F 6 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 98. (0.00005) RY*( 6) F 6 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 99. (0.00001) RY*( 7) F 6 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 100. (0.00001) RY*( 8) F 6 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 101. (0.00001) RY*( 9) F 6 s( 6.18%)p 0.74( 4.56%)d14.45( 89.26%) 102. (0.13745) BD*( 1)Sb 1 - F 2 ( 86.38%) 0.9294*Sb 1 s( 19.40%)p 3.41( 66.21%)d 0.74( 14.38%) 0.0000 0.0000 0.0000 0.0000 -0.4405 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.8134 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0001 0.3732 ( 13.62%) -0.3691* F 2 s( 11.96%)p 7.34( 87.87%)d 0.01( 0.17%) 0.0000 -0.3458 -0.0068 0.0000 0.0000 0.9374 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0351 0.0212 103. (0.13193) BD*( 1)Sb 1 - F 3 ( 88.47%) 0.9406*Sb 1 s( 20.91%)p 2.39( 50.00%)d 1.39( 29.09%) 0.0000 0.0000 0.0000 0.0000 -0.4571 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5394 ( 11.53%) -0.3396* F 3 s( 11.82%)p 7.45( 88.03%)d 0.01( 0.16%) 0.0000 -0.3437 -0.0072 0.0000 0.0000 0.0000 0.0000 0.9382 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0398 104. (0.13745) BD*( 1)Sb 1 - F 4 ( 86.38%) 0.9294*Sb 1 s( 19.40%)p 3.41( 66.21%)d 0.74( 14.38%) 0.0000 0.0000 0.0000 0.0000 -0.4405 0.0050 0.0000 0.0000 0.0001 0.7045 0.0178 0.0000 0.0000 0.0000 -0.4067 -0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0337 0.0000 0.0001 0.3732 ( 13.62%) -0.3691* F 4 s( 11.96%)p 7.34( 87.87%)d 0.01( 0.17%) 0.0000 -0.3458 -0.0068 0.8118 -0.0030 -0.4687 0.0017 0.0000 0.0000 0.0304 0.0000 0.0000 -0.0175 0.0212 105. (0.13745) BD*( 1)Sb 1 - F 5 ( 86.38%) 0.9294*Sb 1 s( 19.40%)p 3.41( 66.21%)d 0.74( 14.38%) 0.0000 0.0000 0.0000 0.0000 0.4405 -0.0050 0.0000 0.0000 0.0001 0.7045 0.0178 0.0000 0.0000 0.0000 0.4067 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0337 0.0000 -0.0001 -0.3732 ( 13.62%) -0.3691* F 5 s( 11.96%)p 7.34( 87.87%)d 0.01( 0.17%) 0.0000 0.3458 0.0068 0.8118 -0.0030 0.4687 -0.0017 0.0000 0.0000 0.0304 0.0000 0.0000 0.0175 -0.0212 106. (0.13193) BD*( 1)Sb 1 - F 6 ( 88.47%) 0.9406*Sb 1 s( 20.91%)p 2.39( 50.00%)d 1.39( 29.09%) 0.0000 0.0000 0.0000 0.0000 0.4571 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5394 ( 11.53%) -0.3396* F 6 s( 11.82%)p 7.45( 88.03%)d 0.01( 0.16%) 0.0000 0.3437 0.0072 0.0000 0.0000 0.0000 0.0000 0.9382 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0398 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Sb 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 2. BD ( 1)Sb 1 - F 3 0.0 0.0 180.0 0.0 180.0 -- -- -- 3. BD ( 1)Sb 1 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- 4. BD ( 1)Sb 1 - F 5 90.0 210.0 90.0 30.0 180.0 -- -- -- 5. BD ( 1)Sb 1 - F 6 180.0 0.0 0.0 0.0 180.0 -- -- -- 35. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 36. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 38. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 39. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 44. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 47. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 48. LP ( 3) F 6 -- -- 90.0 90.0 -- -- -- -- 102. BD*( 1)Sb 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 103. BD*( 1)Sb 1 - F 3 0.0 0.0 180.0 0.0 180.0 -- -- -- 104. BD*( 1)Sb 1 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- 105. BD*( 1)Sb 1 - F 5 90.0 210.0 90.0 30.0 180.0 -- -- -- 106. BD*( 1)Sb 1 - F 6 180.0 0.0 0.0 0.0 180.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Sb 1 - F 2 / 66. RY*( 1) F 3 0.71 2.39 0.037 1. BD ( 1)Sb 1 - F 2 / 93. RY*( 1) F 6 0.71 2.39 0.037 1. BD ( 1)Sb 1 - F 2 /103. BD*( 1)Sb 1 - F 3 23.41 0.88 0.130 1. BD ( 1)Sb 1 - F 2 /106. BD*( 1)Sb 1 - F 6 23.41 0.88 0.130 2. BD ( 1)Sb 1 - F 3 / 66. RY*( 1) F 3 1.06 2.35 0.046 2. BD ( 1)Sb 1 - F 3 / 69. RY*( 4) F 3 0.78 1.88 0.035 2. BD ( 1)Sb 1 - F 3 / 93. RY*( 1) F 6 2.27 2.35 0.067 2. BD ( 1)Sb 1 - F 3 / 96. RY*( 4) F 6 1.47 1.88 0.048 2. BD ( 1)Sb 1 - F 3 /102. BD*( 1)Sb 1 - F 2 22.16 0.71 0.113 2. BD ( 1)Sb 1 - F 3 /103. BD*( 1)Sb 1 - F 3 1.90 0.84 0.036 2. BD ( 1)Sb 1 - F 3 /104. BD*( 1)Sb 1 - F 4 22.16 0.71 0.113 2. BD ( 1)Sb 1 - F 3 /105. BD*( 1)Sb 1 - F 5 22.16 0.71 0.113 2. BD ( 1)Sb 1 - F 3 /106. BD*( 1)Sb 1 - F 6 12.33 0.84 0.091 3. BD ( 1)Sb 1 - F 4 / 66. RY*( 1) F 3 0.71 2.39 0.037 3. BD ( 1)Sb 1 - F 4 / 93. RY*( 1) F 6 0.71 2.39 0.037 3. BD ( 1)Sb 1 - F 4 /103. BD*( 1)Sb 1 - F 3 23.41 0.88 0.130 3. BD ( 1)Sb 1 - F 4 /106. BD*( 1)Sb 1 - F 6 23.41 0.88 0.130 4. BD ( 1)Sb 1 - F 5 / 66. RY*( 1) F 3 0.71 2.39 0.037 4. BD ( 1)Sb 1 - F 5 / 93. RY*( 1) F 6 0.71 2.39 0.037 4. BD ( 1)Sb 1 - F 5 /103. BD*( 1)Sb 1 - F 3 23.41 0.88 0.130 4. BD ( 1)Sb 1 - F 5 /106. BD*( 1)Sb 1 - F 6 23.41 0.88 0.130 5. BD ( 1)Sb 1 - F 6 / 66. RY*( 1) F 3 2.27 2.35 0.067 5. BD ( 1)Sb 1 - F 6 / 69. RY*( 4) F 3 1.47 1.88 0.048 5. BD ( 1)Sb 1 - F 6 / 93. RY*( 1) F 6 1.06 2.35 0.046 5. BD ( 1)Sb 1 - F 6 / 96. RY*( 4) F 6 0.78 1.88 0.035 5. BD ( 1)Sb 1 - F 6 /102. BD*( 1)Sb 1 - F 2 22.16 0.71 0.113 5. BD ( 1)Sb 1 - F 6 /103. BD*( 1)Sb 1 - F 3 12.33 0.84 0.091 5. BD ( 1)Sb 1 - F 6 /104. BD*( 1)Sb 1 - F 4 22.16 0.71 0.113 5. BD ( 1)Sb 1 - F 6 /105. BD*( 1)Sb 1 - F 5 22.16 0.71 0.113 5. BD ( 1)Sb 1 - F 6 /106. BD*( 1)Sb 1 - F 6 1.90 0.84 0.036 9. CR ( 4)Sb 1 /102. BD*( 1)Sb 1 - F 2 1.21 7.59 0.089 9. CR ( 4)Sb 1 /103. BD*( 1)Sb 1 - F 3 1.68 7.72 0.105 9. CR ( 4)Sb 1 /104. BD*( 1)Sb 1 - F 4 1.21 7.59 0.089 9. CR ( 4)Sb 1 /105. BD*( 1)Sb 1 - F 5 1.21 7.59 0.089 9. CR ( 4)Sb 1 /106. BD*( 1)Sb 1 - F 6 1.68 7.72 0.105 20. CR ( 15)Sb 1 /104. BD*( 1)Sb 1 - F 4 0.82 1.64 0.034 20. CR ( 15)Sb 1 /105. BD*( 1)Sb 1 - F 5 0.82 1.64 0.034 26. CR ( 21)Sb 1 /102. BD*( 1)Sb 1 - F 2 1.10 1.64 0.039 28. CR ( 23)Sb 1 /103. BD*( 1)Sb 1 - F 3 0.68 1.76 0.032 28. CR ( 23)Sb 1 /106. BD*( 1)Sb 1 - F 6 0.68 1.76 0.032 30. CR ( 1) F 3 /106. BD*( 1)Sb 1 - F 6 0.91 24.70 0.139 33. CR ( 1) F 6 /103. BD*( 1)Sb 1 - F 3 0.91 24.70 0.139 34. LP ( 1) F 2 /103. BD*( 1)Sb 1 - F 3 0.73 1.36 0.029 34. LP ( 1) F 2 /104. BD*( 1)Sb 1 - F 4 0.67 1.23 0.027 34. LP ( 1) F 2 /105. BD*( 1)Sb 1 - F 5 0.67 1.23 0.027 34. LP ( 1) F 2 /106. BD*( 1)Sb 1 - F 6 0.73 1.36 0.029 35. LP ( 2) F 2 / 51. RY*( 3)Sb 1 0.81 0.91 0.024 35. LP ( 2) F 2 /103. BD*( 1)Sb 1 - F 3 2.53 0.62 0.036 35. LP ( 2) F 2 /106. BD*( 1)Sb 1 - F 6 2.53 0.62 0.036 36. LP ( 3) F 2 / 49. RY*( 1)Sb 1 0.95 0.97 0.027 36. LP ( 3) F 2 /104. BD*( 1)Sb 1 - F 4 4.19 0.49 0.041 36. LP ( 3) F 2 /105. BD*( 1)Sb 1 - F 5 4.19 0.49 0.041 37. LP ( 1) F 3 /102. BD*( 1)Sb 1 - F 2 0.61 1.21 0.025 37. LP ( 1) F 3 /104. BD*( 1)Sb 1 - F 4 0.61 1.21 0.025 37. LP ( 1) F 3 /105. BD*( 1)Sb 1 - F 5 0.61 1.21 0.025 37. LP ( 1) F 3 /106. BD*( 1)Sb 1 - F 6 4.02 1.34 0.068 38. LP ( 2) F 3 / 52. RY*( 4)Sb 1 1.14 0.90 0.029 38. LP ( 2) F 3 /104. BD*( 1)Sb 1 - F 4 3.18 0.47 0.036 38. LP ( 2) F 3 /105. BD*( 1)Sb 1 - F 5 3.18 0.47 0.036 39. LP ( 3) F 3 / 51. RY*( 3)Sb 1 1.14 0.90 0.029 39. LP ( 3) F 3 /102. BD*( 1)Sb 1 - F 2 4.24 0.47 0.041 39. LP ( 3) F 3 /104. BD*( 1)Sb 1 - F 4 1.06 0.47 0.021 39. LP ( 3) F 3 /105. BD*( 1)Sb 1 - F 5 1.06 0.47 0.021 40. LP ( 1) F 4 /102. BD*( 1)Sb 1 - F 2 0.67 1.23 0.027 40. LP ( 1) F 4 /103. BD*( 1)Sb 1 - F 3 0.73 1.36 0.029 40. LP ( 1) F 4 /105. BD*( 1)Sb 1 - F 5 0.67 1.23 0.027 40. LP ( 1) F 4 /106. BD*( 1)Sb 1 - F 6 0.73 1.36 0.029 41. LP ( 2) F 4 / 52. RY*( 4)Sb 1 0.61 0.91 0.021 41. LP ( 2) F 4 /103. BD*( 1)Sb 1 - F 3 2.53 0.62 0.036 41. LP ( 2) F 4 /106. BD*( 1)Sb 1 - F 6 2.53 0.62 0.036 42. LP ( 3) F 4 / 50. RY*( 2)Sb 1 0.71 0.97 0.024 42. LP ( 3) F 4 /102. BD*( 1)Sb 1 - F 2 4.19 0.49 0.041 42. LP ( 3) F 4 /105. BD*( 1)Sb 1 - F 5 4.19 0.49 0.041 43. LP ( 1) F 5 /102. BD*( 1)Sb 1 - F 2 0.67 1.23 0.027 43. LP ( 1) F 5 /103. BD*( 1)Sb 1 - F 3 0.73 1.36 0.029 43. LP ( 1) F 5 /104. BD*( 1)Sb 1 - F 4 0.67 1.23 0.027 43. LP ( 1) F 5 /106. BD*( 1)Sb 1 - F 6 0.73 1.36 0.029 44. LP ( 2) F 5 / 52. RY*( 4)Sb 1 0.61 0.91 0.021 44. LP ( 2) F 5 /103. BD*( 1)Sb 1 - F 3 2.53 0.62 0.036 44. LP ( 2) F 5 /106. BD*( 1)Sb 1 - F 6 2.53 0.62 0.036 45. LP ( 3) F 5 / 50. RY*( 2)Sb 1 0.71 0.97 0.024 45. LP ( 3) F 5 /102. BD*( 1)Sb 1 - F 2 4.19 0.49 0.041 45. LP ( 3) F 5 /104. BD*( 1)Sb 1 - F 4 4.19 0.49 0.041 46. LP ( 1) F 6 /102. BD*( 1)Sb 1 - F 2 0.61 1.21 0.025 46. LP ( 1) F 6 /103. BD*( 1)Sb 1 - F 3 4.02 1.34 0.068 46. LP ( 1) F 6 /104. BD*( 1)Sb 1 - F 4 0.61 1.21 0.025 46. LP ( 1) F 6 /105. BD*( 1)Sb 1 - F 5 0.61 1.21 0.025 47. LP ( 2) F 6 / 52. RY*( 4)Sb 1 1.14 0.90 0.029 47. LP ( 2) F 6 /104. BD*( 1)Sb 1 - F 4 3.18 0.47 0.036 47. LP ( 2) F 6 /105. BD*( 1)Sb 1 - F 5 3.18 0.47 0.036 48. LP ( 3) F 6 / 51. RY*( 3)Sb 1 1.14 0.90 0.029 48. LP ( 3) F 6 /102. BD*( 1)Sb 1 - F 2 4.24 0.47 0.041 48. LP ( 3) F 6 /104. BD*( 1)Sb 1 - F 4 1.06 0.47 0.021 48. LP ( 3) F 6 /105. BD*( 1)Sb 1 - F 5 1.06 0.47 0.021 102. BD*( 1)Sb 1 - F 2 / 50. RY*( 2)Sb 1 2.22 0.48 0.108 102. BD*( 1)Sb 1 - F 2 /103. BD*( 1)Sb 1 - F 3 29.95 0.13 0.151 102. BD*( 1)Sb 1 - F 2 /106. BD*( 1)Sb 1 - F 6 29.95 0.13 0.151 103. BD*( 1)Sb 1 - F 3 / 53. RY*( 5)Sb 1 4.20 0.05 0.048 103. BD*( 1)Sb 1 - F 3 / 56. RY*( 8)Sb 1 1.55 0.06 0.033 103. BD*( 1)Sb 1 - F 3 / 93. RY*( 1) F 6 1.71 1.51 0.176 103. BD*( 1)Sb 1 - F 3 / 96. RY*( 4) F 6 1.14 1.04 0.119 104. BD*( 1)Sb 1 - F 4 / 49. RY*( 1)Sb 1 1.66 0.48 0.094 104. BD*( 1)Sb 1 - F 4 / 50. RY*( 2)Sb 1 0.55 0.48 0.054 104. BD*( 1)Sb 1 - F 4 /103. BD*( 1)Sb 1 - F 3 29.95 0.13 0.151 104. BD*( 1)Sb 1 - F 4 /106. BD*( 1)Sb 1 - F 6 29.95 0.13 0.151 105. BD*( 1)Sb 1 - F 5 / 49. RY*( 1)Sb 1 1.66 0.48 0.094 105. BD*( 1)Sb 1 - F 5 / 50. RY*( 2)Sb 1 0.55 0.48 0.054 105. BD*( 1)Sb 1 - F 5 /103. BD*( 1)Sb 1 - F 3 29.95 0.13 0.151 105. BD*( 