Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mtc3018\Desktop\Molecular modelling 2\1styearlab\PCret u_sbf5.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity integral=gri d=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=6,6=3,11=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=6,6=3,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Sb 0. 0. 0. F -1.72339 0.995 0. F 1.72339 0.995 0. F 0. 0. 1.99 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 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) 120.0 estimate D2E/DX2 ! ! A7 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A10 L(4,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(4,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,6,3) 120.0 estimate D2E/DX2 ! ! D4 D(2,1,5,4) -90.0 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(3,1,6,5) 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 1.723391 0.995000 0.000000 4 9 0 0.000000 0.000000 1.990000 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 3.446781 0.000000 4 F 1.990000 2.814285 2.814285 0.000000 5 F 1.990000 3.446781 3.446781 2.814285 0.000000 6 F 1.990000 2.814285 2.814285 3.980000 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 1.723391 -0.995000 0.000000 4 9 0 0.000000 0.000000 1.990000 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: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 199.2923945725 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2243. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 9.24D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. ExpMin= 8.00D-02 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 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 (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1932774. 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) = -504.705757922 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0132 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A2") (A1') (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") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.77033 -24.77033 -24.77033 -24.75581 -24.75581 Alpha occ. eigenvalues -- -1.24480 -1.22493 -1.22493 -1.21635 -1.20339 Alpha occ. eigenvalues -- -0.68327 -0.54932 -0.54843 -0.54843 -0.48280 Alpha occ. eigenvalues -- -0.48280 -0.47777 -0.47777 -0.47177 -0.47126 Alpha occ. eigenvalues -- -0.46574 -0.45821 -0.45821 -0.44932 -0.44932 Alpha virt. eigenvalues -- -0.24876 -0.08810 -0.08810 -0.02823 0.24609 Alpha virt. eigenvalues -- 0.24609 0.26462 0.60452 0.60452 0.73314 Alpha virt. eigenvalues -- 0.73314 0.75066 0.81184 0.82865 0.84281 Alpha virt. eigenvalues -- 0.84281 0.86556 0.90279 0.90279 0.93215 Alpha virt. eigenvalues -- 0.93215 1.04662 1.27997 1.57346 1.57346 Alpha virt. eigenvalues -- 1.63332 1.79155 10.24312 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A2")--O (A1')--O Eigenvalues -- -24.77033 -24.77033 -24.77033 -24.75581 -24.75581 1 1 Sb 1S 0.00000 0.00000 0.00012 0.00000 0.00009 2 2S 0.00000 0.00000 0.00080 0.00000 0.00059 3 3PX 0.00027 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00027 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00045 0.00000 6 4PX 0.00050 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00050 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00072 0.00000 9 2 F 1S 0.00000 0.81575 0.57682 0.00000 0.00005 10 2S 0.00000 0.00358 0.00253 0.00000 0.00008 11 3S 0.00000 -0.00156 -0.00107 0.00000 -0.00018 12 4PX 0.00005 0.00000 0.00000 0.00000 0.00000 13 4PY 0.00000 -0.00070 -0.00052 0.00000 -0.00001 14 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 15 5PX -0.00018 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00049 0.00043 0.00000 0.00010 17 5PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 18 3 F 1S 0.70646 -0.40788 0.57682 0.00000 0.00005 19 2S 0.00310 -0.00179 0.00253 0.00000 0.00008 20 3S -0.00135 0.00078 -0.00107 0.00000 -0.00018 21 4PX -0.00051 0.00032 -0.00045 0.00000 -0.00001 22 4PY 0.00032 -0.00013 0.00026 0.00000 0.00001 23 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 24 5PX 0.00032 -0.00029 0.00037 0.00000 0.00009 25 5PY -0.00029 -0.00001 -0.00021 0.00000 -0.00005 26 5PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 27 4 F 1S 0.00000 0.00000 -0.00005 0.70646 0.70646 28 2S 0.00000 0.00000 0.00010 0.00324 0.00303 29 3S 0.00000 0.00000 -0.00023 -0.00164 -0.00116 30 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.00001 -0.00062 -0.00060 33 5PX -0.00009 0.00000 0.00000 0.00000 0.00000 34 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 35 5PZ 0.00000 0.00000 0.00013 0.00055 0.00040 36 5 F 1S -0.70646 -0.40788 0.57682 0.00000 0.00005 37 2S -0.00310 -0.00179 0.00253 0.00000 0.00008 38 3S 0.00135 0.00078 -0.00107 0.00000 -0.00018 39 4PX -0.00051 -0.00032 0.00045 0.00000 0.00001 40 4PY -0.00032 -0.00013 0.00026 0.00000 0.00001 41 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 42 5PX 0.00032 0.00029 -0.00037 0.00000 -0.00009 43 5PY 0.00029 -0.00001 -0.00021 0.00000 -0.00005 44 5PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 45 6 F 1S 0.00000 0.00000 -0.00005 -0.70646 0.70646 46 2S 0.00000 0.00000 0.00010 -0.00324 0.00303 47 3S 0.00000 0.00000 -0.00023 0.00164 -0.00116 48 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00001 -0.00062 0.00060 51 5PX -0.00009 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00000 -0.00013 0.00055 -0.00040 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -1.24480 -1.22493 -1.22493 -1.21635 -1.20339 1 1 Sb 1S 0.06550 0.00000 0.00000 0.00000 0.00966 2 2S 0.11882 0.00000 0.00000 0.00000 0.01780 3 3PX 0.00000 0.06660 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.06660 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.08187 0.00000 6 4PX 0.00000 0.00577 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00577 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00873 0.00000 9 2 F 1S -0.11843 0.00000 -0.20367 0.00000 0.07749 10 2S 0.25810 0.00000 0.44095 0.00000 -0.16645 11 3S 0.23466 0.00000 0.42031 0.00000 -0.16720 12 4PX 0.00000 0.00238 0.00000 0.00000 0.00000 13 4PY -0.05062 0.00000 -0.07547 0.00000 0.02398 14 4PZ 0.00000 0.00000 0.00000 0.00383 0.00000 15 5PX 0.00000 -0.00364 0.00000 0.00000 0.00000 16 5PY -0.02082 0.00000 -0.03501 0.00000 0.01626 17 5PZ 0.00000 0.00000 0.00000 -0.00135 0.00000 18 3 F 1S -0.11843 -0.17638 0.10184 0.00000 0.07749 19 2S 0.25810 0.38187 -0.22047 0.00000 -0.16645 20 3S 0.23466 0.36400 -0.21016 0.00000 -0.16720 21 4PX -0.04384 -0.05601 0.03371 0.00000 0.02077 22 4PY 0.02531 0.03371 -0.01708 0.00000 -0.01199 23 4PZ 0.00000 0.00000 0.00000 0.00383 0.00000 24 5PX -0.01803 -0.02716 0.01358 0.00000 0.01409 25 5PY 0.01041 0.01358 -0.01148 0.00000 -0.00813 26 5PZ 0.00000 0.00000 0.00000 -0.00135 0.00000 27 4 F 1S -0.08645 0.00000 0.00000 -0.17532 -0.15234 28 2S 0.18905 0.00000 0.00000 0.38104 0.32786 29 3S 0.16690 0.00000 0.00000 0.35597 0.32215 30 4PX 0.00000 0.00310 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00310 0.00000 0.00000 32 4PZ -0.03950 0.00000 0.00000 -0.06722 -0.05196 33 5PX 0.00000 -0.00082 0.00000 0.00000 0.00000 34 5PY 0.00000 0.00000 -0.00082 0.00000 0.00000 35 5PZ -0.01406 0.00000 0.00000 -0.02599 -0.03077 36 5 F 1S -0.11843 0.17638 0.10184 0.00000 0.07749 37 2S 0.25810 -0.38187 -0.22047 0.00000 -0.16645 38 3S 0.23466 -0.36400 -0.21016 