1)Sb 1 - F 5 /106. BD*( 1)Sb 1 - F 6 29.95 0.13 0.151 106. BD*( 1)Sb 1 - F 6 / 53. RY*( 5)Sb 1 4.20 0.05 0.048 106. BD*( 1)Sb 1 - F 6 / 56. RY*( 8)Sb 1 1.55 0.06 0.033 106. BD*( 1)Sb 1 - F 6 / 66. RY*( 1) F 3 1.71 1.51 0.176 106. BD*( 1)Sb 1 - F 6 / 69. RY*( 4) F 3 1.14 1.04 0.119 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Sb) 1. BD ( 1)Sb 1 - F 2 1.93252 -0.73736 103(g),106(g),66(v),93(v) 2. BD ( 1)Sb 1 - F 3 1.90071 -0.69826 102(g),104(g),105(g),106(g) 93(v),103(g),96(v),66(g) 69(g) 3. BD ( 1)Sb 1 - F 4 1.93252 -0.73736 103(g),106(g),66(v),93(v) 4. BD ( 1)Sb 1 - F 5 1.93252 -0.73736 103(g),106(g),66(v),93(v) 5. BD ( 1)Sb 1 - F 6 1.90071 -0.69826 102(g),104(g),105(g),103(g) 66(v),106(g),69(v),93(g) 96(g) 6. CR ( 1)Sb 1 2.00000 -171.77531 7. CR ( 2)Sb 1 2.00000 -913.43967 8. CR ( 3)Sb 1 2.00000 -180.21858 9. CR ( 4)Sb 1 1.99992 -7.58290 103(g),106(g),102(g),104(g) 105(g) 10. CR ( 5)Sb 1 2.00000 -145.96759 11. CR ( 6)Sb 1 1.99999 -26.06106 12. CR ( 7)Sb 1 1.99994 -10.23865 13. CR ( 8)Sb 1 2.00000 -145.96759 14. CR ( 9)Sb 1 1.99999 -26.06106 15. CR ( 10)Sb 1 1.99994 -10.23865 16. CR ( 11)Sb 1 2.00000 -145.96688 17. CR ( 12)Sb 1 1.99999 -26.05968 18. CR ( 13)Sb 1 1.99993 -10.23311 19. CR ( 14)Sb 1 2.00000 -19.80263 20. CR ( 15)Sb 1 1.99872 -1.63041 104(g),105(g) 21. CR ( 16)Sb 1 2.00000 -19.80144 22. CR ( 17)Sb 1 1.99991 -1.62938 23. CR ( 18)Sb 1 2.00000 -19.80144 24. CR ( 19)Sb 1 1.99991 -1.62938 25. CR ( 20)Sb 1 2.00000 -19.80263 26. CR ( 21)Sb 1 1.99872 -1.63041 102(g) 27. CR ( 22)Sb 1 2.00000 -19.80108 28. CR ( 23)Sb 1 1.99965 -1.62406 103(g),106(g) 29. CR ( 1) F 2 1.99999 -24.57663 30. CR ( 1) F 3 1.99999 -24.55747 106(v) 31. CR ( 1) F 4 1.99999 -24.57663 32. CR ( 1) F 5 1.99999 -24.57663 33. CR ( 1) F 6 1.99999 -24.55747 103(v) 34. LP ( 1) F 2 1.99502 -1.22043 103(v),106(v),104(v),105(v) 35. LP ( 2) F 2 1.98011 -0.47981 103(v),106(v),51(v) 36. LP ( 3) F 2 1.96109 -0.48181 104(v),105(v),49(v) 37. LP ( 1) F 3 1.99362 -1.20606 106(v),102(v),104(v),105(v) 38. LP ( 2) F 3 1.97256 -0.46467 104(v),105(v),52(v) 39. LP ( 3) F 3 1.97256 -0.46467 102(v),51(v),104(v),105(v) 40. LP ( 1) F 4 1.99502 -1.22043 103(v),106(v),102(v),105(v) 41. LP ( 2) F 4 1.98011 -0.47981 103(v),106(v),52(v) 42. LP ( 3) F 4 1.96109 -0.48181 102(v),105(v),50(v) 43. LP ( 1) F 5 1.99502 -1.22043 103(v),106(v),102(v),104(v) 44. LP ( 2) F 5 1.98011 -0.47981 103(v),106(v),52(v) 45. LP ( 3) F 5 1.96109 -0.48181 102(v),104(v),50(v) 46. LP ( 1) F 6 1.99362 -1.20606 103(v),102(v),104(v),105(v) 47. LP ( 2) F 6 1.97256 -0.46467 104(v),105(v),52(v) 48. LP ( 3) F 6 1.97256 -0.46467 102(v),51(v),104(v),105(v) 49. RY*( 1)Sb 1 0.00811 0.49042 50. RY*( 2)Sb 1 0.00811 0.49042 51. RY*( 3)Sb 1 0.00694 0.43296 52. RY*( 4)Sb 1 0.00694 0.43296 53. RY*( 5)Sb 1 0.00149 0.18369 54. RY*( 6)Sb 1 0.00076 0.19760 55. RY*( 7)Sb 1 0.00076 0.19760 56. RY*( 8)Sb 1 0.00028 0.19681 57. RY*( 1) F 2 0.00083 1.59068 58. RY*( 2) F 2 0.00049 0.75101 59. RY*( 3) F 2 0.00012 0.79656 60. RY*( 4) F 2 0.00007 1.16022 61. RY*( 5) F 2 0.00006 2.21054 62. RY*( 6) F 2 0.00002 2.18845 63. RY*( 7) F 2 0.00003 2.15805 64. RY*( 8) F 2 0.00002 2.15399 65. RY*( 9) F 2 0.00001 2.15639 66. RY*( 1) F 3 0.00085 1.65169 67. RY*( 2) F 3 0.00041 0.75808 68. RY*( 3) F 3 0.00041 0.75808 69. RY*( 4) F 3 0.00009 1.17745 70. RY*( 5) F 3 0.00005 2.23043 71. RY*( 6) F 3 0.00005 2.23043 72. RY*( 7) F 3 0.00001 2.20476 73. RY*( 8) F 3 0.00001 2.20476 74. RY*( 9) F 3 0.00001 2.12082 75. RY*( 1) F 4 0.00083 1.59068 76. RY*( 2) F 4 0.00049 0.75101 77. RY*( 3) F 4 0.00012 0.79656 78. RY*( 4) F 4 0.00007 1.16022 79. RY*( 5) F 4 0.00006 2.21054 80. RY*( 6) F 4 0.00003 2.15493 81. RY*( 7) F 4 0.00002 2.18845 82. RY*( 8) F 4 0.00003 2.15711 83. RY*( 9) F 4 0.00001 2.15639 84. RY*( 1) F 5 0.00083 1.59068 85. RY*( 2) F 5 0.00049 0.75101 86. RY*( 3) F 5 0.00012 0.79656 87. RY*( 4) F 5 0.00007 1.16022 88. RY*( 5) F 5 0.00006 2.21054 89. RY*( 6) F 5 0.00003 2.15493 90. RY*( 7) F 5 0.00002 2.18845 91. RY*( 8) F 5 0.00003 2.15711 92. RY*( 9) F 5 0.00001 2.15639 93. RY*( 1) F 6 0.00085 1.65169 94. RY*( 2) F 6 0.00041 0.75808 95. RY*( 3) F 6 0.00041 0.75808 96. RY*( 4) F 6 0.00009 1.17745 97. RY*( 5) F 6 0.00005 2.23043 98. RY*( 6) F 6 0.00005 2.23043 99. RY*( 7) F 6 0.00001 2.20476 100. RY*( 8) F 6 0.00001 2.20476 101. RY*( 9) F 6 0.00001 2.12082 102. BD*( 1)Sb 1 - F 2 0.13745 0.00882 104(g),105(g),103(g),106(g) 50(g) 103. BD*( 1)Sb 1 - F 3 0.13193 0.13800 106(g),102(g),104(g),105(g) 53(g),93(v),56(g),96(v) 104. BD*( 1)Sb 1 - F 4 0.13745 0.00882 105(g),102(g),103(g),106(g) 49(g),50(g) 105. BD*( 1)Sb 1 - F 5 0.13745 0.00882 104(g),102(g),103(g),106(g) 49(g),50(g) 106. BD*( 1)Sb 1 - F 6 0.13193 0.13800 103(g),102(g),104(g),105(g) 53(g),66(v),56(g),69(v) ------------------------------- Total Lewis 95.28169 ( 99.2518%) Valence non-Lewis 0.67622 ( 0.7044%) Rydberg non-Lewis 0.04209 ( 0.0438%) ------------------------------- Total unit 1 96.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-013|FOpt|RB3LYP|DGDZVP|F5Sb1|TR1318|22- Feb-2019|0||# opt freq b3lyp/dgdzvp pop=(nbo,full) geom=connectivity i ntegral=grid=ultrafine||SbF5 Optimisation||0,1|Sb,0.,0.,0.|F,-1.656952 5482,0.9566419997,0.|F,0.,0.,1.9204432064|F,1.6569525482,0.9566419997, 0.|F,0.,-1.9132839995,0.|F,0.,0.,-1.9204432064||Version=EM64W-G09RevD. 01|State=1-A1'|HF=-6814.6881938|RMSD=1.167e-009|RMSF=4.712e-005|Dipole =0.,0.,0.|Quadrupole=1.080822,1.080822,-2.1616439,0.,0.,0.|PG=D03H [O( Sb1),C3(F1.F1),3C2(F1)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 10:03:12 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/DGDZVP Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=27,6=1,11=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=3,18=1,28=1,40=1/1,7; 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\tr1318\Term 2\Mol Model 2\SBF5\SbF5_Optimised_DGDZVP.chk" ----------------- SbF5 Optimisation ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Sb,0,0.,0.,0. F,0,-1.6569525482,0.9566419997,0. F,0,0.,0.,1.9204432064 F,0,1.6569525482,0.9566419997,0. F,0,0.,-1.9132839995,0. F,0,0.,0.,-1.9204432064 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9133 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.9204 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.9133 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.9133 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9204 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.0 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(4,1,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A10 L(3,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 120.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -120.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 120.0 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 51 0 0.000000 0.000000 0.000000 2 9 0 -1.656953 0.956642 0.000000 3 9 0 0.000000 0.000000 1.920443 4 9 0 1.656953 0.956642 0.000000 5 9 0 0.000000 -1.913284 0.000000 6 9 0 0.000000 0.000000 -1.920443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.913284 0.000000 3 F 1.920443 2.710859 0.000000 4 F 1.913284 3.313905 2.710859 0.000000 5 F 1.913284 3.313905 2.710859 3.313905 0.000000 6 F 1.920443 2.710859 3.840886 2.710859 2.710859 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.913284 0.000000 3 9 0 0.000000 0.000000 1.920443 4 9 0 1.656953 -0.956642 0.000000 5 9 0 -1.656953 -0.956642 0.000000 6 9 0 0.000000 0.000000 -1.920443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4222556 2.0673617 2.0673617 Standard basis: DGDZVP (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 44 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 114 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 778.6392001448 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.07D-02 NBF= 44 12 25 25 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 44 12 25 25 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tr1318\Term 2\Mol Model 2\SBF5\SbF5_Optimised_DGDZVP.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 (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (A1') (A1') (E') (E') (E") (E") (E') (E') (A2") (A1') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') Keep R1 ints in memory in symmetry-blocked form, NReq=20260630. 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. SCF Done: E(RB3LYP) = -6814.68819375 A.U. after 1 cycles NFock= 1 Conv=0.46D-09 -V/T= 2.0023 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 106 NOA= 48 NOB= 48 NVA= 58 NVB= 58 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 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=111111 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 51. Keep R1 ints in memory in symmetry-blocked form, NReq=20204306. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.32D-14 8.33D-09 XBig12= 2.65D+01 2.87D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.32D-14 8.33D-09 XBig12= 6.44D+00 8.40D-01. 12 vectors produced by pass 2 Test12= 2.32D-14 8.33D-09 XBig12= 2.76D-01 2.22D-01. 12 vectors produced by pass 3 Test12= 2.32D-14 8.33D-09 XBig12= 9.20D-03 3.32D-02. 12 vectors produced by pass 4 Test12= 2.32D-14 8.33D-09 XBig12= 2.50D-05 2.06D-03. 12 vectors produced by pass 5 Test12= 2.32D-14 8.33D-09 XBig12= 4.13D-08 6.25D-05. 10 vectors produced by pass 6 Test12= 2.32D-14 8.33D-09 XBig12= 6.10D-10 6.66D-06. 4 vectors produced by pass 7 Test12= 2.32D-14 8.33D-09 XBig12= 1.56D-12 2.81D-07. 1 vectors produced by pass 8 Test12= 2.32D-14 8.33D-09 XBig12= 3.11D-15 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.41D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 33.55 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 (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (A1') (A1') (E') (E') (E") (E") (E') (E') (A2") (A1') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- **********-160.65908-150.55525-150.55525-150.55468 Alpha occ. eigenvalues -- -31.88564 -27.66482 -27.66482 -27.66295 -24.74777 Alpha occ. eigenvalues -- -24.74777 -24.74777 -24.72901 -24.72901 -19.82374 Alpha occ. eigenvalues -- -19.82374 -19.82255 -19.82255 -19.82215 -5.50569 Alpha occ. eigenvalues -- -4.05781 -4.05781 -4.05446 -1.62355 -1.61965 Alpha occ. eigenvalues -- -1.61965 -1.61097 -1.61097 -1.25428 -1.22800 Alpha occ. eigenvalues -- -1.22800 -1.21872 -1.19647 -0.67584 -0.55960 Alpha occ. eigenvalues -- -0.55960 -0.55818 -0.49832 -0.49832 -0.48954 Alpha occ. eigenvalues -- -0.48954 -0.48009 -0.47751 -0.47197 -0.46274 Alpha occ. eigenvalues -- -0.46274 -0.45219 -0.45219 Alpha virt. eigenvalues -- -0.18779 -0.05332 -0.05332 0.01527 0.11637 Alpha virt. eigenvalues -- 0.11637 0.14518 0.16159 0.28229 0.28229 Alpha virt. eigenvalues -- 0.36545 0.36545 0.39841 0.67304 0.67304 Alpha virt. eigenvalues -- 0.67306 0.68773 0.68773 0.70909 0.72745 Alpha virt. eigenvalues -- 0.80223 0.81586 0.81586 0.84256 0.84256 Alpha virt. eigenvalues -- 0.86592 0.86592 0.97027 1.70853 1.74506 Alpha virt. eigenvalues -- 1.80745 1.80745 1.99132 2.12746 2.14773 Alpha virt. eigenvalues -- 2.14773 2.14826 2.14826 2.15487 2.16344 Alpha virt. eigenvalues -- 2.17916 2.17916 2.17954 2.17954 2.18096 Alpha virt. eigenvalues -- 2.19501 2.19501 2.20163 2.20163 2.32131 Alpha virt. eigenvalues -- 2.32131 2.34788 2.45725 2.45725 2.45864 Alpha virt. eigenvalues -- 2.48605 2.57150 2.57150 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- **********-160.65908-150.55525-150.55525-150.55468 1 1 Sb 1S 0.99423 -0.35648 0.00000 0.00000 0.00000 2 2S 0.01773 1.05117 0.00000 0.00000 0.00000 3 3S -0.00466 0.01254 0.00000 0.00000 0.00000 4 4S -0.00182 0.00153 0.00000 0.00000 0.00000 5 5S -0.00126 0.00073 0.00000 0.00000 0.00000 6 6S 0.00031 -0.00019 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.98961 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.98961 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.98961 10 8PX 0.00000 0.00000 -0.02529 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 -0.02529 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.02527 13 9PX 0.00000 0.00000 0.00421 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00421 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00418 16 10PX 0.00000 0.00000 -0.00280 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 -0.00280 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00272 19 11PX 0.00000 0.00000 -0.00063 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 -0.00063 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00067 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 26 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 27 13D 0 0.00001 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 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4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 71 5PX -0.00012 0.00006 0.00070 -0.00036 0.00000 72 5PY 0.00007 -0.00004 -0.00036 0.00029 0.00000 73 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 74 6D 0 -0.00003 0.00001 0.00007 -0.00004 0.00000 75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00008 76 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00005 77 6D+2 0.00003 -0.00001 -0.00007 0.00004 0.00000 78 6D-2 -0.00005 0.00002 0.00012 -0.00007 0.00000 79 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00006 -0.00003 0.00046 0.00026 0.00000 81 3S 0.00009 -0.00005 0.00127 0.00073 0.00000 82 4PX -0.00001 0.00000 0.00000 0.00001 0.00000 83 4PY -0.00001 0.00000 0.00001 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 85 5PX 0.00012 -0.00006 0.00070 0.00036 0.00000 86 5PY 0.00007 -0.00004 0.00036 0.00029 0.00000 87 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 88 6D 0 -0.00003 0.00001 -0.00007 -0.00004 0.00000 89 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00008 90 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00005 91 6D+2 0.00003 -0.00001 0.00007 0.00004 0.00000 92 6D-2 0.00005 -0.00002 0.00012 0.00007 0.00000 93 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00011 -0.00005 0.00000 0.00000 0.00034 95 3S 0.00024 -0.00012 0.00000 0.00000 0.00086 96 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 97 4PY 0.00000 0.00000 0.00000 0.00002 0.00000 98 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 99 5PX 0.00000 0.00000 -0.00021 0.00000 0.00000 100 5PY 0.00000 0.00000 0.00000 -0.00021 0.00000 101 5PZ 0.00020 -0.00010 0.00000 0.00000 0.00068 102 6D 0 0.00007 -0.00004 0.00000 0.00000 0.00014 103 6D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 -0.00010 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00003 0.00000 106 6D-2 0.00000 0.00000 0.00003 0.00000 0.00000 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--O (E')--O Eigenvalues -- -31.88564 -27.66482 -27.66482 -27.66295 -24.74777 1 1 Sb 1S 0.15829 0.00000 0.00000 0.00000 0.00000 2 2S -0.56131 0.00000 0.00000 0.00000 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0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 -0.00015 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 -0.00015 0.00000 -0.00001 27 13D 0 -0.00004 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00024 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00024 0.00000 0.00003 32 14D 0 0.00038 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 -0.00463 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 -0.00463 0.00000 -0.00073 37 2 F 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 38 2S -0.00014 -0.00236 0.00000 0.00000 0.00000 39 3S -0.00021 -0.00698 0.00000 0.00000 0.00000 40 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000 41 4PY -0.00003 0.00011 0.00000 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.00011 0.00000 43 5PX 0.00000 0.00000 0.00035 0.00000 0.00009 44 5PY 0.00033 0.00428 0.00000 0.00000 0.00000 45 5PZ 0.00000 0.00000 0.00000 -0.00101 0.00000 46 6D 0 0.00006 0.00030 0.00000 0.00000 0.00000 47 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D-1 0.00000 0.00000 0.00000 0.00047 0.00000 49 6D+2 0.00012 0.00064 0.00000 0.00000 0.00000 50 6D-2 0.00000 0.00000 0.00004 0.00000 -0.00004 51 3 F 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 52 2S -0.00024 0.00000 0.00000 -0.00148 0.00000 53 3S -0.00054 0.00000 0.00000 -0.00414 0.00000 54 4PX 0.00000 0.00000 0.00012 0.00000 0.00002 55 4PY 0.00000 0.00012 0.00000 0.00000 0.00000 56 4PZ -0.00001 0.00000 0.00000 -0.00002 0.00000 57 5PX 0.00000 0.00000 -0.00107 0.00000 -0.00014 58 5PY 0.00000 -0.00107 0.00000 0.00000 0.00000 59 5PZ 0.00046 0.00000 0.00000 0.00314 0.00000 60 6D 0 -0.00016 0.00000 0.00000 -0.00052 0.00000 61 6D+1 0.00000 0.00000 0.00048 0.00000 0.00004 62 6D-1 0.00000 0.00048 0.00000 0.00000 0.00000 63 6D+2 0.00000 0.00012 0.00000 0.00000 0.00000 64 6D-2 0.00000 0.00000 0.00012 0.00000 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5PY -0.00115 -0.00002 -0.00070 0.00001 0.00000 101 5PZ -0.00375 -0.00125 -0.00248 0.00000 -0.00001 102 6D 0 -0.00002 -0.00001 0.00000 0.00000 0.00000 103 6D+1 -0.00001 -0.00001 -0.00001 0.00000 0.00000 104 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000 76 77 78 79 80 76 6D-1 0.00025 77 6D+2 0.00000 0.00110 78 6D-2 0.00000 0.00000 0.00122 79 5 F 1S 0.00000 0.00000 0.00000 2.12450 80 2S 0.00000 0.00000 0.00000 -0.07603 0.60410 81 3S 0.00000 0.00000 0.00000 -0.04823 0.45648 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00000 0.00000 0.00000 96 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 5PX 0.00000 0.00000 -0.00001 0.00000 -0.00008 100 5PY 0.00000 0.00000 0.00000 0.00000 -0.00003 101 5PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00008 102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.58396 82 4PX 0.00000 0.98311 83 4PY 0.00000 0.00000 1.08663 84 4PZ 0.00000 0.00000 0.00000 1.17272 85 5PX 0.00000 0.18952 0.00000 0.00000 0.17146 86 5PY 0.00000 0.00000 0.22298 0.00000 0.00000 87 5PZ 0.00000 0.00000 0.00000 0.24735 0.00000 88 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 95 3S 0.00007 0.00000 0.00000 -0.00007 0.00001 96 4PX -0.00006 0.00000 0.00000 0.00000 -0.00027 97 4PY -0.00002 0.00000 0.00000 0.00000 -0.00020 98 4PZ -0.00004 0.00000 0.00000 0.00000 -0.00085 99 5PX -0.00106 -0.00025 -0.00020 -0.00037 -0.00121 100 5PY -0.00035 -0.00020 0.00000 -0.00012 -0.00115 101 5PZ -0.00053 -0.00076 -0.00025 -0.00053 -0.00375 102 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00002 103 6D+1 -0.00001 0.00000 0.00000 0.00000 -0.00001 104 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 5PY 0.21293 87 5PZ 0.00000 0.24148 88 6D 0 0.00000 0.00000 0.00049 89 6D+1 0.00000 0.00000 0.00000 0.00074 90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00025 91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 6 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000 94 2S -0.00002 -0.00009 0.00000 0.00000 0.00000 95 3S 0.00000 -0.00122 0.00000 0.00000 0.00000 96 4PX -0.00020 -0.00039 0.00000 0.00000 0.00000 97 4PY 0.00000 -0.00013 0.00000 0.00000 0.00000 98 4PZ -0.00028 -0.00049 0.00000 0.00000 0.00000 99 5PX -0.00115 -0.00210 0.00002 -0.00001 0.00000 100 5PY -0.00002 -0.00070 0.00001 0.00000 0.00000 101 5PZ -0.00125 -0.00248 0.00000 -0.00001 0.00000 102 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 103 6D+1 -0.00001 -0.00001 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000 91 92 93 94 95 91 6D+2 0.00110 92 6D-2 0.00000 0.00122 93 6 F 1S 0.00000 0.00000 