0.00000 -0.16720 39 4PX 0.04384 -0.05601 -0.03371 0.00000 -0.02077 40 4PY 0.02531 -0.03371 -0.01708 0.00000 -0.01199 41 4PZ 0.00000 0.00000 0.00000 0.00383 0.00000 42 5PX 0.01803 -0.02716 -0.01358 0.00000 -0.01409 43 5PY 0.01041 -0.01358 -0.01148 0.00000 -0.00813 44 5PZ 0.00000 0.00000 0.00000 -0.00135 0.00000 45 6 F 1S -0.08645 0.00000 0.00000 0.17532 -0.15234 46 2S 0.18905 0.00000 0.00000 -0.38104 0.32786 47 3S 0.16690 0.00000 0.00000 -0.35597 0.32215 48 4PX 0.00000 0.00310 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00310 0.00000 0.00000 50 4PZ 0.03950 0.00000 0.00000 -0.06722 0.05196 51 5PX 0.00000 -0.00082 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 -0.00082 0.00000 0.00000 53 5PZ 0.01406 0.00000 0.00000 -0.02599 0.03077 11 12 13 14 15 (A1')--O (A2")--O (E')--O (E')--O (E")--O Eigenvalues -- -0.68327 -0.54932 -0.54843 -0.54843 -0.48280 1 1 Sb 1S 0.24477 0.00000 0.00000 0.00000 0.00000 2 2S 0.53053 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.34068 0.00000 4 3PY 0.00000 0.00000 -0.34068 0.00000 0.00000 5 3PZ 0.00000 -0.35400 0.00000 0.00000 0.00000 6 4PX 0.00000 0.00000 0.00000 0.02441 0.00000 7 4PY 0.00000 0.00000 -0.02441 0.00000 0.00000 8 4PZ 0.00000 -0.00385 0.00000 0.00000 0.00000 9 2 F 1S 0.04498 0.00000 -0.04360 0.00000 0.00000 10 2S -0.09832 0.00000 0.10520 0.00000 0.00000 11 3S -0.14752 0.00000 0.12055 0.00000 0.00000 12 4PX 0.00000 0.00000 0.00000 0.15807 0.00000 13 4PY -0.18518 0.00000 0.46365 0.00000 0.00000 14 4PZ 0.00000 -0.16123 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.07542 0.00000 16 5PY -0.07173 0.00000 0.19978 0.00000 0.00000 17 5PZ 0.00000 -0.07523 0.00000 0.00000 0.00000 18 3 F 1S 0.04498 0.00000 0.02180 0.03776 0.00000 19 2S -0.09832 0.00000 -0.05260 -0.09110 0.00000 20 3S -0.14752 0.00000 -0.06027 -0.10440 0.00000 21 4PX -0.16037 0.00000 -0.26921 -0.30822 0.00000 22 4PY 0.09259 0.00000 -0.00264 0.26921 0.00000 23 4PZ 0.00000 -0.16123 0.00000 0.00000 0.42462 24 5PX -0.06212 0.00000 -0.11916 -0.13098 0.00000 25 5PY 0.03587 0.00000 -0.00662 0.11916 0.00000 26 5PZ 0.00000 -0.07523 0.00000 0.00000 0.22449 27 4 F 1S 0.04479 -0.04162 0.00000 0.00000 0.00000 28 2S -0.09596 0.10037 0.00000 0.00000 0.00000 29 3S -0.15019 0.11381 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.14508 0.29470 31 4PY 0.00000 0.00000 -0.14508 0.00000 0.00000 32 4PZ -0.17194 0.39809 0.00000 0.00000 0.00000 33 5PX 0.00000 0.00000 0.00000 0.06653 0.16438 34 5PY 0.00000 0.00000 -0.06653 0.00000 0.00000 35 5PZ -0.06262 0.16601 0.00000 0.00000 0.00000 36 5 F 1S 0.04498 0.00000 0.02180 -0.03776 0.00000 37 2S -0.09832 0.00000 -0.05260 0.09110 0.00000 38 3S -0.14752 0.00000 -0.06027 0.10440 0.00000 39 4PX 0.16037 0.00000 0.26921 -0.30822 0.00000 40 4PY 0.09259 0.00000 -0.00264 -0.26921 0.00000 41 4PZ 0.00000 -0.16123 0.00000 0.00000 -0.42462 42 5PX 0.06212 0.00000 0.11916 -0.13098 0.00000 43 5PY 0.03587 0.00000 -0.00662 -0.11916 0.00000 44 5PZ 0.00000 -0.07523 0.00000 0.00000 -0.22449 45 6 F 1S 0.04479 0.04162 0.00000 0.00000 0.00000 46 2S -0.09596 -0.10037 0.00000 0.00000 0.00000 47 3S -0.15019 -0.11381 0.00000 0.00000 0.00000 48 4PX 0.00000 0.00000 0.00000 0.14508 -0.29470 49 4PY 0.00000 0.00000 -0.14508 0.00000 0.00000 50 4PZ 0.17194 0.39809 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.06653 -0.16438 52 5PY 0.00000 0.00000 -0.06653 0.00000 0.00000 53 5PZ 0.06262 0.16601 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--O (E')--O (E')--O (A1')--O (A2')--O Eigenvalues -- -0.48280 -0.47777 -0.47777 -0.47177 -0.47126 1 1 Sb 1S 0.00000 0.00000 0.00000 -0.00834 0.00000 2 2S 0.00000 0.00000 0.00000 -0.02070 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-0.00003 -0.00055 -0.00018 -0.00055 39 4PX 0.00000 0.00000 -0.00007 -0.00008 -0.00048 40 4PY 0.00000 0.00000 -0.00008 0.00001 -0.00016 41 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00023 42 5PX -0.00009 -0.00047 -0.00049 -0.00062 -0.00339 43 5PY 0.00000 -0.00016 -0.00062 -0.00001 -0.00113 44 5PZ 0.00000 -0.00015 0.00065 0.00022 -0.00117 45 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00000 0.00000 0.00000 47 3S 0.00000 0.00000 0.00000 0.00000 0.00001 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00013 36 37 38 39 40 36 5 F 1S 2.12749 37 2S -0.07726 0.62312 38 3S -0.05123 0.47237 0.59545 39 4PX 0.00000 0.00000 0.00000 0.90376 40 4PY 0.00000 0.00000 0.00000 0.00000 1.03437 41 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.21430 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.25173 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00000 0.00000 0.00000 47 3S 0.00000 0.00000 0.00009 -0.00002 -0.00001 48 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000 49 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 51 5PX 0.00000 -0.00003 -0.00055 -0.00007 -0.00008 52 5PY 0.00000 -0.00001 -0.00018 -0.00008 0.00001 53 5PZ 0.00000 -0.00001 -0.00055 -0.00048 -0.00016 41 42 43 44 45 41 4PZ 1.12557 42 5PX 0.00000 0.21045 43 5PY 0.00000 0.00000 0.25163 44 5PZ 0.27290 0.00000 0.00000 0.27190 45 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.12730 46 2S 0.00000 -0.00001 0.00000 -0.00003 -0.07711 47 3S -0.00004 -0.00040 -0.00013 -0.00075 -0.05109 48 4PX 0.00000 -0.00011 -0.00009 0.00000 0.00000 49 4PY 0.00000 -0.00009 0.00000 0.00000 0.00000 50 4PZ 0.00000 -0.00047 -0.00016 -0.00015 0.00000 51 5PX 0.00000 -0.00049 -0.00062 0.00065 0.00000 52 5PY 0.00000 -0.00062 -0.00001 0.00022 0.00000 53 5PZ -0.00023 -0.00339 -0.00113 -0.00117 0.00000 46 47 48 49 50 46 2S 0.62175 47 3S 0.47128 0.58979 48 4PX 0.00000 0.00000 1.11160 49 4PY 0.00000 0.00000 0.00000 1.11160 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.84364 51 5PX 0.00000 0.00000 0.27331 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.27331 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.19726 51 52 53 51 5PX 0.27587 52 5PY 0.00000 0.27587 53 5PZ 0.00000 0.00000 0.19192 Gross orbital populations: 1 1 1 Sb 1S 0.38066 2 2S 0.83330 3 3PX 0.43794 4 3PY 0.43794 5 3PZ 0.47834 6 4PX 0.08066 7 4PY 0.08066 8 4PZ 0.05437 9 2 F 1S 1.99944 10 2S 1.01283 11 3S 0.97026 12 4PX 1.37888 13 4PY 1.09263 14 4PZ 1.40493 15 5PX 0.56284 16 5PY 0.46003 17 5PZ 0.55888 18 3 F 1S 1.99944 19 2S 1.01283 20 3S 0.97026 21 4PX 1.16420 22 4PY 1.30732 23 4PZ 1.40493 24 5PX 0.48573 25 5PY 0.53714 26 5PZ 0.55888 27 4 F 1S 1.99944 28 2S 1.01154 29 3S 0.96861 30 4PX 1.39169 31 4PY 1.39169 32 4PZ 1.09851 33 5PX 0.56362 34 5PY 0.56362 35 5PZ 0.45825 36 5 F 1S 1.99944 37 2S 1.01283 38 3S 0.97026 39 4PX 1.16420 40 4PY 1.30732 41 4PZ 1.40493 42 5PX 0.48573 43 5PY 0.53714 44 5PZ 0.55888 45 6 F 1S 1.99944 46 2S 1.01154 47 3S 0.96861 48 4PX 1.39169 49 4PY 1.39169 50 4PZ 1.09851 51 5PX 0.56362 52 5PY 0.56362 53 5PZ 0.45825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 1.997016 0.157072 0.157072 0.157812 0.157072 0.157812 2 F 0.157072 9.309356 -0.001430 -0.011418 -0.001430 -0.011418 3 F 0.157072 -0.001430 9.309356 -0.011418 -0.001430 -0.011418 4 F 0.157812 -0.011418 -0.011418 9.323294 -0.011418 0.000127 5 F 0.157072 -0.001430 -0.001430 -0.011418 9.309356 -0.011418 6 F 0.157812 -0.011418 -0.011418 0.000127 -0.011418 9.323294 Mulliken charges: 1 1 Sb 2.216145 2 F -0.440730 3 F -0.440730 4 F -0.446977 5 F -0.440730 6 F -0.446977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 2.216145 2 F -0.440730 3 F -0.440730 4 F -0.446977 5 F -0.440730 6 F -0.446977 Electronic spatial extent (au): = 743.4089 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= -46.4658 YY= -46.4658 ZZ= -51.0262 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5201 YY= 1.5201 ZZ= -3.0402 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -10.8003 ZZZ= 0.0000 XYY= 0.0000 XXY= 10.8003 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.9753 YYYY= -243.9753 ZZZZ= -330.4419 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.3251 XXZZ= -82.8609 YYZZ= -82.8609 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.992923945725D+02 E-N=-1.600202760155D+03 KE= 4.981248272980D+02 Symmetry A1 KE= 2.733805376105D+02 Symmetry A2 KE= 1.261295285636D+01 Symmetry B1 KE= 1.060417099022D+02 Symmetry B2 KE= 1.060896269289D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -24.770333 37.177583 2 (E')--O -24.770333 37.177583 3 (A1')--O -24.770333 37.177505 4 (A2")--O -24.755810 37.176635 5 (A1')--O -24.755806 37.177880 6 (A1')--O -1.244797 3.522879 7 (E')--O -1.224928 3.849777 8 (E')--O -1.224928 3.849777 9 (A2")--O -1.216351 3.807312 10 (A1')--O -1.203388 3.983742 11 (A1')--O -0.683271 1.754183 12 (A2")--O -0.549322 2.534360 13 (E')--O -0.548431 2.527752 14 (E')--O -0.548431 2.527752 15 (E")--O -0.482796 2.987755 16 (E")--O -0.482796 2.987755 17 (E')--O -0.477768 3.089307 18 (E')--O -0.477768 3.089307 19 (A1')--O -0.471765 3.229833 20 (A2')--O -0.471260 3.176609 21 (A2")--O -0.465738 3.220031 22 (E')--O -0.458210 3.199828 23 (E')--O -0.458210 3.199828 24 (E")--O -0.449317 3.318721 25 (E")--O -0.449317 3.318721 26 (A1')--V -0.248762 2.908200 27 (E')--V -0.088095 1.852049 28 (E')--V -0.088095 1.852049 29 (A2")--V -0.028228 2.046938 30 (E')--V 0.246094 1.086588 31 (E')--V 0.246094 1.086588 32 (A2")--V 0.264622 1.257492 33 (E")--V 0.604525 3.400985 34 (E")--V 0.604525 3.400985 35 (E')--V 0.733142 3.444642 36 (E')--V 0.733142 3.444642 37 (A2')--V 0.750658 3.466863 38 (A1')--V 0.811840 3.437544 39 (A2")--V 0.828652 3.297647 40 (E')--V 0.842806 3.427888 41 (E')--V 0.842806 3.427888 42 (A1')--V 0.865556 3.692940 43 (E")--V 0.902795 3.557474 44 (E")--V 0.902795 3.557474 45 (E')--V 0.932148 3.513453 46 (E')--V 0.932148 3.513453 47 (A2")--V 1.046616 3.508938 48 (A1')--V 1.279969 5.027613 49 (E')--V 1.573461 5.019176 50 (E')--V 1.573461 5.019176 51 (A1')--V 1.633319 5.188858 52 (A2")--V 1.791554 5.237056 53 (A1')--V 10.243124 2.326620 Total kinetic energy from orbitals= 4.981248272980D+02 ******************************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: Title Card Required Storage needed: 8693 in NPA, 11440 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Sb 1 S Val( 5S) 1.03578 -0.51785 2 Sb 1 S Ryd( 6S) 0.00000 10.08536 3 Sb 1 px Val( 5p) 0.35793 -0.18230 4 Sb 1 px Ryd( 6p) 0.00284 0.24974 5 Sb 1 py Val( 5p) 0.35793 -0.18230 6 Sb 1 py Ryd( 6p) 0.00284 0.24974 7 Sb 1 pz Val( 5p) 0.34927 -0.14032 8 Sb 1 pz Ryd( 6p) 0.00304 0.27268 9 F 2 S Cor( 1S) 2.00000 -24.57614 10 F 2 S Val( 2S) 1.96811 -1.36897 11 F 2 S Ryd( 3S) 0.00089 1.49800 12 F 2 px Val( 2p) 1.96149 -0.47082 13 F 2 px Ryd( 3p) 0.00003 0.80478 14 F 2 py Val( 2p) 1.66738 -0.48689 15 F 2 py Ryd( 3p) 0.00042 0.89610 16 F 2 pz Val( 2p) 1.97785 -0.46917 17 F 2 pz Ryd( 3p) 0.00026 0.81763 18 F 3 S Cor( 1S) 2.00000 -24.57614 19 F 3 S Val( 2S) 1.96811 -1.36897 20 F 3 S Ryd( 3S) 0.00089 1.49800 21 F 3 px Val( 2p) 1.74091 -0.48287 22 F 3 px Ryd( 3p) 0.00032 0.87327 23 F 3 py Val( 2p) 1.88796 -0.47484 24 F 3 py Ryd( 3p) 0.00012 0.82761 25 F 3 pz Val( 2p) 1.97785 -0.46917 26 F 3 pz Ryd( 3p) 0.00026 0.81763 27 F 4 S Cor( 1S) 2.00000 -24.56162 28 F 4 S Val( 2S) 1.96720 -1.35572 29 F 4 S Ryd( 3S) 0.00079 1.55270 30 F 4 px Val( 2p) 1.96938 -0.45790 31 F 4 px Ryd( 3p) 0.00018 0.80523 32 F 4 py Val( 2p) 1.96938 -0.45790 33 F 4 py Ryd( 3p) 0.00018 0.80523 34 F 4 pz Val( 2p) 1.67307 -0.47486 35 F 4 pz Ryd( 3p) 0.00036 0.92129 36 F 5 S Cor( 1S) 2.00000 -24.57614 37 F 5 S Val( 2S) 1.96811 -1.36897 38 F 5 S Ryd( 3S) 0.00089 1.49800 39 F 5 px Val( 2p) 1.74091 -0.48287 40 F 5 px Ryd( 3p) 0.00032 0.87327 41 F 5 py Val( 2p) 1.88796 -0.47484 42 F 5 py Ryd( 3p) 0.00012 0.82761 43 F 5 pz Val( 2p) 1.97785 -0.46917 44 F 5 pz Ryd( 3p) 0.00026 0.81763 45 F 6 S Cor( 1S) 2.00000 -24.56162 46 F 6 S Val( 2S) 1.96720 -1.35572 47 F 6 S Ryd( 3S) 0.00079 1.55270 48 F 6 px Val( 2p) 1.96938 -0.45790 49 F 6 px Ryd( 3p) 0.00018 0.80523 50 F 6 py Val( 2p) 1.96938 -0.45790 51 F 6 py Ryd( 3p) 0.00018 0.80523 52 F 6 pz Val( 2p) 1.67307 -0.47486 53 F 6 pz Ryd( 3p) 0.00036 0.92129 [ 46 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sb 1 2.89036 46.00000 2.10090 0.00873 48.10964 F 2 -0.57643 2.00000 7.57483 0.00160 9.57643 F 3 -0.57643 2.00000 7.57483 0.00160 9.57643 F 4 -0.58054 2.00000 7.57903 0.00152 9.58054 F 5 -0.57643 2.00000 7.57483 0.00160 9.57643 F 6 -0.58054 2.00000 7.57903 0.00152 9.58054 ======================================================================= * Total * 0.00000 55.99999 39.98345 0.01656 96.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 9.99999 ( 99.9999% of 10) Valence 39.98345 ( 99.9586% of 40) Natural Minimal Basis 95.98344 ( 99.9828% of 96) Natural Rydberg Basis 0.01656 ( 0.0172% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sb 1 [core]5S( 1.04)5p( 1.07)6p( 0.01) F 2 [core]2S( 1.97)2p( 5.61) F 3 [core]2S( 1.97)2p( 5.61) F 4 [core]2S( 1.97)2p( 5.61) F 5 [core]2S( 1.97)2p( 5.61) F 6 [core]2S( 1.97)2p( 5.61) 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 95.04756 0.95244 5 4 0 16 1 4 0.54 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. 2(2) 1.90 94.97782 1.02218 5 4 0 16 1 4 0.56 3(3) 1.90 95.04756 0.95244 5 4 0 16 1 4 0.54 4(1) 1.80 95.04756 0.95244 5 4 0 16 1 4 0.54 5(2) 1.80 94.76865 1.23135 5 3 0 17 2 4 0.56 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. 6(3) 1.80 95.04756 0.95244 5 4 0 16 1 4 0.54 7(1) 1.70 95.04756 0.95244 5 4 0 16 1 4 0.54 8(2) 1.70 94.76865 1.23135 5 3 0 17 2 4 0.56 9(3) 1.70 95.04756 0.95244 5 4 0 16 1 4 0.54 10(1) 1.60 93.88315 2.11685 5 0 0 20 0 4 0.56 11(2) 1.60 93.88315 2.11685 5 0 0 20 0 4 0.56 12(1) 1.50 93.88315 2.11685 5 0 0 20 0 4 0.56 13(2) 1.50 93.88315 2.11685 5 0 0 20 0 4 0.56 14(1) 1.90 95.04756 0.95244 5 4 0 16 1 4 0.54 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 46.00000 Core 9.99999 (100.000% of 10) Valence Lewis 39.04757 ( 97.619% of 40) ================== ============================ Total Lewis 95.04756 ( 99.008% of 96) ----------------------------------------------------- Valence non-Lewis 0.93431 ( 0.973% of 96) Rydberg non-Lewis 0.01812 ( 0.019% of 96) ================== ============================ Total non-Lewis 0.95244 ( 0.992% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.94272) BD ( 1)Sb 1 - F 2 ( 17.72%) 0.4210*Sb 1 s( 28.02%)p 2.57( 71.98%) -0.5293 -0.0006 0.0000 0.0000 -0.8158 0.0343 -0.2304 0.0108 ( 82.28%) 0.9071* F 2 s( 7.23%)p12.84( 92.77%) 0.0000 -0.2688 0.0025 0.0000 0.0000 0.9632 -0.0018 0.0000 0.0000 2. (1.94272) BD ( 1)Sb 1 - F 3 ( 17.72%) 0.4210*Sb 1 s( 28.02%)p 2.57( 71.98%) -0.5293 -0.0006 -0.7065 0.0297 0.4079 -0.0171 -0.2304 0.0108 ( 82.28%) 0.9071* F 3 s( 7.23%)p12.84( 92.77%) 0.0000 -0.2688 0.0025 0.8342 -0.0016 -0.4816 0.0009 0.0000 0.0000 3. (1.94272) BD ( 1)Sb 1 - F 5 ( 17.72%) 0.4210*Sb 1 s( 28.02%)p 2.57( 71.98%) 0.5293 0.0006 -0.7065 0.0297 -0.4079 