2.12427 94 2S 0.00000 0.00000 -0.07592 0.60297 95 3S 0.00000 0.00000 -0.04786 0.45376 0.57407 96 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 5PX 0.00000 -0.00001 0.00000 0.00000 0.00000 100 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PX 1.15416 97 4PY 0.00000 1.15416 98 4PZ 0.00000 0.00000 0.93588 99 5PX 0.24556 0.00000 0.00000 0.24206 100 5PY 0.00000 0.24556 0.00000 0.00000 0.24206 101 5PZ 0.00000 0.00000 0.17996 0.00000 0.00000 102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 5PZ 0.16180 102 6D 0 0.00000 0.00179 103 6D+1 0.00000 0.00000 0.00096 104 6D-1 0.00000 0.00000 0.00000 0.00096 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 106 6D-2 0.00000 Gross orbital populations: 1 1 1 Sb 1S 1.99997 2 2S 1.99998 3 3S 2.00086 4 4S 2.00009 5 5S 0.93319 6 6S 0.02913 7 7PX 1.99980 8 7PY 1.99980 9 7PZ 1.99981 10 8PX 1.99703 11 8PY 1.99703 12 8PZ 1.99716 13 9PX 2.00856 14 9PY 2.00856 15 9PZ 2.00850 16 10PX 0.49855 17 10PY 0.49855 18 10PZ 0.51000 19 11PX -0.00325 20 11PY -0.00325 21 11PZ -0.00385 22 12D 0 1.99919 23 12D+1 1.99914 24 12D-1 1.99914 25 12D+2 1.99916 26 12D-2 1.99916 27 13D 0 2.00568 28 13D+1 1.99930 29 13D-1 1.99930 30 13D+2 2.00008 31 13D-2 2.00008 32 14D 0 0.10986 33 14D+1 0.11979 34 14D-1 0.11979 35 14D+2 0.11254 36 14D-2 0.11254 37 2 F 1S 1.99952 38 2S 0.98899 39 3S 0.96747 40 4PX 1.39943 41 4PY 1.18647 42 4PZ 1.43453 43 5PX 0.50737 44 5PY 0.39043 45 5PZ 0.50087 46 6D 0 0.00110 47 6D+1 0.00001 48 6D-1 0.00156 49 6D+2 0.00282 50 6D-2 0.00188 51 3 F 1S 1.99951 52 2S 0.98747 53 3S 0.96620 54 4PX 1.41686 55 4PY 1.41686 56 4PZ 1.19171 57 5PX 0.50611 58 5PY 0.50611 59 5PZ 0.40298 60 6D 0 0.00383 61 6D+1 0.00160 62 6D-1 0.00160 63 6D+2 0.00002 64 6D-2 0.00002 65 4 F 1S 1.99952 66 2S 0.98899 67 3S 0.96747 68 4PX 1.23971 69 4PY 1.34619 70 4PZ 1.43453 71 5PX 0.41966 72 5PY 0.47813 73 5PZ 0.50087 74 6D 0 0.00110 75 6D+1 0.00117 76 6D-1 0.00040 77 6D+2 0.00211 78 6D-2 0.00258 79 5 F 1S 1.99952 80 2S 0.98899 81 3S 0.96747 82 4PX 1.23971 83 4PY 1.34619 84 4PZ 1.43453 85 5PX 0.41966 86 5PY 0.47813 87 5PZ 0.50087 88 6D 0 0.00110 89 6D+1 0.00117 90 6D-1 0.00040 91 6D+2 0.00211 92 6D-2 0.00258 93 6 F 1S 1.99951 94 2S 0.98747 95 3S 0.96620 96 4PX 1.41686 97 4PY 1.41686 98 4PZ 1.19171 99 5PX 0.50611 100 5PY 0.50611 101 5PZ 0.40298 102 6D 0 0.00383 103 6D+1 0.00160 104 6D-1 0.00160 105 6D+2 0.00002 106 6D-2 0.00002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 47.722981 0.260975 0.272536 0.260975 0.260975 0.272536 2 F 0.260975 9.168835 -0.023058 -0.000632 -0.000632 -0.023058 3 F 0.272536 -0.023058 9.197258 -0.023058 -0.023058 0.000247 4 F 0.260975 -0.000632 -0.023058 9.168835 -0.000632 -0.023058 5 F 0.260975 -0.000632 -0.023058 -0.000632 9.168835 -0.023058 6 F 0.272536 -0.023058 0.000247 -0.023058 -0.023058 9.197258 Mulliken charges: 1 1 Sb 1.949021 2 F -0.382429 3 F -0.400867 4 F -0.382429 5 F -0.382429 6 F -0.400867 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 1.949021 2 F -0.382429 3 F -0.400867 4 F -0.382429 5 F -0.382429 6 F -0.400867 APT charges: 1 1 Sb 2.762761 2 F -0.554064 3 F -0.550289 4 F -0.554062 5 F -0.554062 6 F -0.550289 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Sb 2.762761 2 F -0.554064 3 F -0.550289 4 F -0.554062 5 F -0.554062 6 F -0.550289 Electronic spatial extent (au): = 714.5009 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= -54.3548 YY= -54.3548 ZZ= -58.7161 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4537 YY= 1.4537 ZZ= -2.9075 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.6805 ZZZ= 0.0000 XYY= 0.0000 XXY= 7.6805 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.3069 YYYY= -226.3069 ZZZZ= -305.8838 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.4356 XXZZ= -80.7619 YYZZ= -80.7619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.786392001448D+02 E-N=-1.773351075266D+04 KE= 6.799237224103D+03 Symmetry A1 KE= 4.615379644387D+03 Symmetry A2 KE= 1.826739723555D+02 Symmetry B1 KE= 1.000588930989D+03 Symmetry B2 KE= 1.000594676371D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -1075.033863 1272.089015 2 (A1')--O -160.659079 266.598689 3 (E')--O -150.555254 267.328389 4 (E')--O -150.555254 267.328389 5 (A2")--O -150.554680 267.329959 6 (A1')--O -31.885641 77.273847 7 (E')--O -27.664823 75.375926 8 (E')--O -27.664823 75.375926 9 (A2")--O -27.662951 75.380711 10 (E')--O -24.747774 36.771015 11 (E')--O -24.747774 36.771015 12 (A1')--O -24.747770 36.770315 13 (A1')--O -24.729012 36.771466 14 (A2")--O -24.729009 36.770406 15 (E')--O -19.823739 71.401094 16 (E')--O -19.823739 71.401094 17 (E")--O -19.822549 71.402786 18 (E")--O -19.822549 71.402786 19 (A1')--O -19.822150 71.395595 20 (A1')--O -5.505687 21.144541 21 (E')--O -4.057813 19.091480 22 (E')--O -4.057813 19.091480 23 (A2")--O -4.054464 19.091794 24 (A1')--O -1.623548 13.050723 25 (E')--O -1.619650 13.265969 26 (E')--O -1.619650 13.265969 27 (E")--O -1.610972 13.469663 28 (E")--O -1.610972 13.469663 29 (A1')--O -1.254277 3.760483 30 (E')--O -1.228000 4.182308 31 (E')--O -1.228000 4.182308 32 (A2")--O -1.218717 3.931496 33 (A1')--O -1.196466 4.526455 34 (A1')--O -0.675841 3.613601 35 (E')--O -0.559600 3.154622 36 (E')--O -0.559600 3.154622 37 (A2")--O -0.558182 3.143889 38 (E")--O -0.498318 3.060808 39 (E")--O -0.498318 3.060808 40 (E')--O -0.489536 3.239766 41 (E')--O -0.489536 3.239766 42 (A2')--O -0.480088 3.227699 43 (A1')--O -0.477514 3.628326 44 (A2")--O -0.471970 3.312098 45 (E')--O -0.462744 3.256197 46 (E')--O -0.462744 3.256197 47 (E")--O -0.452187 3.403730 48 (E")--O -0.452187 3.403730 49 (A1')--V -0.187790 4.525029 50 (E')--V -0.053321 3.145463 51 (E')--V -0.053321 3.145463 52 (A2")--V 0.015269 2.865332 53 (E')--V 0.116367 1.652974 54 (E')--V 0.116367 1.652974 55 (A2")--V 0.145176 2.813144 56 (A1')--V 0.161591 2.229855 57 (E")--V 0.282292 2.707508 58 (E")--V 0.282292 2.707508 59 (E')--V 0.365449 3.213673 60 (E')--V 0.365449 3.213673 61 (A1')--V 0.398410 2.147305 62 (E")--V 0.673044 2.799698 63 (E")--V 0.673044 2.799698 64 (A2')--V 0.673057 3.253162 65 (E')--V 0.687729 3.166407 66 (E')--V 0.687729 3.166407 67 (A2")--V 0.709088 3.137543 68 (A1')--V 0.727447 3.217406 69 (A1')--V 0.802226 4.085495 70 (E')--V 0.815863 3.291782 71 (E')--V 0.815863 3.291782 72 (E")--V 0.842559 3.296041 73 (E")--V 0.842559 3.296041 74 (E')--V 0.865921 3.318156 75 (E')--V 0.865921 3.318156 76 (A2")--V 0.970266 3.434128 77 (A1')--V 1.708531 5.368984 78 (A2")--V 1.745061 5.324459 79 (E')--V 1.807450 5.053668 80 (E')--V 1.807450 5.053668 81 (A1')--V 1.991319 4.910701 82 (A2')--V 2.127457 3.499240 83 (E")--V 2.147728 3.525795 84 (E")--V 2.147728 3.525795 85 (E')--V 2.148258 3.553464 86 (E')--V 2.148258 3.553464 87 (A2")--V 2.154865 3.577494 88 (A1')--V 2.163441 3.672241 89 (E")--V 2.179157 3.503880 90 (E")--V 2.179157 3.503880 91 (E')--V 2.179544 3.510395 92 (E')--V 2.179544 3.510395 93 (A1")--V 2.180955 3.500001 94 (E')--V 2.195007 3.518749 95 (E')--V 2.195007 3.518749 96 (E")--V 2.201635 3.510426 97 (E")--V 2.201635 3.510426 98 (E')--V 2.321307 3.898027 99 (E')--V 2.321307 3.898027 100 (A1')--V 2.347877 4.164098 101 (E")--V 2.457251 3.929771 102 (E")--V 2.457251 3.929771 103 (A2")--V 2.458639 4.697610 104 (A1')--V 2.486052 4.994803 105 (E')--V 2.571499 5.074194 106 (E')--V 2.571499 5.074194 Total kinetic energy from orbitals= 6.799237224103D+03 Exact polarizability: 32.650 0.000 32.649 0.000 0.000 35.338 Approx polarizability: 46.258 0.000 46.258 0.000 0.000 49.966 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: SbF5 Optimisation Storage needed: 34294 in NPA, 45334 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Sb 1 S Cor( 3S) 2.00000 -171.75856 2 Sb 1 S Cor( 1S) 2.00000 -913.45644 3 Sb 1 S Cor( 2S) 2.00000 -180.21856 4 Sb 1 S Cor( 4S) 1.99992 -7.58294 5 Sb 1 S Val( 5S) 0.81288 -0.46163 6 Sb 1 S Ryd( 6S) 0.00028 0.19638 7 Sb 1 px Cor( 2p) 2.00000 -145.96759 8 Sb 1 px Cor( 3p) 1.99999 -26.06106 9 Sb 1 px Cor( 4p) 1.99994 -10.23866 10 Sb 1 px Val( 5p) 0.33488 -0.13319 11 Sb 1 px Ryd( 6p) 0.00123 0.15298 12 Sb 1 py Cor( 2p) 2.00000 -145.96759 13 Sb 1 py Cor( 3p) 1.99999 -26.06106 14 Sb 1 py Cor( 4p) 1.99994 -10.23866 15 Sb 1 py Val( 5p) 0.33488 -0.13319 16 Sb 1 py Ryd( 6p) 0.00123 0.15298 17 Sb 1 pz Cor( 2p) 2.00000 -145.96688 18 Sb 1 pz Cor( 3p) 1.99999 -26.05968 19 Sb 1 pz Cor( 4p) 1.99992 -10.23313 20 Sb 1 pz Val( 5p) 0.33437 -0.08256 21 Sb 1 pz Ryd( 6p) 0.00139 0.18744 22 Sb 1 dxy Cor( 3d) 2.00000 -19.80263 23 Sb 1 dxy Cor( 4d) 1.99872 -1.63041 24 Sb 1 dxy Ryd( 5d) 0.00590 0.55215 25 Sb 1 dxz Cor( 3d) 2.00000 -19.80144 26 Sb 1 dxz Cor( 4d) 1.99991 -1.62938 27 Sb 1 dxz Ryd( 5d) 0.00694 0.43296 28 Sb 1 dyz Cor( 3d) 2.00000 -19.80144 29 Sb 1 dyz Cor( 4d) 1.99991 -1.62938 30 Sb 1 dyz Ryd( 5d) 0.00694 0.43296 31 Sb 1 dx2y2 Cor( 3d) 2.00000 -19.80263 32 Sb 1 dx2y2 Cor( 4d) 1.99872 -1.63041 33 Sb 1 dx2y2 Ryd( 5d) 0.00590 0.55215 34 Sb 1 dz2 Cor( 3d) 2.00000 -19.80108 35 Sb 1 dz2 Cor( 4d) 1.99965 -1.62405 36 Sb 1 dz2 Ryd( 5d) 0.00435 0.65079 37 F 2 S Cor( 1S) 1.99999 -24.57654 38 F 2 S Val( 2S) 1.95797 -1.35228 39 F 2 S Ryd( 3S) 0.00058 1.81067 40 F 2 px Val( 2p) 1.95949 -0.48032 41 F 2 px Ryd( 3p) 0.00014 0.75253 42 F 2 py Val( 2p) 1.72200 -0.50916 43 F 2 py Ryd( 3p) 0.00046 0.82141 44 F 2 pz Val( 2p) 1.97867 -0.47835 45 F 2 pz Ryd( 3p) 0.00049 0.75383 46 F 2 dxy Ryd( 3d) 0.00160 2.20058 47 F 2 dxz Ryd( 3d) 0.00002 2.18845 48 F 2 dyz Ryd( 3d) 0.00150 2.20626 49 F 2 dx2y2 Ryd( 3d) 0.00214 2.22171 50 F 2 dz2 Ryd( 3d) 0.00079 2.20366 51 F 3 S Cor( 1S) 1.99999 -24.55737 52 F 3 S Val( 2S) 1.95825 -1.33537 53 F 3 S Ryd( 3S) 0.00066 1.86497 54 F 3 px Val( 2p) 1.97110 -0.46327 55 F 3 px Ryd( 3p) 0.00041 