0.0171 0.2304 -0.0108 ( 82.28%) 0.9071* F 5 s( 7.23%)p12.84( 92.77%) 0.0000 0.2688 -0.0025 0.8342 -0.0016 0.4816 -0.0009 0.0000 0.0000 4. (1.91164) BD ( 1)Sb 1 - F 6 ( 15.31%) 0.3913*Sb 1 s( 15.95%)p 5.27( 84.05%) 0.3994 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.9158 0.0429 ( 84.69%) 0.9203* F 6 s( 7.06%)p13.17( 92.94%) 0.0000 0.2657 -0.0028 0.0000 0.0000 0.0000 0.0000 0.9641 -0.0022 5. (2.00000) 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 6. (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 7. (2.00000) 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 8. (2.00000) 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 9. (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 10. (1.99349) LP ( 1) F 2 s( 92.78%)p 0.08( 7.22%) 0.0000 0.9632 0.0018 0.0000 0.0000 0.2688 -0.0017 0.0000 0.0000 11. (1.97785) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0012 12. (1.96149) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0018 0.0000 0.0000 0.0000 0.0000 13. (1.99349) LP ( 1) F 3 s( 92.78%)p 0.08( 7.22%) 0.0000 0.9632 0.0018 0.2328 -0.0015 -0.1344 0.0009 0.0000 0.0000 14. (1.97785) LP ( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0012 15. (1.96149) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.0009 0.8660 0.0015 0.0000 0.0000 16. (1.99135) LP ( 1) F 4 s( 92.95%)p 0.08( 7.05%) 0.0000 0.9641 0.0019 0.0000 0.0000 0.0000 0.0000 0.2656 -0.0014 17. (1.96938) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 18. (1.96938) LP ( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 19. (1.64904) LP ( 4) F 4 s( 7.06%)p13.16( 92.94%) 0.0000 0.2656 -0.0082 0.0000 0.0000 0.0000 0.0000 -0.9640 -0.0001 20. (1.99349) LP ( 1) F 5 s( 92.78%)p 0.08( 7.22%) 0.0000 0.9632 0.0018 -0.2328 0.0015 -0.1344 0.0009 0.0000 0.0000 21. (1.97785) LP ( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0012 22. (1.96149) LP ( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 -0.0009 0.8660 0.0015 0.0000 0.0000 23. (1.99135) LP ( 1) F 6 s( 92.94%)p 0.08( 7.06%) 0.0000 0.9641 0.0019 0.0000 0.0000 0.0000 0.0000 -0.2657 0.0014 24. (1.96938) LP ( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 25. (1.96938) LP ( 3) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 26. (0.00365) RY*( 1)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0420 0.9991 0.0000 0.0000 0.0000 0.0000 27. (0.00365) RY*( 2)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0420 0.9991 0.0000 0.0000 28. (0.00341) RY*( 3)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0064 0.0000 0.0000 0.0000 0.0000 -0.0468 -0.9989 29. (0.00000) RY*( 4)Sb 1 s(100.00%)p 0.00( 0.00%) 30. (0.00109) RY*( 1) F 2 s( 71.79%)p 0.39( 28.21%) 0.0000 -0.0003 0.8473 0.0000 0.0000 -0.0013 0.5311 0.0000 0.0000 31. (0.00026) RY*( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 1.0000 32. (0.00015) RY*( 3) F 2 s( 28.21%)p 2.55( 71.79%) 0.0000 -0.0016 0.5311 0.0000 0.0000 -0.0035 -0.8473 0.0000 0.0000 33. (0.00002) RY*( 4) F 2 s( 0.00%)p 1.00(100.00%) 34. (0.00109) RY*( 1) F 3 s( 71.79%)p 0.39( 28.21%) 0.0000 -0.0003 0.8473 -0.0011 0.4600 0.0006 -0.2656 0.0000 0.0000 35. (0.00026) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 1.0000 36. (0.00015) RY*( 3) F 3 s( 28.21%)p 2.55( 71.79%) 0.0000 -0.0016 0.5311 -0.0030 -0.7338 0.0017 0.4236 0.0000 0.0000 37. (0.00002) RY*( 4) F 3 s( 0.00%)p 1.00(100.00%) 38. (0.00088) RY*( 1) F 4 s( 71.99%)p 0.39( 28.01%) 0.0000 0.0011 0.8485 0.0000 0.0000 0.0000 0.0000 -0.0070 0.5292 39. (0.00018) RY*( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 1.0000 0.0000 0.0000 40. (0.00018) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 0.0000 41. (0.00015) RY*( 4) F 4 s( 28.00%)p 2.57( 72.00%) 0.0000 -0.0010 0.5292 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.8485 42. (0.00109) RY*( 1) F 5 s( 71.79%)p 0.39( 28.21%) 0.0000 -0.0003 0.8473 0.0011 -0.4600 0.0006 -0.2656 0.0000 0.0000 43. (0.00026) RY*( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 1.0000 44. (0.00015) RY*( 3) F 5 s( 28.21%)p 2.55( 71.79%) 0.0000 -0.0016 0.5311 0.0030 0.7338 0.0017 0.4236 0.0000 0.0000 45. (0.00002) RY*( 4) F 5 s( 0.00%)p 1.00(100.00%) 46. (0.00093) RY*( 1) F 6 s( 73.00%)p 0.37( 27.00%) 0.0000 -0.0005 0.8544 0.0000 0.0000 0.0000 0.0000 0.0014 -0.5197 47. (0.00018) RY*( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00018) RY*( 3) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 1.0000 0.0000 0.0000 49. (0.00015) RY*( 4) F 6 s( 27.00%)p 2.70( 73.00%) 0.0000 -0.0012 0.5197 0.0000 0.0000 0.0000 0.0000 0.0038 0.8544 50. (0.24616) BD*( 1)Sb 1 - F 2 ( 82.28%) 0.9071*Sb 1 s( 28.02%)p 2.57( 71.98%) -0.5293 -0.0006 0.0000 0.0000 -0.8158 0.0343 -0.2304 0.0108 ( 17.72%) -0.4210* F 2 s( 7.23%)p12.84( 92.77%) 0.0000 -0.2688 0.0025 0.0000 0.0000 0.9632 -0.0018 0.0000 0.0000 51. (0.24616) BD*( 1)Sb 1 - F 3 ( 82.28%) 0.9071*Sb 1 s( 28.02%)p 2.57( 71.98%) -0.5293 -0.0006 -0.7065 0.0297 0.4079 -0.0171 -0.2304 0.0108 ( 17.72%) -0.4210* F 3 s( 7.23%)p12.84( 92.77%) 0.0000 -0.2688 0.0025 0.8342 -0.0016 -0.4816 0.0009 0.0000 0.0000 52. (0.24616) BD*( 1)Sb 1 - F 5 ( 82.28%) 0.9071*Sb 1 s( 28.02%)p 2.57( 71.98%) 0.5293 0.0006 -0.7065 0.0297 -0.4079 0.0171 0.2304 -0.0108 ( 17.72%) -0.4210* F 5 s( 7.23%)p12.84( 92.77%) 0.0000 0.2688 -0.0025 0.8342 -0.0016 0.4816 -0.0009 0.0000 0.0000 53. (0.19583) BD*( 1)Sb 1 - F 6 ( 84.69%) 0.9203*Sb 1 s( 15.95%)p 5.27( 84.05%) 0.3994 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.9158 0.0429 ( 15.31%) -0.3913* F 6 s( 7.06%)p13.17( 92.94%) 0.0000 0.2657 -0.0028 0.0000 0.0000 0.0000 0.0000 0.9641 -0.0022 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 74.3 90.0 15.7 -- -- -- 2. BD ( 1)Sb 1 - F 3 90.0 330.0 74.3 330.0 15.7 -- -- -- 3. BD ( 1)Sb 1 - F 5 90.0 210.0 74.3 210.0 15.7 -- -- -- 11. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 17. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 19. LP ( 4) F 4 -- -- 180.0 0.0 -- -- -- -- 21. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 24. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 25. LP ( 3) F 6 -- -- 90.0 90.0 -- -- -- -- 50. BD*( 1)Sb 1 - F 2 90.0 90.0 74.3 90.0 15.7 -- -- -- 51. BD*( 1)Sb 1 - F 3 90.0 330.0 74.3 330.0 15.7 -- -- -- 52. BD*( 1)Sb 1 - F 5 90.0 210.0 74.3 210.0 15.7 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 / 50. BD*( 1)Sb 1 - F 2 0.91 0.53 0.021 1. BD ( 1)Sb 1 - F 2 / 51. BD*( 1)Sb 1 - F 3 3.33 0.53 0.040 1. BD ( 1)Sb 1 - F 2 / 52. BD*( 1)Sb 1 - F 5 3.33 0.53 0.040 1. BD ( 1)Sb 1 - F 2 / 53. BD*( 1)Sb 1 - F 6 10.97 0.60 0.075 2. BD ( 1)Sb 1 - F 3 / 50. BD*( 1)Sb 1 - F 2 3.33 0.53 0.040 2. BD ( 1)Sb 1 - F 3 / 51. BD*( 1)Sb 1 - F 3 0.91 0.53 0.021 2. BD ( 1)Sb 1 - F 3 / 52. BD*( 1)Sb 1 - F 5 3.33 0.53 0.040 2. BD ( 1)Sb 1 - F 3 / 53. BD*( 1)Sb 1 - F 6 10.97 0.60 0.075 3. BD ( 1)Sb 1 - F 5 / 50. BD*( 1)Sb 1 - F 2 3.33 0.53 0.040 3. BD ( 1)Sb 1 - F 5 / 51. BD*( 1)Sb 1 - F 3 3.33 0.53 0.040 3. BD ( 1)Sb 1 - F 5 / 52. BD*( 1)Sb 1 - F 5 0.91 0.53 0.021 3. BD ( 1)Sb 1 - F 5 / 53. BD*( 1)Sb 1 - F 6 10.97 0.60 0.075 4. BD ( 1)Sb 1 - F 6 / 29. RY*( 4)Sb 1 0.90 10.75 0.090 4. BD ( 1)Sb 1 - F 6 / 50. BD*( 1)Sb 1 - F 2 5.44 0.51 0.049 4. BD ( 1)Sb 1 - F 6 / 51. BD*( 1)Sb 1 - F 3 5.44 0.51 0.049 4. BD ( 1)Sb 1 - F 6 / 52. BD*( 1)Sb 1 - F 5 5.44 0.51 0.049 4. BD ( 1)Sb 1 - F 6 / 53. BD*( 1)Sb 1 - F 6 0.69 0.58 0.018 10. LP ( 1) F 2 / 27. RY*( 2)Sb 1 0.88 1.52 0.033 10. LP ( 1) F 2 / 53. BD*( 1)Sb 1 - F 6 0.80 1.18 0.029 11. LP ( 2) F 2 / 53. BD*( 1)Sb 1 - F 6 5.69 0.37 0.043 12. LP ( 3) F 2 / 51. BD*( 1)Sb 1 - F 3 5.14 0.31 0.038 12. LP ( 3) F 2 / 52. BD*( 1)Sb 1 - F 5 5.14 0.31 0.038 13. LP ( 1) F 3 / 26. RY*( 1)Sb 1 0.66 1.52 0.028 13. LP ( 1) F 3 / 53. BD*( 1)Sb 1 - F 6 0.80 1.18 0.029 14. LP ( 2) F 3 / 53. BD*( 1)Sb 1 - F 6 5.69 0.37 0.043 15. LP ( 3) F 3 / 50. BD*( 1)Sb 1 - F 2 5.14 0.31 0.038 15. LP ( 3) F 3 / 52. BD*( 1)Sb 1 - F 5 5.14 0.31 0.038 20. LP ( 1) F 5 / 26. RY*( 1)Sb 1 0.66 1.52 0.028 20. LP ( 1) F 5 / 53. BD*( 1)Sb 1 - F 6 0.80 1.18 0.029 21. LP ( 2) F 5 / 53. BD*( 1)Sb 1 - F 6 5.69 0.37 0.043 22. LP ( 3) F 5 / 50. BD*( 1)Sb 1 - F 2 5.14 0.31 0.038 22. LP ( 3) F 5 / 51. BD*( 1)Sb 1 - F 3 5.14 0.31 0.038 23. LP ( 1) F 6 / 28. RY*( 3)Sb 1 0.95 1.53 0.034 23. LP ( 1) F 6 / 53. BD*( 1)Sb 1 - F 6 1.21 1.17 0.035 24. LP ( 2) F 6 / 51. BD*( 1)Sb 1 - F 3 3.98 0.30 0.033 24. LP ( 2) F 6 / 52. BD*( 1)Sb 1 - F 5 3.98 0.30 0.033 25. LP ( 3) F 6 / 50. BD*( 1)Sb 1 - F 2 5.31 0.30 0.038 25. LP ( 3) F 6 / 51. BD*( 1)Sb 1 - F 3 1.33 0.30 0.019 25. LP ( 3) F 6 / 52. BD*( 1)Sb 1 - F 5 1.33 0.30 0.019 50. BD*( 1)Sb 1 - F 2 / 27. RY*( 2)Sb 1 1.27 0.40 0.057 50. BD*( 1)Sb 1 - F 2 / 29. RY*( 4)Sb 1 0.91 10.24 0.246 50. BD*( 1)Sb 1 - F 2 / 30. RY*( 1) F 2 1.11 1.57 0.106 50. BD*( 1)Sb 1 - F 2 / 53. BD*( 1)Sb 1 - F 6 4.87 0.06 0.034 51. BD*( 1)Sb 1 - F 3 / 26. RY*( 1)Sb 1 0.95 0.40 0.050 51. BD*( 1)Sb 1 - F 3 / 29. RY*( 4)Sb 1 0.91 10.24 0.246 51. BD*( 1)Sb 1 - F 3 / 34. RY*( 1) F 3 1.11 1.57 0.106 51. BD*( 1)Sb 1 - F 3 / 53. BD*( 1)Sb 1 - F 6 4.87 0.06 0.034 52. BD*( 1)Sb 1 - F 5 / 26. RY*( 1)Sb 1 0.95 0.40 0.050 52. BD*( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 0.91 10.24 0.246 52. BD*( 1)Sb 1 - F 5 / 42. RY*( 1) F 5 1.11 1.57 0.106 52. BD*( 1)Sb 1 - F 5 / 53. BD*( 1)Sb 1 - F 6 4.87 0.06 0.034 53. BD*( 1)Sb 1 - F 6 / 28. RY*( 3)Sb 1 1.29 0.36 0.061 53. BD*( 1)Sb 1 - F 6 / 46. RY*( 1) F 6 0.78 1.57 0.099 from unit 1 to unit 2 1. BD ( 1)Sb 1 - F 2 / 38. RY*( 1) F 4 0.24 2.16 0.021 2. BD ( 1)Sb 1 - F 3 / 38. RY*( 1) F 4 0.24 2.16 0.021 3. BD ( 1)Sb 1 - F 5 / 38. RY*( 1) F 4 0.24 2.16 0.021 4. BD ( 1)Sb 1 - F 6 / 38. RY*( 1) F 4 0.13 2.14 0.015 11. LP ( 2) F 2 / 39. RY*( 2) F 4 0.07 1.27 0.008 14. LP ( 2) F 3 / 40. RY*( 3) F 4 0.05 1.27 0.007 21. LP ( 2) F 5 / 40. RY*( 3) F 4 0.05 1.27 0.007 50. BD*( 1)Sb 1 - F 2 / 38. RY*( 1) F 4 0.19 1.63 0.045 50. BD*( 1)Sb 1 - F 2 / 41. RY*( 4) F 4 0.06 1.17 0.021 51. BD*( 1)Sb 1 - F 3 / 38. RY*( 1) F 4 0.19 1.63 0.045 51. BD*( 1)Sb 1 - F 3 / 41. RY*( 4) F 4 0.06 1.17 0.021 52. BD*( 1)Sb 1 - F 5 / 38. RY*( 1) F 4 0.19 1.63 0.045 52. BD*( 1)Sb 1 - F 5 / 41. RY*( 4) F 4 0.06 1.17 0.021 53. BD*( 1)Sb 1 - F 6 / 38. RY*( 1) F 4 0.11 1.56 0.037 from unit 2 to unit 1 7. CR ( 1) F 4 / 28. RY*( 3)Sb 1 0.19 24.83 0.061 7. CR ( 1) F 4 / 50. BD*( 1)Sb 1 - F 2 0.73 24.40 0.127 7. CR ( 1) F 4 / 51. BD*( 1)Sb 1 - F 3 0.73 24.40 0.127 7. CR ( 1) F 4 / 52. BD*( 1)Sb 1 - F 5 0.73 24.40 0.127 7. CR ( 1) F 4 / 53. BD*( 1)Sb 1 - F 6 1.24 24.47 0.164 16. LP ( 1) F 4 / 28. RY*( 3)Sb 1 0.97 1.53 0.034 16. LP ( 1) F 4 / 50. BD*( 1)Sb 1 - F 2 4.38 1.10 0.066 16. LP ( 1) F 4 / 51. BD*( 1)Sb 1 - F 3 4.38 1.10 0.066 16. LP ( 1) F 4 / 52. BD*( 1)Sb 1 - F 5 4.38 1.10 0.066 16. LP ( 1) F 4 / 53. BD*( 1)Sb 1 - F 6 8.93 1.17 0.096 17. LP ( 2) F 4 / 35. RY*( 2) F 3 0.06 1.28 0.008 17. LP ( 2) F 4 / 43. RY*( 2) F 5 0.06 1.28 0.008 17. LP ( 2) F 4 / 51. BD*( 1)Sb 1 - F 3 3.98 0.30 0.033 17. LP ( 2) F 4 / 52. BD*( 1)Sb 1 - F 5 3.98 0.30 0.033 18. LP ( 3) F 4 / 31. RY*( 2) F 2 0.08 1.28 0.009 18. LP ( 3) F 4 / 50. BD*( 1)Sb 1 - F 2 5.31 0.30 0.038 18. LP ( 3) F 4 / 51. BD*( 1)Sb 1 - F 3 1.33 0.30 0.019 18. LP ( 3) F 4 / 52. BD*( 1)Sb 1 - F 5 1.33 0.30 0.019 19. LP ( 4) F 4 / 28. RY*( 3)Sb 1 0.17 0.84 0.012 19. LP ( 4) F 4 / 29. RY*( 4)Sb 1 2.21 10.65 0.151 19. LP ( 4) F 4 / 50. BD*( 1)Sb 1 - F 2 33.04 0.41 0.107 19. LP ( 4) F 4 / 51. BD*( 1)Sb 1 - F 3 33.04 0.41 0.107 19. LP ( 4) F 4 / 52. BD*( 1)Sb 1 - F 5 33.04 0.41 0.107 19. LP ( 4) F 4 / 53. BD*( 1)Sb 1 - F 6 24.24 0.47 0.100 within unit 2 19. LP ( 4) F 4 / 38. RY*( 1) F 4 0.54 2.04 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4Sb) 1. BD ( 1)Sb 1 - F 2 1.94272 -0.69397 53(g),51(g),52(g),50(g) 38(r) 2. BD ( 1)Sb 1 - F 3 1.94272 -0.69397 53(g),50(g),52(g),51(g) 38(r) 3. BD ( 1)Sb 1 - F 5 1.94272 -0.69397 53(g),50(g),51(g),52(g) 38(r) 4. BD ( 1)Sb 1 - F 6 1.91164 -0.67023 50(g),51(g),52(g),29(g) 53(g),38(r) 5. CR ( 1) F 2 2.00000 -24.57614 6. CR ( 1) F 3 2.00000 -24.57614 8. CR ( 1) F 5 2.00000 -24.57614 9. CR ( 1) F 6 2.00000 -24.56161 10. LP ( 1) F 2 1.99349 -1.27258 53(v),27(v) 11. LP ( 2) F 2 1.97785 -0.46917 53(v),39(r) 12. LP ( 3) F 2 1.96149 -0.47081 51(v),52(v) 13. LP ( 1) F 3 1.99349 -1.27258 53(v),26(v) 14. LP ( 2) F 3 1.97785 -0.46917 53(v),40(r) 15. LP ( 3) F 3 1.96149 -0.47081 50(v),52(v) 20. LP ( 1) F 5 1.99349 -1.27258 53(v),26(v) 21. LP ( 2) F 5 1.97785 -0.46917 53(v),40(r) 22. LP ( 3) F 5 1.96149 -0.47081 50(v),51(v) 23. LP ( 1) F 6 1.99135 -1.26180 53(g),28(v) 24. LP ( 2) F 6 1.96938 -0.45790 51(v),52(v) 25. LP ( 3) F 6 1.96938 -0.45790 50(v),51(v),52(v) 26. RY*( 1)Sb 1 0.00365 0.24458 27. RY*( 2)Sb 1 0.00365 0.24458 28. RY*( 3)Sb 1 0.00341 0.26750 29. RY*( 4)Sb 1 0.00000 10.08465 30. RY*( 1) F 2 0.00109 1.40546 31. RY*( 2) F 2 0.00026 0.81764 32. RY*( 3) F 2 0.00015 0.98888 33. RY*( 4) F 2 0.00002 0.80478 34. RY*( 1) F 3 0.00109 1.40546 35. RY*( 2) F 3 0.00026 0.81764 36. RY*( 3) F 3 0.00015 0.98888 37. RY*( 4) F 3 0.00002 0.80478 42. RY*( 1) F 5 0.00109 1.40546 43. RY*( 2) F 5 0.00026 0.81764 44. RY*( 3) F 5 0.00015 0.98888 45. RY*( 4) F 5 0.00002 0.80478 46. RY*( 1) F 6 0.00093 1.47375 47. RY*( 2) F 6 0.00018 0.80523 48. RY*( 3) F 6 0.00018 0.80523 49. RY*( 4) F 6 0.00015 1.00048 50. BD*( 1)Sb 1 - F 2 0.24616 -0.15964 51(g),52(g),53(g),27(g) 30(g),29(g),38(r),41(r) 51. BD*( 1)Sb 1 - F 3 0.24616 -0.15964 50(g),52(g),53(g),34(g) 26(g),29(g),38(r),41(r) 52. BD*( 1)Sb 1 - F 5 0.24616 -0.15964 50(g),51(g),53(g),42(g) 26(g),29(g),38(r),41(r) 53. BD*( 1)Sb 1 - F 6 0.19583 -0.09509 50(g),51(g),52(g),28(g) 46(g),38(r) ------------------------------- Total Lewis 85.46842 ( 98.8995%) Valence non-Lewis 0.93431 ( 1.0811%) Rydberg non-Lewis 0.01673 ( 0.0194%) ------------------------------- Total unit 1 86.41946 (100.0000%) Charge unit 1 0.58054 Molecular unit 2 (F) 7. CR ( 1) F 4 2.00000 -24.56161 53(r),50(r),51(r),52(r) 28(r) 16. LP ( 1) F 4 1.99135 -1.26183 53(r),50(r),51(r),52(r) 28(r) 17. LP ( 2) F 4 1.96938 -0.45790 51(r),52(r),35(r),43(r) 18. LP ( 3) F 4 1.96938 -0.45790 50(r),51(r),52(r),31(r) 19. LP ( 4) F 4 1.64904 -0.56949 50(r),51(r),52(r),53(r) 29(r),38(g),28(r) 38. RY*( 1) F 4 0.00088 1.46893 39. RY*( 2) F 4 0.00018 0.80523 40. RY*( 3) F 4 0.00018 0.80523 41. RY*( 4) F 4 0.00015 1.00579 ------------------------------- Total Lewis 9.57915 ( 99.9855%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00139 ( 0.0145%) ------------------------------- Total unit 2 9.58054 (100.0000%) Charge unit 2 -0.58054 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2243. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.030094348 -0.017374980 0.000000000 3 9 -0.030094348 -0.017374980 0.000000000 4 9 0.000000000 0.000000000 -0.030460454 5 9 0.000000000 0.034749960 0.000000000 6 9 0.000000000 0.000000000 0.030460454 ------------------------------------------------------------------- Cartesian Forces: Max 0.034749960 RMS 0.017445722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034749960 RMS 0.015433388 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 --- 0.06422 0.07791 0.09519 0.10846 0.12615 Eigenvalues --- 0.18043 0.18573 0.18573 0.18573 0.18573 Eigenvalues --- 0.18573 0.25000 RFO step: Lambda=-2.58877088D-02 EMin= 6.42250000D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 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 5.26D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76055 -0.03475 0.00000 -0.14085 -0.14085 3.61971 R2 3.76055 -0.03475 0.00000 -0.14085 -0.14085 3.61971 R3 3.76056 -0.03046 0.00000 -0.12346 -0.12346 3.63709 R4 3.76055 -0.03475 0.00000 -0.14085 -0.14085 3.61971 R5 3.76056 -0.03046 0.00000 -0.12346 -0.12346 3.63709 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 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 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 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 0.034750 0.000450 NO RMS Force 0.015433 0.000300 NO Maximum Displacement 0.140848 0.001800 NO RMS Displacement 0.062554 0.001200 NO Predicted change in Energy=-1.384682D-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 -1.658843 0.957733 0.000000 3 9 0 1.658843 0.957733 0.000000 4 9 0 0.000000 0.000000 1.924667 5 9 0 0.000000 -1.915466 0.000000 6 9 0 0.000000 0.000000 -1.924667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.915466 0.000000 3 F 1.915466 3.317685 0.000000 4 F 1.924667 2.715392 2.715392 0.000000 5 F 1.915466 3.317685 3.317685 2.715392 0.000000 6 F 1.924667 2.715392 2.715392 3.849334 2.715392 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 1.915466 0.000000 3 9 0 1.658843 -0.957733 0.000000 4 9 0 0.000000 0.000000 1.924667 5 9 0 -1.658843 -0.957733 0.000000 6 9 0 0.000000 0.000000 -1.924667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4167388 2.0601543 2.0601543 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 206.6470698961 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2258. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 8.64D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mtc3018\Desktop\Molecular modelling 2\1styearlab\PCretu_sbf5.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 (E') (E') (A1') (A2") (A1') (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) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 8.00D-02 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 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=1932774. 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) = -504.720056113 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0125 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2258. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.007299963 -0.004214635 0.000000000 3 9 -0.007299963 -0.004214635 0.000000000 4 9 0.000000000 0.000000000 -0.007082192 5 9 0.000000000 0.008429271 0.000000000 6 9 0.000000000 0.000000000 0.007082192 ------------------------------------------------------------------- Cartesian Forces: Max 0.008429271 RMS 0.004173146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008429271 RMS 0.003691781 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.43D-02 DEPred=-1.38D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06423 0.07791 0.09519 0.10846 0.12615 Eigenvalues --- 0.18043 0.18519 0.18573 0.18573 0.18573 Eigenvalues --- 0.18826 0.25000 RFO step: Lambda=-1.04759721D-06 EMin= 6.42250000D-02 Quartic linear search produced a step of 0.25111. Iteration 1 RMS(Cart)= 0.01571920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.68D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61971 -0.00843 -0.03537 -0.00081 -0.03617 3.58353 R2 3.61971 -0.00843 -0.03537 -0.00081 -0.03617 3.58353 R3 3.63709 -0.00708 -0.03100 0.00136 -0.02964 3.60745 R4 3.61971 -0.00843 -0.03537 -0.00081 -0.03617 3.58353 R5 3.63709 -0.00708 -0.03100 0.00136 -0.02964 3.60745 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 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 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 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 0.008429 0.000450 NO RMS Force 0.003692 0.000300 NO Maximum Displacement 0.036174 0.001800 NO RMS Displacement 0.015719 0.001200 NO Predicted change in Energy=-8.014550D-04 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 -1.642265 0.948162 0.000000 3 9 0 1.642265 0.948162 0.000000 4 9 0 0.000000 0.000000 1.908980 5 9 0 0.000000 -1.896324 0.000000 6 9 0 0.000000 0.000000 -1.908980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.896324 0.000000 3 F 1.896324 3.284530 0.000000 4 F 1.908980 2.690771 2.690771 0.000000 5 F 1.896324 3.284530 3.284530 2.690771 0.000000 6 F 1.908980 2.690771 2.690771 3.817960 2.690771 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 1.896324 0.000000 3 9 0 1.642265 -0.948162 0.000000 4 9 0 0.000000 0.000000 1.908980 5 9 0 -1.642265 -0.948162 0.000000 6 9 0 0.000000 0.000000 -1.908980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4657766 2.0974711 2.0974711 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.5762684963 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 8.48D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mtc3018\Desktop\Molecular modelling 2\1styearlab\PCretu_sbf5.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') (E') (E') (A2") (A1') (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) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 8.00D-02 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 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=1932774. 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) = -504.720729055 A.U. after 11 cycles NFock= 11 Conv=0.85D-09 -V/T= 2.0122 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000123596 0.000071358 0.000000000 3 9 0.000123596 0.000071358 0.000000000 4 9 0.000000000 0.000000000 -0.000099548 5 9 0.000000000 -0.000142716 0.000000000 6 9 0.000000000 0.000000000 0.000099548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142716 RMS 0.000067050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142716 RMS 0.000059316 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 Update second derivatives using D2CorX and points 1 2 3 DE= -6.73D-04 DEPred=-8.01D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 7.54D-02 DXNew= 8.4853D-01 2.2616D-01 Trust test= 8.40D-01 RLast= 7.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06422 0.07791 0.09519 0.10846 0.12615 Eigenvalues --- 0.18043 0.18573 0.18573 0.18573 0.18577 Eigenvalues --- 0.23654 0.25000 RFO step: Lambda=-3.47636355D-07 EMin= 6.42250000D-02 Quartic linear search produced a step of -0.00681. Iteration 1 RMS(Cart)= 0.00030440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.84D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58353 0.00014 0.00025 0.00044 0.00068 3.58422 R2 3.58353 0.00014 0.00025 0.00044 0.00068 3.58422 R3 3.60745 -0.00010 0.00020 -0.00081 -0.00060 3.60685 R4 3.58353 0.00014 0.00025 0.00044 0.00068 3.58422 R5 3.60745 -0.00010 0.00020 -0.00081 -0.00060 3.60685 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 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 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 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 0.000143 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-2.079087D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8963 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.8963 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.909 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.8963 -DE/DX = 0.0001 ! ! R5 R(1,6) 1.909 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -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) 120.