0.76304 56 F 3 py Val( 2p) 1.97110 -0.46327 57 F 3 py Ryd( 3p) 0.00041 0.76304 58 F 3 pz Val( 2p) 1.72924 -0.49181 59 F 3 pz Ryd( 3p) 0.00042 0.83957 60 F 3 dxy Ryd( 3d) 0.00001 2.20584 61 F 3 dxz Ryd( 3d) 0.00151 2.22299 62 F 3 dyz Ryd( 3d) 0.00151 2.22299 63 F 3 dx2y2 Ryd( 3d) 0.00001 2.20584 64 F 3 dz2 Ryd( 3d) 0.00275 2.24169 65 F 4 S Cor( 1S) 1.99999 -24.57654 66 F 4 S Val( 2S) 1.95797 -1.35228 67 F 4 S Ryd( 3S) 0.00058 1.81067 68 F 4 px Val( 2p) 1.78137 -0.50195 69 F 4 px Ryd( 3p) 0.00038 0.80419 70 F 4 py Val( 2p) 1.90012 -0.48753 71 F 4 py Ryd( 3p) 0.00022 0.76975 72 F 4 pz Val( 2p) 1.97867 -0.47835 73 F 4 pz Ryd( 3p) 0.00049 0.75383 74 F 4 dxy Ryd( 3d) 0.00200 2.21643 75 F 4 dxz Ryd( 3d) 0.00113 2.20181 76 F 4 dyz Ryd( 3d) 0.00039 2.19290 77 F 4 dx2y2 Ryd( 3d) 0.00174 2.20586 78 F 4 dz2 Ryd( 3d) 0.00079 2.20366 79 F 5 S Cor( 1S) 1.99999 -24.57654 80 F 5 S Val( 2S) 1.95797 -1.35228 81 F 5 S Ryd( 3S) 0.00058 1.81067 82 F 5 px Val( 2p) 1.78137 -0.50195 83 F 5 px Ryd( 3p) 0.00038 0.80419 84 F 5 py Val( 2p) 1.90012 -0.48753 85 F 5 py Ryd( 3p) 0.00022 0.76975 86 F 5 pz Val( 2p) 1.97867 -0.47835 87 F 5 pz Ryd( 3p) 0.00049 0.75383 88 F 5 dxy Ryd( 3d) 0.00200 2.21643 89 F 5 dxz Ryd( 3d) 0.00113 2.20181 90 F 5 dyz Ryd( 3d) 0.00039 2.19290 91 F 5 dx2y2 Ryd( 3d) 0.00174 2.20586 92 F 5 dz2 Ryd( 3d) 0.00079 2.20366 93 F 6 S Cor( 1S) 1.99999 -24.55737 94 F 6 S Val( 2S) 1.95825 -1.33537 95 F 6 S Ryd( 3S) 0.00066 1.86497 96 F 6 px Val( 2p) 1.97110 -0.46327 97 F 6 px Ryd( 3p) 0.00041 0.76304 98 F 6 py Val( 2p) 1.97110 -0.46327 99 F 6 py Ryd( 3p) 0.00041 0.76304 100 F 6 pz Val( 2p) 1.72924 -0.49181 101 F 6 pz Ryd( 3p) 0.00042 0.83957 102 F 6 dxy Ryd( 3d) 0.00001 2.20584 103 F 6 dxz Ryd( 3d) 0.00151 2.22299 104 F 6 dyz Ryd( 3d) 0.00151 2.22299 105 F 6 dx2y2 Ryd( 3d) 0.00001 2.20584 106 F 6 dz2 Ryd( 3d) 0.00275 2.24169 WARNING: 2 low occupancy (<1.9990e) core orbitals found on Sb 1 WARNING: Population inversion found on atom Sb 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sb 1 3.15225 45.99660 1.81699 0.03416 47.84775 F 2 -0.62583 1.99999 7.61813 0.00771 9.62583 F 3 -0.63738 1.99999 7.62969 0.00769 9.63738 F 4 -0.62583 1.99999 7.61813 0.00771 9.62583 F 5 -0.62583 1.99999 7.61813 0.00771 9.62583 F 6 -0.63738 1.99999 7.62969 0.00769 9.63738 ======================================================================= * Total * 0.00000 55.99656 39.93076 0.07268 96.00000 Natural Population -------------------------------------------------------- Core 55.99656 ( 99.9939% of 56) Valence 39.93076 ( 99.8269% of 40) Natural Minimal Basis 95.92732 ( 99.9243% of 96) Natural Rydberg Basis 0.07268 ( 0.0757% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sb 1 [core]5S( 0.81)5p( 1.00)5d( 0.03) F 2 [core]2S( 1.96)2p( 5.66)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.67)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.66)3d( 0.01) F 5 [core]2S( 1.96)2p( 5.66)3d( 0.01) F 6 [core]2S( 1.96)2p( 5.67)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 95.28169 0.71831 28 5 0 15 0 5 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 2 low occupancy (<1.9990e) core orbitals found on Sb 1 -------------------------------------------------------- Core 55.99657 ( 99.994% of 56) Valence Lewis 39.28513 ( 98.213% of 40) ================== ============================ Total Lewis 95.28169 ( 99.252% of 96) ----------------------------------------------------- Valence non-Lewis 0.67622 ( 0.704% of 96) Rydberg non-Lewis 0.04209 ( 0.044% of 96) ================== ============================ Total non-Lewis 0.71831 ( 0.748% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.93252) BD ( 1)Sb 1 - F 2 ( 13.62%) 0.3691*Sb 1 s( 19.40%)p 3.41( 66.21%)d 0.74( 14.38%) 0.0000 0.0000 0.0000 0.0000 -0.4405 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.8134 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0001 0.3732 ( 86.38%) 0.9294* F 2 s( 11.96%)p 7.34( 87.87%)d 0.01( 0.17%) 0.0000 -0.3458 -0.0068 0.0000 0.0000 0.9374 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0351 0.0212 2. (1.90071) BD ( 1)Sb 1 - F 3 ( 11.53%) 0.3396*Sb 1 s( 20.91%)p 2.39( 50.00%)d 1.39( 29.09%) 0.0000 0.0000 0.0000 0.0000 -0.4571 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5394 ( 88.47%) 0.9406* F 3 s( 11.82%)p 7.45( 88.03%)d 0.01( 0.16%) 0.0000 -0.3437 -0.0072 0.0000 0.0000 0.0000 0.0000 0.9382 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0398 3. (1.93252) BD ( 1)Sb 1 - F 4 ( 13.62%) 0.3691*Sb 1 s( 19.40%)p 3.41( 66.21%)d 0.74( 14.38%) 0.0000 0.0000 0.0000 0.0000 -0.4405 0.0050 0.0000 0.0000 0.0001 0.7045 0.0178 0.0000 0.0000 0.0000 -0.4067 -0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0337 0.0000 0.0001 0.3732 ( 86.38%) 0.9294* F 4 s( 11.96%)p 7.34( 87.87%)d 0.01( 0.17%) 0.0000 -0.3458 -0.0068 0.8118 -0.0030 -0.4687 0.0017 0.0000 0.0000 0.0304 0.0000 0.0000 -0.0175 0.0212 4. (1.93252) BD ( 1)Sb 1 - F 5 ( 13.62%) 0.3691*Sb 1 s( 19.40%)p 3.41( 66.21%)d 0.74( 14.38%) 0.0000 0.0000 0.0000 0.0000 0.4405 -0.0050 0.0000 0.0000 0.0001 0.7045 0.0178 0.0000 0.0000 0.0000 0.4067 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0337 0.0000 -0.0001 -0.3732 ( 86.38%) 0.9294* F 5 s( 11.96%)p 7.34( 87.87%)d 0.01( 0.17%) 0.0000 0.3458 0.0068 0.8118 -0.0030 0.4687 -0.0017 0.0000 0.0000 0.0304 0.0000 0.0000 0.0175 -0.0212 5. (1.90071) BD ( 1)Sb 1 - F 6 ( 11.53%) 0.3396*Sb 1 s( 20.91%)p 2.39( 50.00%)d 1.39( 29.09%) 0.0000 0.0000 0.0000 0.0000 0.4571 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5394 ( 88.47%) 0.9406* F 6 s( 11.82%)p 7.45( 88.03%)d 0.01( 0.16%) 0.0000 0.3437 0.0072 0.0000 0.0000 0.0000 0.0000 0.9382 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0398 6. (2.00000) CR ( 1)Sb 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 2)Sb 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 3)Sb 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99992) CR ( 4)Sb 1 s(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 5)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 6)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99994) CR ( 7)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 8)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 9)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99994) CR (10)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR (11)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR (12)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR (13)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR (14)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99872) CR (15)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR (16)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99991) CR (17)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (2.00000) CR (18)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99991) CR (19)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR (20)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99872) CR (21)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR (22)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 28. (1.99965) CR (23)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 29. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99999) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99502) LP ( 1) F 2 s( 88.02%)p 0.14( 11.98%)d 0.00( 0.00%) 0.0000 0.9382 -0.0025 0.0000 0.0000 0.3460 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0005 35. (1.98011) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0007 0.0000 0.0000 -0.0269 0.0000 0.0000 36. (1.96109) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.9996 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0284 0.0000 0.0000 0.0000 0.0000 37. (1.99362) LP ( 1) F 3 s( 88.17%)p 0.13( 11.83%)d 0.00( 0.00%) 0.0000 0.9390 -0.0027 0.0000 0.0000 0.0000 0.0000 0.3439 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.0015 38. (1.97256) LP ( 2) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.9996 0.0009 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0272 0.0000 0.0000 0.0000 39. (1.97256) LP ( 3) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0004 0.0000 40. (1.99502) LP ( 1) F 4 s( 88.02%)p 0.14( 11.98%)d 0.00( 0.00%) 0.0000 0.9382 -0.0025 0.2997 -0.0037 -0.1730 0.0021 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0009 0.0005 41. (1.98011) LP ( 2) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0007 0.0000 -0.0233 0.0135 0.0000 0.0000 42. (1.96109) LP ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.4998 0.0018 0.8657 0.0031 0.0000 0.0000 -0.0142 0.0000 0.0000 -0.0246 0.0000 43. (1.99502) LP ( 1) F 5 s( 88.02%)p 0.14( 11.98%)d 0.00( 0.00%) 0.0000 0.9382 -0.0025 -0.2997 0.0037 -0.1730 0.0021 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0009 0.0005 44. (1.98011) LP ( 2) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0007 0.0000 0.0233 0.0135 0.0000 0.0000 45. (1.96109) LP ( 3) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 -0.4998 -0.0018 0.8657 0.0031 0.0000 0.0000 0.0142 0.0000 0.0000 -0.0246 0.0000 46. (1.99362) LP ( 1) F 6 s( 88.17%)p 0.13( 11.83%)d 0.00( 0.00%) 0.0000 0.9390 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.3439 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0015 47. (1.97256) LP ( 2) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.9996 0.0009 0.0000 0.0000 0.0000 0.0000 0.0004 0.0272 0.0000 0.0000 0.0000 48. (1.97256) LP ( 3) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0009 0.0000 0.0000 0.0000 0.0000 0.0272 0.0004 0.0000 49. (0.00811) RY*( 1)Sb 1 s( 0.00%)p 1.00( 10.97%)d 8.11( 89.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0863 0.3198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (0.00811) RY*( 2)Sb 1 s( 0.00%)p 1.00( 10.97%)d 8.11( 89.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0863 0.3198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9436 0.0000 0.0000 0.0000 51. (0.00694) RY*( 3)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (0.00694) RY*( 4)Sb 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (0.00149) RY*( 5)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0296 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (0.00076) RY*( 6)Sb 1 s( 0.00%)p 1.00( 89.71%)d 0.11( 10.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.9472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3208 0.0000 0.0000 0.0000 55. (0.00076) RY*( 7)Sb 1 s( 0.00%)p 1.00( 89.71%)d 0.11( 10.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.9472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (0.00028) RY*( 8)Sb 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0018 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 57. (0.00083) RY*( 1) F 2 s( 52.35%)p 0.91( 47.46%)d 0.00( 0.20%) 0.0000 -0.0022 0.7235 0.0000 0.0000 0.0025 -0.6889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 -0.0432 58. (0.00049) RY*( 2) F 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.9998 0.0000 0.0000 0.0182 0.0000 0.0000 59. (0.00012) RY*( 3) F 2 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 -0.0070 0.9928 0.0000 0.0000 0.0000 0.0000 -0.1196 0.0000 0.0000 0.0000 0.0000 60. (0.00007) RY*( 4) F 2 s( 43.55%)p 1.06( 46.33%)d 0.23( 10.12%) 61. (0.00006) RY*( 5) F 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 62. (0.00002) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00003) RY*( 7) F 2 s( 0.00%)p 1.00( 1.51%)d65.15( 98.49%) 64. (0.00002) RY*( 8) F 2 s( 3.62%)p 1.24( 4.48%)d25.37( 91.90%) 65. (0.00001) RY*( 9) F 2 s( 0.49%)p 3.81( 1.89%)d99.99( 97.62%) 66. (0.00085) RY*( 1) F 3 s( 57.77%)p 0.73( 41.91%)d 0.01( 0.31%) 0.0000 -0.0008 0.7601 0.0000 0.0000 0.0000 0.0000 0.0012 -0.6474 0.0000 0.0000 0.0000 0.0000 -0.0558 67. (0.00041) RY*( 2) F 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0003 0.9985 0.0000 0.0000 0.0000 0.0000 0.0277 0.0466 0.0000 0.0000 0.0000 68. (0.00041) RY*( 3) F 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9985 0.0000 0.0000 0.0000 0.0000 0.0466 0.0277 0.0000 69. (0.00009) RY*( 4) F 3 s( 36.06%)p 1.49( 53.67%)d 0.28( 10.27%) 70. (0.00005) RY*( 5) F 3 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 71. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 72. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 73. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 74. (0.00001) RY*( 9) F 3 s( 6.18%)p 0.74( 4.56%)d14.45( 89.26%) 75. (0.00083) RY*( 1) F 4 s( 52.35%)p 0.91( 47.46%)d 0.00( 0.20%) 0.0000 -0.0022 0.7235 0.0022 -0.5966 -0.0013 0.3444 0.0000 0.0000 0.0086 0.0000 0.0000 -0.0050 -0.0432 76. (0.00049) RY*( 2) F 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.9998 0.0000 0.0157 -0.0091 0.0000 0.0000 77. (0.00012) RY*( 3) F 4 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 -0.0035 0.4964 -0.0060 0.8598 0.0000 0.0000 -0.0598 0.0000 0.0000 -0.1036 0.0000 78. (0.00007) RY*( 4) F 4 s( 43.55%)p 1.06( 46.33%)d 0.23( 10.12%) 79. (0.00006) RY*( 5) F 4 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 80. (0.00003) RY*( 6) F 4 s( 2.79%)p 1.36( 3.79%)d33.52( 93.42%) 81. (0.00002) RY*( 7) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 82. (0.00003) RY*( 8) F 4 s( 0.84%)p 2.63( 2.20%)d99.99( 96.97%) 83. (0.00001) RY*( 9) F 4 s( 0.49%)p 3.81( 1.89%)d99.99( 97.62%) 84. (0.00083) RY*( 1) F 5 s( 52.35%)p 0.91( 47.46%)d 0.00( 0.20%) 0.0000 -0.0022 0.7235 -0.0022 0.5966 -0.0013 0.3444 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0050 -0.0432 85. (0.00049) RY*( 2) F 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.9998 0.0000 -0.0157 -0.0091 0.0000 0.0000 86. (0.00012) RY*( 3) F 5 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 0.0035 -0.4964 -0.0060 0.8598 0.0000 0.0000 0.0598 0.0000 0.0000 -0.1036 0.0000 87. (0.00007) RY*( 4) F 5 s( 43.55%)p 1.06( 46.33%)d 0.23( 10.12%) 88. (0.00006) RY*( 5) F 5 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 89. (0.00003) RY*( 6) F 5 s( 2.79%)p 1.36( 3.79%)d33.52( 93.42%) 90. (0.00002) RY*( 7) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 8) F 5 s( 0.84%)p 2.63( 2.20%)d99.99( 96.97%) 92. (0.00001) RY*( 9) F 5 s( 0.49%)p 3.81( 1.89%)d99.99( 97.62%) 93. (0.00085) RY*( 1) F 6 s( 57.77%)p 0.73( 41.91%)d 0.01( 0.31%) 0.0000 -0.0008 0.7601 0.0000 0.0000 0.0000 0.0000 -0.0012 0.6474 0.0000 0.0000 0.0000 0.0000 -0.0558 94. (0.00041) RY*( 2) F 6 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0003 0.9985 0.0000 0.0000 0.0000 0.0000 0.0277 -0.0466 0.0000 0.0000 0.0000 95. (0.00041) RY*( 3) F 6 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9985 0.0000 0.0000 0.0000 0.0000 -0.0466 0.0277 0.0000 96. (0.00009) RY*( 4) F 6 s( 36.06%)p 1.49( 53.67%)d 0.28( 10.27%) 97. (0.00005) RY*( 5) F 6 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 98. (0.00005) RY*( 6) F 6 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 99. (0.00001) RY*( 7) F 6 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 100. (0.00001) RY*( 8) F 6 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 101. (0.00001) RY*( 9) F 6 s( 6.18%)p 0.74( 4.56%)d14.45( 89.26%) 102. (0.13745) BD*( 1)Sb 1 - F 2 ( 86.38%) 0.9294*Sb 1 s( 19.40%)p 3.41( 66.21%)d 0.74( 14.38%) 0.0000 0.0000 0.0000 0.0000 -0.4405 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.8134 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0001 0.3732 ( 13.62%) -0.3691* F 2 s( 11.96%)p 7.34( 87.87%)d 0.01( 0.17%) 0.0000 -0.3458 -0.0068 0.0000 0.0000 0.9374 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0351 0.0212 103. (0.13193) BD*( 1)Sb 1 - F 3 ( 88.47%) 0.9406*Sb 1 s( 20.91%)p 2.39( 50.00%)d 1.39( 29.09%) 0.0000 0.0000 0.0000 0.0000 -0.4571 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5394 ( 11.53%) -0.3396* F 3 s( 11.82%)p 7.45( 88.03%)d 0.01( 0.16%) 0.0000 -0.3437 -0.0072 0.0000 0.0000 0.0000 0.0000 0.9382 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0398 104. (0.13745) BD*( 1)Sb 1 - F 4 ( 86.38%) 0.9294*Sb 1 s( 19.40%)p 3.41( 66.21%)d 0.74( 14.38%) 0.0000 0.0000 0.0000 0.0000 -0.4405 0.0050 0.0000 0.0000 0.0001 0.7045 0.0178 0.0000 0.0000 0.0000 -0.4067 -0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0337 0.0000 0.0001 0.3732 ( 13.62%) -0.3691* F 4 s( 11.96%)p 7.34( 87.87%)d 0.01( 0.17%) 0.0000 -0.3458 -0.0068 0.8118 -0.0030 -0.4687 0.0017 0.0000 0.0000 0.0304 0.0000 0.0000 -0.0175 0.0212 105. (0.13745) BD*( 1)Sb 1 - F 5 ( 86.38%) 0.9294*Sb 1 s( 19.40%)p 3.41( 66.21%)d 0.74( 14.38%) 0.0000 0.0000 0.0000 0.0000 0.4405 -0.0050 0.0000 0.0000 0.0001 0.7045 0.0178 0.0000 0.0000 0.0000 0.4067 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0337 0.0000 -0.0001 -0.3732 ( 13.62%) -0.3691* F 5 s( 11.96%)p 7.34( 87.87%)d 0.01( 0.17%) 0.0000 0.3458 0.0068 0.8118 -0.0030 0.4687 -0.0017 0.0000 0.0000 0.0304 0.0000 0.0000 0.0175 -0.0212 106. (0.13193) BD*( 1)Sb 1 - F 6 ( 88.47%) 0.9406*Sb 1 s( 20.91%)p 2.39( 50.00%)d 1.39( 29.09%) 0.0000 0.0000 0.0000 0.0000 0.4571 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5394 ( 11.53%) -0.3396* F 6 s( 11.82%)p 7.45( 88.03%)d 0.01( 0.16%) 0.0000 0.3437 0.0072 0.0000 0.0000 0.0000 0.0000 0.9382 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0398 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Sb 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 2. BD ( 1)Sb 1 - F 3 0.0 0.0 180.0 0.0 180.0 -- -- -- 3. BD ( 1)Sb 1 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- 4. BD ( 1)Sb 1 - F 5 90.0 210.0 90.0 30.0 180.0 -- -- -- 5. BD ( 1)Sb 1 - F 6 180.0 0.0 0.0 0.0 180.0 -- -- -- 35. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 36. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 38. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 39. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 44. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 47. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 48. LP ( 3) F 6 -- -- 90.0 90.0 -- -- -- -- 102. BD*( 1)Sb 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 103. BD*( 1)Sb 1 - F 3 0.0 0.0 180.0 0.0 180.0 -- -- -- 104. BD*( 1)Sb 1 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- 105. BD*( 1)Sb 1 - F 5 90.0 210.0 90.0 30.0 180.0 -- -- -- 106. BD*( 1)Sb 1 - F 6 180.0 0.0 0.0 0.0 180.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Sb 1 - F 2 / 66. RY*( 1) F 3 0.71 2.39 0.037 1. BD ( 1)Sb 1 - F 2 / 93. RY*( 1) F 6 0.71 2.39 0.037 1. BD ( 1)Sb 1 - F 2 /103. BD*( 1)Sb 1 - F 3 23.41 0.88 0.130 1. BD ( 1)Sb 1 - F 2 /106. BD*( 1)Sb 1 - F 6 23.41 0.88 0.130 2. BD ( 1)Sb 1 - F 3 / 66. RY*( 1) F 3 1.06 2.35 0.046 2. BD ( 1)Sb 1 - F 3 / 69. RY*( 4) F 3 0.78 1.88 0.035 2. BD ( 1)Sb 1 - F 3 / 93. RY*( 1) F 6 2.27 2.35 0.067 2. BD ( 1)Sb 1 - F 3 / 96. RY*( 4) F 6 1.47 1.88 0.048 2. BD ( 1)Sb 1 - F 3 /102. BD*( 1)Sb 1 - F 2 22.16 0.71 0.113 2. BD ( 1)Sb 1 - F 3 /103. BD*( 1)Sb 1 - F 3 1.90 0.84 0.036 2. BD ( 1)Sb 1 - F 3 /104. BD*( 1)Sb 1 - F 4 22.16 0.71 0.113 2. BD ( 1)Sb 1 - F 3 /105. BD*( 1)Sb 1 - F 5 22.16 0.71 0.113 2. BD ( 1)Sb 1 - F 3 /106. BD*( 1)Sb 1 - F 6 12.33 0.84 0.091 3. BD ( 1)Sb 1 - F 4 / 66. RY*( 1) F 3 0.71 2.39 0.037 3. BD ( 1)Sb 1 - F 4 / 93. RY*( 1) F 6 0.71 2.39 0.037 3. BD ( 1)Sb 1 - F 4 /103. BD*( 1)Sb 1 - F 3 23.41 0.88 0.130 3. BD ( 1)Sb 1 - F 4 /106. BD*( 1)Sb 1 - F 6 23.41 0.88 0.130 4. BD ( 1)Sb 1 - F 5 / 66. RY*( 1) F 3 0.71 2.39 0.037 4. BD ( 1)Sb 1 - F 5 / 93. RY*( 1) F 6 0.71 2.39 0.037 4. BD ( 1)Sb 1 - F 5 /103. BD*( 1)Sb 1 - F 3 23.41 0.88 0.130 4. BD ( 1)Sb 1 - F 5 /106. BD*( 1)Sb 1 - F 6 23.41 0.88 0.130 5. BD ( 1)Sb 1 - F 6 / 66. RY*( 1) F 3 2.27 2.35 0.067 5. BD ( 1)Sb 1 - F 6 / 69. RY*( 4) F 3 1.47 1.88 0.048 5. BD ( 1)Sb 1 - F 6 / 93. RY*( 1) F 6 1.06 2.35 0.046 5. BD ( 1)Sb 1 - F 6 / 96. RY*( 4) F 6 0.78 1.88 0.035 5. BD ( 1)Sb 1 - F 6 /102. BD*( 1)Sb 1 - F 2 22.16 0.71 0.113 5. BD ( 1)Sb 1 - F 6 /103. BD*( 1)Sb 1 - F 3 12.33 0.84 0.091 5. BD ( 1)Sb 1 - F 6 /104. BD*( 1)Sb 1 - F 4 22.16 0.71 0.113 5. BD ( 1)Sb 1 - F 6 /105. BD*( 1)Sb 1 - F 5 22.16 0.71 0.113 5. BD ( 1)Sb 1 - F 6 /106. BD*( 1)Sb 1 - F 6 1.90 0.84 0.036 9. CR ( 4)Sb 1 /102. BD*( 1)Sb 1 - F 2 1.21 7.59 0.089 9. CR ( 4)Sb 1 /103. BD*( 1)Sb 1 - F 3 1.68 7.72 0.105 9. CR ( 4)Sb 1 /104. BD*( 1)Sb 1 - F 4 1.21 7.59 0.089 9. CR ( 4)Sb 1 /105. BD*( 1)Sb 1 - F 5 1.21 7.59 0.089 9. CR ( 4)Sb 1 /106. BD*( 1)Sb 1 - F 6 1.68 7.72 0.105 20. CR ( 15)Sb 1 /104. BD*( 1)Sb 1 - F 4 0.82 1.64 0.034 20. CR ( 15)Sb 1 /105. BD*( 1)Sb 1 - F 5 0.82 1.64 0.034 26. CR ( 21)Sb 1 /102. BD*( 1)Sb 1 - F 2 1.10 1.64 0.039 28. CR ( 23)Sb 1 /103. BD*( 1)Sb 1 - F 3 0.68 1.76 0.032 28. CR ( 23)Sb 1 /106. BD*( 1)Sb 1 - F 6 0.68 1.76 0.032 30. CR ( 1) F 3 /106. BD*( 1)Sb 1 - F 6 0.91 24.70 0.139 33. CR ( 1) F 6 /103. BD*( 1)Sb 1 - F 3 0.91 24.70 0.139 34. LP ( 1) F 2 /103. BD*( 1)Sb 1 - F 3 0.73 1.36 0.029 34. LP ( 1) F 2 /104. BD*( 1)Sb 1 - F 4 0.67 1.23 0.027 34. LP ( 1) F 2 /105. BD*( 1)Sb 1 - F 5 0.67 1.23 0.027 34. LP ( 1) F 2 /106. BD*( 1)Sb 1 - F 6 0.73 1.36 0.029 35. LP ( 2) F 2 / 51. RY*( 3)Sb 1 0.81 0.91 0.024 35. LP ( 2) F 2 /103. BD*( 1)Sb 1 - F 3 2.53 0.62 0.036 35. LP ( 2) F 2 /106. BD*( 1)Sb 1 - F 6 2.53 0.62 0.036 36. LP ( 3) F 2 / 49. RY*( 1)Sb 1 0.95 0.97 0.027 36. LP ( 3) F 2 /104. BD*( 1)Sb 1 - F 4 4.19 0.49 0.041 36. LP ( 3) F 2 /105. BD*( 1)Sb 1 - F 5 4.19 0.49 0.041 37. LP ( 1) F 3 /102. BD*( 1)Sb 1 - F 2 0.61 1.21 0.025 37. LP ( 1) F 3 /104. BD*( 1)Sb 1 - F 4 0.61 1.21 0.025 37. LP ( 1) F 3 /105. BD*( 1)Sb 1 - F 5 0.61 1.21 0.025 37. LP ( 1) F 3 /106. BD*( 1)Sb 1 - F 6 4.02 1.34 0.068 38. LP ( 2) F 3 / 52. RY*( 4)Sb 1 1.14 0.90 0.029 38. LP ( 2) F 3 /104. BD*( 1)Sb 1 - F 4 3.18 0.47 0.036 38. LP ( 2) F 3 /105. BD*( 1)Sb 1 - F 5 3.18 0.47 0.036 39. LP ( 3) F 3 / 51. RY*( 3)Sb 1 1.14 0.90 0.029 39. LP ( 3) F 3 /102. BD*( 1)Sb 1 - F 2 4.24 0.47 0.041 39. LP ( 3) F 3 /104. BD*( 1)Sb 1 - F 4 1.06 0.47 0.021 39. LP ( 3) F 3 /105. BD*( 1)Sb 1 - F 5 1.06 0.47 0.021 40. LP ( 1) F 4 /102. BD*( 1)Sb 1 - F 2 0.67 1.23 0.027 40. LP ( 1) F 4 /103. BD*( 1)Sb 1 - F 3 0.73 1.36 0.029 40. LP ( 1) F 4 /105. BD*( 1)Sb 1 - F 5 0.67 1.23 0.027 40. LP ( 1) F 4 /106. BD*( 1)Sb 1 - F 6 0.73 1.36 0.029 41. LP ( 2) F 4 / 52. RY*( 4)Sb 1 0.61 0.91 0.021 41. LP ( 2) F 4 /103. BD*( 1)Sb 1 - F 3 2.53 0.62 0.036 41. LP ( 2) F 4 /106. BD*( 1)Sb 1 - F 6 2.53 0.62 0.036 42. LP ( 3) F 4 / 50. RY*( 2)Sb 1 0.71 0.97 0.024 42. LP ( 3) F 4 /102. BD*( 1)Sb 1 - F 2 4.19 0.49 0.041 42. LP ( 3) F 4 /105. BD*( 1)Sb 1 - F 5 4.19 0.49 0.041 43. LP ( 1) F 5 /102. BD*( 1)Sb 1 - F 2 0.67 1.23 0.027 43. LP ( 1) F 5 /103. BD*( 1)Sb 1 - F 3 0.73 1.36 0.029 43. LP ( 1) F 5 /104. BD*( 1)Sb 1 - F 4 0.67 1.23 0.027 43. LP ( 1) F 5 /106. BD*( 1)Sb 1 - F 6 0.73 1.36 0.029 44. LP ( 2) F 5 / 52. RY*( 4)Sb 1 0.61 0.91 0.021 44. LP ( 2) F 5 /103. BD*( 1)Sb 1 - F 3 2.53 0.62 0.036 44. LP ( 2) F 5 /106. BD*( 1)Sb 1 - F 6 2.53 0.62 0.036 45. LP ( 3) F 5 / 50. RY*( 2)Sb 1 0.71 0.97 0.024 45. LP ( 3) F 5 /102. BD*( 1)Sb 1 - F 2 4.19 0.49 0.041 45. LP ( 3) F 5 /104. BD*( 1)Sb 1 - F 4 4.19 0.49 0.041 46. LP ( 1) F 6 /102. BD*( 1)Sb 1 - F 2 0.61 1.21 0.025 46. LP ( 1) F 6 /103. BD*( 1)Sb 1 - F 3 4.02 1.34 0.068 46. LP ( 1) F 6 /104. BD*( 1)Sb 1 - F 4 0.61 1.21 0.025 46. LP ( 1) F 6 /105. BD*( 1)Sb 1 - F 5 0.61 1.21 0.025 47. LP ( 2) F 6 / 52. RY*( 4)Sb 1 1.14 0.90 0.029 47. LP ( 2) F 6 /104. BD*( 1)Sb 1 - F 4 3.18 0.47 0.036 47. LP ( 2) F 6 /105. BD*( 1)Sb 1 - F 5 3.18 0.47 0.036 48. LP ( 3) F 6 / 51. RY*( 3)Sb 1 1.14 0.90 0.029 48. LP ( 3) F 6 /102. BD*( 1)Sb 1 - F 2 4.24 0.47 0.041 48. LP ( 3) F 6 /104. BD*( 1)Sb 1 - F 4 1.06 0.47 0.021 48. LP ( 3) F 6 /105. BD*( 1)Sb 1 - F 5 1.06 0.47 0.021 102. BD*( 1)Sb 1 - F 2 / 50. RY*( 2)Sb 1 2.22 0.48 0.108 102. BD*( 1)Sb 1 - F 2 /103. BD*( 1)Sb 1 - F 3 29.95 0.13 0.151 102. BD*( 1)Sb 1 - F 2 /106. BD*( 1)Sb 1 - F 6 29.95 0.13 0.151 103. BD*( 1)Sb 1 - F 3 / 53. RY*( 5)Sb 1 4.20 0.05 0.048 103. BD*( 1)Sb 1 - F 3 / 56. RY*( 8)Sb 1 1.55 0.06 0.033 103. BD*( 1)Sb 1 - F 3 / 93. RY*( 1) F 6 1.71 1.51 0.176 103. BD*( 1)Sb 1 - F 3 / 96. RY*( 4) F 6 1.14 1.04 0.119 104. BD*( 1)Sb 1 - F 4 / 49. RY*( 1)Sb 1 1.66 0.48 0.094 104. BD*( 1)Sb 1 - F 4 / 50. RY*( 2)Sb 1 0.55 0.48 0.054 104. BD*( 1)Sb 1 - F 4 /103. BD*( 1)Sb 1 - F 3 29.95 0.13 0.151 104. BD*( 1)Sb 1 - F 4 /106. BD*( 1)Sb 1 - F 6 29.95 0.13 0.151 105. BD*( 1)Sb 1 - F 5 / 49. RY*( 1)Sb 1 1.66 0.48 0.094 105. BD*( 1)Sb 1 - F 5 / 50. RY*( 2)Sb 1 0.55 0.48 0.054 105. BD*( 1)Sb 1 - F 5 /103. BD*( 1)Sb 1 - F 3 29.95 0.13 0.151 105. BD*( 1)Sb 1 - F 5 /106. BD*( 1)Sb 1 - F 6 29.95 0.13 0.151 106. BD*( 1)Sb 1 - F 6 / 53. RY*( 5)Sb 1 4.20 0.05 0.048 106. BD*( 1)Sb 1 - F 6 / 56. RY*( 8)Sb 1 1.55 0.06 0.033 106. BD*( 1)Sb 1 - F 6 / 66. RY*( 1) F 3 1.71 1.51 0.176 106. BD*( 1)Sb 1 - F 6 / 69. RY*( 4) F 3 1.14 1.04 0.119 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Sb) 1. BD ( 1)Sb 1 - F 2 1.93252 -0.73736 103(g),106(g),66(v),93(v) 2. BD ( 1)Sb 1 - F 3 1.90071 -0.69826 102(g),104(g),105(g),106(g) 93(v),103(g),96(v),66(g) 69(g) 3. BD ( 1)Sb 1 - F 4 1.93252 -0.73736 103(g),106(g),66(v),93(v) 4. BD ( 1)Sb 1 - F 5 1.93252 -0.73736 103(g),106(g),66(v),93(v) 5. BD ( 1)Sb 1 - F 6 1.90071 -0.69826 102(g),104(g),105(g),103(g) 66(v),106(g),69(v),93(g) 96(g) 6. CR ( 1)Sb 1 2.00000 -171.75856 7. CR ( 2)Sb 1 2.00000 -913.45644 8. CR ( 3)Sb 1 2.00000 -180.21856 9. CR ( 4)Sb 1 1.99992 -7.58290 103(g),106(g),102(g),104(g) 105(g) 10. CR ( 5)Sb 1 2.00000 -145.96759 11. CR ( 6)Sb 1 1.99999 -26.06106 12. CR ( 7)Sb 1 1.99994 -10.23865 13. CR ( 8)Sb 1 2.00000 -145.96759 14. CR ( 9)Sb 1 1.99999 -26.06106 15. CR ( 10)Sb 1 1.99994 -10.23865 16. CR ( 11)Sb 1 2.00000 -145.96688 17. CR ( 12)Sb 1 1.99999 -26.05968 18. CR ( 13)Sb 1 1.99993 -10.23311 19. CR ( 14)Sb 1 2.00000 -19.80263 20. CR ( 15)Sb 1 1.99872 -1.63041 104(g),105(g) 21. CR ( 16)Sb 1 2.00000 -19.80144 22. CR ( 17)Sb 1 1.99991 -1.62938 23. CR ( 18)Sb 1 2.00000 -19.80144 24. CR ( 19)Sb 1 1.99991 -1.62938 25. CR ( 20)Sb 1 2.00000 -19.80263 26. CR ( 21)Sb 1 1.99872 -1.63041 102(g) 27. CR ( 22)Sb 1 2.00000 -19.80108 28. CR ( 23)Sb 1 1.99965 -1.62406 103(g),106(g) 29. CR ( 1) F 2 1.99999 -24.57663 30. CR ( 1) F 3 1.99999 -24.55747 106(v) 31. CR ( 1) F 4 1.99999 -24.57663 32. CR ( 1) F 5 1.99999 -24.57663 33. CR ( 1) F 6 1.99999 -24.55747 103(v) 34. LP ( 1) F 2 1.99502 -1.22043 103(v),106(v),104(v),105(v) 35. LP ( 2) F 2 1.98011 -0.47981 103(v),106(v),51(v) 36. LP ( 3) F 2 1.96109 -0.48181 104(v),105(v),49(v) 37. LP ( 1) F 3 1.99362 -1.20606 106(v),102(v),104(v),105(v) 38. LP ( 2) F 3 1.97256 -0.46467 104(v),105(v),52(v) 39. LP ( 3) F 3 1.97256 -0.46467 102(v),51(v),104(v),105(v) 40. LP ( 1) F 4 1.99502 -1.22043 103(v),106(v),102(v),105(v) 41. LP ( 2) F 4 1.98011 -0.47981 103(v),106(v),52(v) 42. LP ( 3) F 4 1.96109 -0.48181 102(v),105(v),50(v) 43. LP ( 1) F 5 1.99502 -1.22043 103(v),106(v),102(v),104(v) 44. LP ( 2) F 5 1.98011 -0.47981 103(v),106(v),52(v) 45. LP ( 3) F 5 1.96109 -0.48181 102(v),104(v),50(v) 46. LP ( 1) F 6 1.99362 -1.20606 103(v),102(v),104(v),105(v) 47. LP ( 2) F 6 1.97256 -0.46467 104(v),105(v),52(v) 48. LP ( 3) F 6 1.97256 -0.46467 102(v),51(v),104(v),105(v) 49. RY*( 1)Sb 1 0.00811 0.49042 50. RY*( 2)Sb 1 0.00811 0.49042 51. RY*( 3)Sb 1 0.00694 0.43296 52. RY*( 4)Sb 1 0.00694 0.43296 53. RY*( 5)Sb 1 0.00149 0.18369 54. RY*( 6)Sb 1 0.00076 0.19760 55. RY*( 7)Sb 1 0.00076 0.19760 56. RY*( 8)Sb 1 0.00028 0.19681 57. RY*( 1) F 2 0.00083 1.59068 58. RY*( 2) F 2 0.00049 0.75101 59. RY*( 3) F 2 0.00012 0.79656 60. RY*( 4) F 2 0.00007 1.16022 61. RY*( 5) F 2 0.00006 2.21054 62. RY*( 6) F 2 0.00002 2.18845 63. RY*( 7) F 2 0.00003 2.15805 64. RY*( 8) F 2 0.00002 2.15399 65. RY*( 9) F 2 0.00001 2.15639 66. RY*( 1) F 3 0.00085 1.65169 67. RY*( 2) F 3 0.00041 0.75808 68. RY*( 3) F 3 0.00041 0.75808 69. RY*( 4) F 3 0.00009 1.17745 70. RY*( 5) F 3 0.00005 2.23043 71. RY*( 6) F 3 0.00005 2.23043 72. RY*( 7) F 3 0.00001 2.20476 73. RY*( 8) F 3 0.00001 2.20476 74. RY*( 9) F 3 0.00001 2.12082 75. RY*( 1) F 4 0.00083 1.59068 76. RY*( 2) F 4 0.00049 0.75101 77. RY*( 3) F 4 0.00012 0.79656 78. RY*( 4) F 4 0.00007 1.16022 79. RY*( 5) F 4 0.00006 2.21054 80. RY*( 6) F 4 0.00003 2.15493 81. RY*( 7) F 4 0.00002 2.18845 82. RY*( 8) F 4 0.00003 2.15711 83. RY*( 9) F 4 0.00001 2.15639 84. RY*( 1) F 5 0.00083 1.59068 85. RY*( 2) F 5 0.00049 0.75101 86. RY*( 3) F 5 0.00012 0.79656 87. RY*( 4) F 5 0.00007 1.16022 88. RY*( 5) F 5 0.00006 2.21054 89. RY*( 6) F 5 0.00003 2.15493 90. RY*( 7) F 5 0.00002 2.18845 91. RY*( 8) F 5 0.00003 2.15711 92. RY*( 9) F 5 0.00001 2.15639 93. RY*( 1) F 6 0.00085 1.65169 94. RY*( 2) F 6 0.00041 0.75808 95. RY*( 3) F 6 0.00041 0.75808 96. RY*( 4) F 6 0.00009 1.17745 97. RY*( 5) F 6 0.00005 2.23043 98. RY*( 6) F 6 0.00005 2.23043 99. RY*( 7) F 6 0.00001 2.20476 100. RY*( 8) F 6 0.00001 2.20476 101. RY*( 9) F 6 0.00001 2.12082 102. BD*( 1)Sb 1 - F 2 0.13745 0.00882 104(g),105(g),103(g),106(g) 50(g) 103. BD*( 1)Sb 1 - F 3 0.13193 0.13800 106(g),102(g),104(g),105(g) 53(g),93(v),56(g),96(v) 104. BD*( 1)Sb 1 - F 4 0.13745 0.00882 105(g),102(g),103(g),106(g) 49(g),50(g) 105. BD*( 1)Sb 1 - F 5 0.13745 0.00882 104(g),102(g),103(g),106(g) 49(g),50(g) 106. BD*( 1)Sb 1 - F 6 0.13193 0.13800 103(g),102(g),104(g),105(g) 53(g),66(v),56(g),69(v) ------------------------------- Total Lewis 95.28169 ( 99.2518%) Valence non-Lewis 0.67622 ( 0.7044%) Rydberg non-Lewis 0.04209 ( 0.0438%) ------------------------------- Total unit 1 96.00000 (100.0000%) Charge unit 1 0.00000 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 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Full mass-weighted force constant matrix: Low frequencies --- -9.1555 -5.7037 -5.7027 -0.0376 -0.0211 0.0141 Low frequencies --- 89.0628 89.0630 229.1285 Diagonal vibrational polarizability: 33.0715070 33.0718531 27.8644882 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 E' E' E' Frequencies -- 89.0628 89.0630 229.1285 Red. masses -- 19.0478 19.0478 23.7933 Frc consts -- 0.0890 0.0890 0.7360 IR Inten -- 0.3508 0.3509 52.4417 Atom AN X Y Z X Y Z X Y Z 1 51 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 0.22 0.00 2 9 0.00 0.04 0.00 0.67 0.00 0.00 0.00 0.23 0.00 3 9 0.00 0.40 0.00 -0.40 0.00 0.00 0.00 -0.56 0.00 4 9 -0.31 -0.49 0.00 0.14 0.31 0.00 -0.28 -0.25 0.00 5 9 0.31 -0.49 0.00 0.14 -0.31 0.00 0.28 -0.25 0.00 6 9 0.00 0.40 0.00 -0.40 0.00 0.00 0.00 -0.56 0.00 4 5 6 E' E" E" Frequencies -- 229.1289 238.4634 238.4636 Red. masses -- 23.7933 18.9984 18.9984 Frc consts -- 0.7360 0.6365 0.6365 IR Inten -- 52.4411 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 51 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 3 9 -0.56 0.00 0.00 0.46 0.00 0.00 0.00 0.46 0.00 4 9 0.07 -0.28 0.00 0.00 0.00 0.54 0.00 0.00 -0.31 5 9 0.07 0.28 0.00 0.00 0.00 -0.54 0.00 0.00 -0.31 6 9 -0.56 0.00 0.00 -0.46 0.00 0.00 0.00 -0.46 0.00 7 8 9 A2" A1' A1' Frequencies -- 254.2269 593.8986 611.9435 Red. masses -- 22.8315 18.9984 18.9984 Frc consts -- 0.8694 3.9481 4.1917 IR Inten -- 51.6035 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 51 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.54 0.00 -0.21 0.00 0.00 0.54 0.00 3 9 0.00 0.00 0.20 0.00 0.00 0.66 0.00 0.00 0.25 4 9 0.00 0.00 -0.54 -0.18 0.10 0.00 0.47 -0.27 0.00 5 9 0.00 0.00 -0.54 0.18 0.10 0.00 -0.47 -0.27 0.00 6 9 0.00 0.00 0.20 0.00 0.00 -0.66 0.00 0.00 -0.25 10 11 12 E' E' A2" Frequencies -- 669.3327 669.3328 670.5920 Red. masses -- 22.7999 22.7999 23.8364 Frc consts -- 6.0182 6.0182 6.3155 IR Inten -- 83.2385 83.2406 106.5749 Atom AN X Y Z X Y Z X Y Z 1 51 0.19 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.22 2 9 -0.02 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.69 4 9 -0.61 0.34 0.00 0.34 -0.21 0.00 0.00 0.00 0.00 5 9 -0.61 -0.34 0.00 -0.34 -0.21 0.00 0.00 0.00 0.00 6 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.69 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 51 and mass 120.90380 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 Molecular mass: 215.89582 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 745.06639 872.96831 872.96831 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11625 0.09922 0.09922 Rotational constants (GHZ): 2.42226 2.06736 2.06736 Zero-point vibrational energy 27410.3 (Joules/Mol) 6.55121 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.14 128.14 329.66 329.66 343.10 (Kelvin) 343.10 365.78 854.49 880.45 963.02 963.02 964.83 Zero-point correction= 0.010440 (Hartree/Particle) Thermal correction to Energy= 0.017997 Thermal correction to Enthalpy= 0.018941 Thermal correction to Gibbs Free Energy= -0.021287 Sum of electronic and zero-point Energies= -6814.677754 Sum of electronic and thermal Energies= -6814.670197 Sum of electronic and thermal Enthalpies= -6814.669253 Sum of electronic and thermal Free Energies= -6814.709481 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.293 23.504 84.667 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.012 Rotational 0.889 2.981 24.271 Vibrational 9.516 17.542 18.384 Vibration 1 0.602 1.957 3.681 Vibration 2 0.602 1.957 3.681 Vibration 3 0.652 1.797 1.886 Vibration 4 0.652 1.797 1.886 Vibration 5 0.656 1.782 1.814 Vibration 6 0.656 1.782 1.814 Vibration 7 0.665 1.756 1.701 Vibration 8 0.952 1.045 0.460 Vibration 9 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.618676D+10 9.791463 22.545677 Total V=0 0.392217D+15 14.593526 33.602835 Vib (Bot) 0.110370D-02 -2.957150 -6.809089 Vib (Bot) 1 0.230891D+01 0.363408 0.836778 Vib (Bot) 2 0.230891D+01 0.363407 0.836776 Vib (Bot) 3 0.859925D+00 -0.065539 -0.150910 Vib (Bot) 4 0.859924D+00 -0.065540 -0.150912 Vib (Bot) 5 0.822842D+00 -0.084683 -0.194991 Vib (Bot) 6 0.822842D+00 -0.084684 -0.194991 Vib (Bot) 7 0.766159D+00 -0.115681 -0.266366 Vib (Bot) 8 0.252999D+00 -0.596880 -1.374368 Vib (Bot) 9 0.241007D+00 -0.617970 -1.422929 Vib (V=0) 0.699702D+02 1.844913 4.248070 Vib (V=0) 1 0.286243D+01 0.456735 1.051672 Vib (V=0) 2 0.286243D+01 0.456735 1.051670 Vib (V=0) 3 0.149472D+01 0.174560 0.401940 Vib (V=0) 4 0.149472D+01 0.174560 0.401939 Vib (V=0) 5 0.146284D+01 0.165198 0.380383 Vib (V=0) 6 0.146284D+01 0.165198 0.380382 Vib (V=0) 7 0.141488D+01 0.150719 0.347042 Vib (V=0) 8 0.106036D+01 0.025455 0.058613 Vib (V=0) 9 0.105505D+01 0.023274 0.053592 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124687D+09 8.095822 18.641318 Rotational 0.449564D+05 4.652791 10.713447 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 0.000055444 -0.000032011 0.000000000 3 9 0.000000000 0.000000000 0.000117619 4 9 -0.000055444 -0.000032011 0.000000000 5 9 0.000000000 0.000064022 0.000000000 6 9 0.000000000 0.000000000 -0.000117619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117619 RMS 0.000047120 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117619 RMS 0.000041685 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 --- 0.01306 0.01361 0.04664 0.06117 0.08228 Eigenvalues --- 0.11457 0.13324 0.24913 0.25359 0.26147 Eigenvalues --- 0.26153 0.26923 Angle between quadratic step and forces= 0.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61558 -0.00006 0.00000 -0.00025 -0.00025 3.61534 R2 3.62911 0.00012 0.00000 0.00047 0.00047 3.62958 R3 3.61558 -0.00006 0.00000 -0.00025 -0.00025 3.61534 R4 3.61558 -0.00006 0.00000 -0.00025 -0.00025 3.61534 R5 3.62911 0.00012 0.00000 0.00047 0.00047 3.62958 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-7.858067D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9133 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.9204 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.9133 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.9133 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.9204 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -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(4,1,5) 120.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(3,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 120.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-013|Freq|RB3LYP|DGDZVP|F5Sb1|TR1318|22- Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/DGD ZVP Freq||SbF5 Optimisation||0,1|Sb,0.,0.,0.|F,-1.6569525482,0.9566419 997,0.|F,0.,0.,1.9204432064|F,1.6569525482,0.9566419997,0.|F,0.,-1.913 2839995,0.|F,0.,0.,-1.9204432064||Version=EM64W-G09RevD.01|State=1-A1' |HF=-6814.6881938|RMSD=4.595e-010|RMSF=4.712e-005|ZeroPoint=0.01044|Th ermal=0.0179966|Dipole=0.,0.,0.|DipoleDeriv=2.6876073,-0.0000129,0.,-0 .0000129,2.6875924,0.,0.,0.,2.9130847,-0.6502239,0.1192566,0.,0.119256 6,-0.5125183,0.,0.,0.,-0.4994496,-0.4717472,0.0000015,-0.0000011,0.000 0015,-0.4717455,0.0000006,0.0000206,-0.0000119,-0.7073741,-0.650227,-0 .1192514,0.,-0.1192605,-0.512512,0.,0.,0.,-0.4994465,-0.4436621,-0.000 0002,0.,0.0000089,-0.719077,0.,0.,0.,-0.4994465,-0.4717472,0.0000015,0 .0000011,0.0000015,-0.4717455,-0.0000006,-0.0000206,0.0000119,-0.70737 41|Polar=32.6494759,0.0003378,32.6498659,0.,0.,35.3384086|PG=D03H [O(S b1),C3(F1.F1),3C2(F1)]|NImag=0||0.46303245,0.00000006,0.46303251,0.,0. ,0.55436869,-0.19683664,0.09998296,0.,0.19903176,0.09998296,-0.0813862 6,0.,-0.11053334,0.07139886,0.,0.,-0.02667436,0.,0.,0.02706647,-0.0228 4876,-0.00000013,-0.00000009,-0.00158530,0.00397610,-0.01011120,0.0190 4005,-0.00000013,-0.02284892,0.00000005,0.00397610,0.00300591,0.005837 71,-0.00000001,0.01904004,0.00000212,-0.00000122,-0.23717323,-0.001859 03,0.00107331,-0.00376461,-0.00000008,0.00000004,0.25204364,-0.1968370 0,-0.09998277,0.,-0.00176217,-0.00023385,0.,-0.00158512,-0.00397607,0. 00185817,0.19903176,-0.09998329,-0.08138613,0.,0.00023385,0.00423770,0 .,-0.00397600,0.00300601,0.00107287,0.11053334,0.07139886,0.,0.,-0.026 67415,0.,0.,0.00356855,0.01011117,0.00583769,-0.00376464,0.,0.,0.02706 647,-0.02366100,-0.00000009,0.,0.00273773,0.00283187,0.,0.00530157,0.0 0000003,-0.00000004,0.00273773,-0.00283187,0.,0.00758240,0.00000044,-0 .25456212,0.,0.00236417,-0.00026220,0.,-0.00000003,-0.00388069,-0.0021 4566,-0.00236417,-0.00026220,0.,0.,0.26284822,0.,0.,-0.02667415,0.,0., 0.00356855,0.,-0.01167537,-0.00376464,0.,0.,0.00356855,0.,0.,0.0270664 7,-0.02284876,-0.00000013,0.00000009,-0.00158530,0.00397610,0.01011120 ,0.00167732,0.00000002,-0.00000024,-0.00158512,-0.00397600,-0.01011117 ,0.00530157,-0.00000003,0.,0.01904005,-0.00000013,-0.02284892,-0.00000 005,0.00397610,0.00300591,-0.00583771,0.00000002,0.00167734,0.00000014 ,-0.00397607,0.00300601,-0.00583769,0.00000003,-0.00388069,0.01167537, -0.00000001,0.01904004,-0.00000212,0.00000122,-0.23717323,0.00185903,- 0.00107331,-0.00376461,0.00000024,-0.00000014,-0.00357646,-0.00185817, -0.00107287,-0.00376464,0.00000004,0.00214566,-0.00376464,0.00000008,- 0.00000004,0.25204364||0.,0.,0.,-0.00005544,0.00003201,0.,0.,0.,-0.000 11762,0.00005544,0.00003201,0.,0.,-0.00006402,0.,0.,0.,0.00011762|||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 10:04:01 2019.