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -90.0 -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(3,1,6,5) 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 -1.642265 0.948162 0.000000 3 9 0 1.642265 0.948162 0.000000 4 9 0 0.000000 0.000000 1.908980 5 9 0 0.000000 -1.896324 0.000000 6 9 0 0.000000 0.000000 -1.908980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.896324 0.000000 3 F 1.896324 3.284530 0.000000 4 F 1.908980 2.690771 2.690771 0.000000 5 F 1.896324 3.284530 3.284530 2.690771 0.000000 6 F 1.908980 2.690771 2.690771 3.817960 2.690771 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 1.896324 0.000000 3 9 0 1.642265 -0.948162 0.000000 4 9 0 0.000000 0.000000 1.908980 5 9 0 -1.642265 -0.948162 0.000000 6 9 0 0.000000 0.000000 -1.908980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4657766 2.0974711 2.0974711 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A2") (A1') (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") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.77133 -24.77133 -24.77133 -24.75241 -24.75241 Alpha occ. eigenvalues -- -1.27228 -1.24435 -1.24435 -1.23152 -1.21297 Alpha occ. eigenvalues -- -0.68442 -0.56404 -0.56404 -0.56234 -0.49679 Alpha occ. eigenvalues -- -0.49679 -0.48982 -0.48982 -0.48226 -0.47721 Alpha occ. eigenvalues -- -0.47418 -0.46451 -0.46451 -0.45335 -0.45335 Alpha virt. eigenvalues -- -0.21072 -0.05485 -0.05485 0.01025 0.25804 Alpha virt. eigenvalues -- 0.25804 0.28059 0.59177 0.59177 0.73408 Alpha virt. eigenvalues -- 0.73408 0.75564 0.77791 0.82689 0.83605 Alpha virt. eigenvalues -- 0.83605 0.87961 0.92558 0.92558 0.95890 Alpha virt. eigenvalues -- 0.95890 1.08808 1.31651 1.60572 1.60572 Alpha virt. eigenvalues -- 1.73821 1.83394 10.25255 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -24.77133 -24.77133 -24.77133 -24.75241 -24.75241 1 1 Sb 1S 0.00016 0.00000 0.00000 0.00000 0.00011 2 2S 0.00105 0.00000 0.00000 0.00000 0.00074 3 3PX 0.00000 0.00000 0.00038 0.00000 0.00000 4 3PY 0.00000 0.00038 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00063 0.00000 6 4PX 0.00000 0.00000 0.00050 0.00000 0.00000 7 4PY 0.00000 0.00050 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00070 0.00000 9 2 F 1S 0.57682 0.81574 0.00000 0.00000 0.00004 10 2S 0.00263 0.00367 0.00000 0.00000 0.00009 11 3S -0.00122 -0.00166 0.00000 0.00000 -0.00023 12 4PX 0.00000 0.00000 0.00006 0.00000 0.00000 13 4PY -0.00060 -0.00079 0.00000 0.00000 -0.00001 14 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 15 5PX 0.00000 0.00000 -0.00021 0.00000 0.00000 16 5PY 0.00053 0.00057 0.00000 0.00000 0.00012 17 5PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 18 3 F 1S 0.57682 -0.40787 0.70645 0.00000 0.00004 19 2S 0.00263 -0.00183 0.00317 0.00000 0.00009 20 3S -0.00122 0.00083 -0.00144 0.00000 -0.00023 21 4PX -0.00052 0.00037 -0.00058 0.00000 -0.00001 22 4PY 0.00030 -0.00015 0.00037 0.00000 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 24 5PX 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-0.00014 0.00000 45 6 F 1S -0.00005 0.00000 0.00000 -0.70645 0.70645 46 2S 0.00012 0.00000 0.00000 -0.00332 0.00310 47 3S -0.00031 0.00000 0.00000 0.00176 -0.00125 48 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 -0.00068 0.00068 51 5PX 0.00000 0.00000 -0.00009 0.00000 0.00000 52 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 53 5PZ -0.00014 0.00000 0.00000 0.00064 -0.00047 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -1.27228 -1.24435 -1.24435 -1.23152 -1.21297 1 1 Sb 1S 0.07551 0.00000 0.00000 0.00000 0.01146 2 2S 0.12340 0.00000 0.00000 0.00000 0.02093 3 3PX 0.00000 0.00000 0.07850 0.00000 0.00000 4 3PY 0.00000 0.07850 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.09573 0.00000 6 4PX 0.00000 0.00000 0.00163 0.00000 0.00000 7 4PY 0.00000 0.00163 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00404 0.00000 9 2 F 1S -0.11733 -0.20242 0.00000 0.00000 0.07640 10 2S 0.25495 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0.00000 0.00000 38 3S -0.15983 -0.07037 0.12189 0.00000 0.00000 39 4PX 0.17565 0.27489 -0.29769 0.00000 0.00000 40 4PY 0.10141 -0.01973 -0.27489 0.00000 0.00000 41 4PZ 0.00000 0.00000 0.00000 -0.18079 -0.42748 42 5PX 0.07144 0.11721 -0.11763 0.00000 0.00000 43 5PY 0.04125 -0.01770 -0.11721 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 -0.08213 -0.22756 45 6 F 1S 0.04812 0.00000 0.00000 0.04560 0.00000 46 2S -0.10312 0.00000 0.00000 -0.10766 0.00000 47 3S -0.16022 0.00000 0.00000 -0.13113 0.00000 48 4PX 0.00000 0.00000 0.14858 0.00000 -0.28399 49 4PY 0.00000 -0.14858 0.00000 0.00000 0.00000 50 4PZ 0.18034 0.00000 0.00000 0.38695 0.00000 51 5PX 0.00000 0.00000 0.06621 0.00000 -0.16107 52 5PY 0.00000 -0.06621 0.00000 0.00000 0.00000 53 5PZ 0.06847 0.00000 0.00000 0.15161 0.00000 16 17 18 19 20 (E")--O (E')--O (E')--O (A2')--O (A1')--O Eigenvalues -- -0.49679 -0.48982 -0.48982 -0.48226 -0.47721 1 1 Sb 1S 0.00000 0.00000 0.00000 0.00000 -0.01133 2 2S 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 45 6 F 1S 0.00000 0.00000 0.00000 0.00000 -0.01891 46 2S 0.00000 0.00000 0.00000 0.00000 0.05451 47 3S 0.00000 0.00000 0.00000 0.00000 0.02307 48 4PX 0.00000 0.00000 0.06059 0.00000 0.00000 49 4PY -0.28399 0.06059 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 -0.41638 51 5PX 0.00000 0.00000 0.01926 0.00000 0.00000 52 5PY -0.16107 0.01926 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.21951 21 22 23 24 25 (A2")--O (E')--O (E')--O (E")--O (E")--O Eigenvalues -- -0.47418 -0.46451 -0.46451 -0.45335 -0.45335 1 1 Sb 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 -0.00464 0.00000 0.00000 4 3PY 0.00000 -0.00464 0.00000 0.00000 0.00000 5 3PZ -0.05721 0.00000 0.00000 0.00000 0.00000 6 4PX 0.00000 0.00000 0.06491 0.00000 0.00000 7 4PY 0.00000 0.06491 0.00000 0.00000 0.00000 8 4PZ 0.11453 0.00000 0.00000 0.00000 0.00000 9 2 F 1S 0.00000 -0.00161 0.00000 0.00000 0.00000 10 2S 0.00000 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1.00779 29 3S 0.96715 30 4PX 1.38685 31 4PY 1.38685 32 4PZ 1.13628 33 5PX 0.56556 34 5PY 0.56556 35 5PZ 0.45492 36 5 F 1S 1.99942 37 2S 1.00932 38 3S 0.96865 39 4PX 1.19287 40 4PY 1.31195 41 4PZ 1.40170 42 5PX 0.48294 43 5PY 0.53687 44 5PZ 0.55867 45 6 F 1S 1.99942 46 2S 1.00779 47 3S 0.96715 48 4PX 1.38685 49 4PY 1.38685 50 4PZ 1.13628 51 5PX 0.56556 52 5PY 0.56556 53 5PZ 0.45492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 1.827397 0.167591 0.167591 0.170931 0.167591 0.170931 2 F 0.167591 9.332012 -0.002246 -0.016360 -0.002246 -0.016360 3 F 0.167591 -0.002246 9.332012 -0.016360 -0.002246 -0.016360 4 F 0.170931 -0.016360 -0.016360 9.348267 -0.016360 0.000279 5 F 0.167591 -0.002246 -0.002246 -0.016360 9.332012 -0.016360 6 F 0.170931 -0.016360 -0.016360 0.000279 -0.016360 9.348267 Mulliken charges: 1 1 Sb 2.327970 2 F -0.462392 3 F -0.462392 4 F -0.470397 5 F -0.462392 6 F -0.470397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 2.327970 2 F -0.462392 3 F -0.462392 4 F -0.470397 5 F -0.462392 6 F -0.470397 Electronic spatial extent (au): = 686.7847 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= -45.8502 YY= -45.8502 ZZ= -50.6204 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5900 YY= 1.5900 ZZ= -3.1801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -10.2985 ZZZ= 0.0000 XYY= 0.0000 XXY= 10.2985 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.5107 YYYY= -224.5107 ZZZZ= -308.5955 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.8369 XXZZ= -76.6000 YYZZ= -76.6000 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.085762684963D+02 E-N=-1.618760136953D+03 KE= 4.986188759936D+02 Symmetry A1 KE= 2.738173392400D+02 Symmetry A2 KE= 1.258619981659D+01 Symmetry B1 KE= 1.060820721226D+02 Symmetry B2 KE= 1.061332648144D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -24.771327 37.175868 2 (E')--O -24.771327 37.176228 3 (E')--O -24.771327 37.176228 4 (A2")--O -24.752414 37.175346 5 (A1')--O -24.752409 37.176619 6 (A1')--O -1.272280 3.414523 7 (E')--O -1.244350 3.819749 8 (E')--O -1.244350 3.819749 9 (A2")--O -1.231516 3.768308 10 (A1')--O -1.212968 3.992326 11 (A1')--O -0.684417 2.015440 12 (E')--O -0.564041 2.580281 13 (E')--O -0.564041 2.580281 14 (A2")--O -0.562336 2.593412 15 (E")--O -0.496791 2.950684 16 (E")--O -0.496791 2.950684 17 (E')--O -0.489819 3.086240 18 (E')--O -0.489819 3.086240 19 (A2')--O -0.482258 3.177703 20 (A1')--O -0.477207 3.270560 21 (A2")--O -0.474177 3.236467 22 (E')--O -0.464510 3.200836 23 (E')--O -0.464510 3.200836 24 (E")--O -0.453350 3.342416 25 (E")--O -0.453350 3.342416 26 (A1')--V -0.210718 2.888981 27 (E')--V -0.054852 1.891513 28 (E')--V -0.054852 1.891513 29 (A2")--V 0.010255 2.044239 30 (E')--V 0.258043 1.191732 31 (E')--V 0.258043 1.191732 32 (A2")--V 0.280594 1.460349 33 (E")--V 0.591765 3.434070 34 (E")--V 0.591765 3.434070 35 (E')--V 0.734083 3.480997 36 (E')--V 0.734083 3.480997 37 (A2')--V 0.755636 3.493982 38 (A1')--V 0.777909 3.369868 39 (A2")--V 0.826895 3.198934 40 (E')--V 0.836054 3.359882 41 (E')--V 0.836054 3.359882 42 (A1')--V 0.879605 3.682634 43 (E")--V 0.925583 3.585190 44 (E")--V 0.925583 3.585190 45 (E')--V 0.958896 3.525942 46 (E')--V 0.958896 3.525942 47 (A2")--V 1.088080 3.527704 48 (A1')--V 1.316505 5.107908 49 (E')--V 1.605717 5.039647 50 (E')--V 1.605717 5.039647 51 (A1')--V 1.738208 5.262039 52 (A2")--V 1.833937 5.266422 53 (A1')--V 10.252552 2.345442 Total kinetic energy from orbitals= 4.986188759936D+02 ******************************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: Title Card Required Storage needed: 8693 in NPA, 11440 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Sb 1 S Val( 5S) 0.88729 -0.45649 2 Sb 1 S Ryd( 6S) 0.00002 10.00065 3 Sb 1 px Val( 5p) 0.35550 -0.14799 4 Sb 1 px Ryd( 6p) 0.00480 0.27989 5 Sb 1 py Val( 5p) 0.35550 -0.14799 6 Sb 1 py Ryd( 6p) 0.00480 0.27989 7 Sb 1 pz Val( 5p) 0.34681 -0.09813 8 Sb 1 pz Ryd( 6p) 0.00491 0.32294 9 F 2 S Cor( 1S) 2.00000 -24.56859 10 F 2 S Val( 2S) 1.95976 -1.38290 11 F 2 S Ryd( 3S) 0.00085 1.53602 12 F 2 px Val( 2p) 1.95870 -0.48210 13 F 2 px Ryd( 3p) 0.00006 0.80544 14 F 2 py Val( 2p) 1.70880 -0.50001 15 F 2 py Ryd( 3p) 0.00040 0.91005 16 F 2 pz Val( 2p) 1.97657 -0.48012 17 F 2 pz Ryd( 3p) 0.00049 0.81797 18 F 3 S Cor( 1S) 2.00000 -24.56859 19 F 3 S Val( 2S) 1.95976 -1.38290 20 F 3 S Ryd( 3S) 0.00085 1.53602 21 F 3 px Val( 2p) 1.77128 -0.49553 22 F 3 px Ryd( 3p) 0.00031 0.88390 23 F 3 py Val( 2p) 1.89623 -0.48658 24 F 3 py Ryd( 3p) 0.00015 0.83160 25 F 3 pz Val( 2p) 1.97657 -0.48012 26 F 3 pz Ryd( 3p) 0.00049 0.81797 27 F 4 S Cor( 1S) 2.00000 -24.55128 28 F 4 S Val( 2S) 1.96004 -1.36379 29 F 4 S Ryd( 3S) 0.00071 1.59099 30 F 4 px Val( 2p) 1.96850 -0.46424 31 F 4 px Ryd( 3p) 0.00035 0.80661 32 F 4 py Val( 2p) 1.96850 -0.46424 33 F 4 py Ryd( 3p) 0.00035 0.80661 34 F 4 pz Val( 2p) 1.71305 -0.48253 35 F 4 pz Ryd( 3p) 0.00023 0.93101 36 F 5 S Cor( 1S) 2.00000 -24.56859 37 F 5 S Val( 2S) 1.95976 -1.38290 38 F 5 S Ryd( 3S) 0.00085 1.53602 39 F 5 px Val( 2p) 1.77128 -0.49553 40 F 5 px Ryd( 3p) 0.00031 0.88390 41 F 5 py Val( 2p) 1.89623 -0.48658 42 F 5 py Ryd( 3p) 0.00015 0.83160 43 F 5 pz Val( 2p) 1.97657 -0.48012 44 F 5 pz Ryd( 3p) 0.00049 0.81797 45 F 6 S Cor( 1S) 2.00000 -24.55128 46 F 6 S Val( 2S) 1.96004 -1.36379 47 F 6 S Ryd( 3S) 0.00071 1.59099 48 F 6 px Val( 2p) 1.96850 -0.46424 49 F 6 px Ryd( 3p) 0.00035 0.80661 50 F 6 py Val( 2p) 1.96850 -0.46424 51 F 6 py Ryd( 3p) 0.00035 0.80661 52 F 6 pz Val( 2p) 1.71305 -0.48253 53 F 6 pz Ryd( 3p) 0.00023 0.93101 [ 46 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sb 1 3.04038 46.00000 1.94509 0.01453 47.95962 F 2 -0.60563 2.00000 7.60384 0.00180 9.60563 F 3 -0.60563 2.00000 7.60384 0.00180 9.60563 F 4 -0.61174 2.00000 7.61010 0.00164 9.61174 F 5 -0.60563 2.00000 7.60384 0.00180 9.60563 F 6 -0.61174 2.00000 7.61010 0.00164 9.61174 ======================================================================= * Total * 0.00000 55.99999 39.97680 0.02321 96.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 9.99999 ( 99.9999% of 10) Valence 39.97680 ( 99.9420% of 40) Natural Minimal Basis 95.97679 ( 99.9758% of 96) Natural Rydberg Basis 0.02321 ( 0.0242% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sb 1 [core]5S( 0.89)5p( 1.06)6p( 0.01) F 2 [core]2S( 1.96)2p( 5.64) F 3 [core]2S( 1.96)2p( 5.64) F 4 [core]2S( 1.96)2p( 5.65) F 5 [core]2S( 1.96)2p( 5.64) F 6 [core]2S( 1.96)2p( 5.65) 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 95.13375 0.86625 5 4 0 16 1 4 0.54 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. 2(2) 1.90 95.06861 0.93139 5 4 0 16 1 4 0.56 3(3) 1.90 95.13375 0.86625 5 4 0 16 1 4 0.54 4(1) 1.80 95.13375 0.86625 5 4 0 16 1 4 0.54 5(2) 1.80 95.06861 0.93139 5 4 0 16 1 4 0.56 6(3) 1.80 95.13375 0.86625 5 4 0 16 1 4 0.54 7(1) 1.70 95.13375 0.86625 5 4 0 16 1 4 0.54 8(2) 1.70 95.06861 0.93139 5 4 0 16 1 4 0.56 9(3) 1.70 95.13375 0.86625 5 4 0 16 1 4 0.54 10(1) 1.60 94.03181 1.96819 5 0 0 20 0 4 0.56 11(2) 1.60 94.03181 1.96819 5 0 0 20 0 4 0.56 12(1) 1.50 94.03181 1.96819 5 0 0 20 0 4 0.56 13(2) 1.50 94.03181 1.96819 5 0 0 20 0 4 0.56 14(1) 1.90 95.13375 0.86625 5 4 0 16 1 4 0.54 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 46.00000 Core 9.99999 (100.000% of 10) Valence Lewis 39.13376 ( 97.834% of 40) ================== ============================ Total Lewis 95.13375 ( 99.098% of 96) ----------------------------------------------------- Valence non-Lewis 0.83897 ( 0.874% of 96) Rydberg non-Lewis 0.02728 ( 0.028% of 96) ================== ============================ Total non-Lewis 0.86625 ( 0.902% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95901) BD ( 1)Sb 1 - F 2 ( 16.36%) 0.4044*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 0.0000 0.0000 -0.8150 0.0496 0.2230 -0.0149 ( 83.64%) 0.9146* F 2 s( 10.71%)p 8.33( 89.29%) 0.0000 -0.3273 -0.0031 0.0000 0.0000 0.9449 0.0007 0.0000 0.0000 2. (1.95901) BD ( 1)Sb 1 - F 3 ( 16.36%) 0.4044*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 -0.7058 0.0430 0.4075 -0.0248 0.2230 -0.0149 ( 83.64%) 0.9146* F 3 s( 10.71%)p 8.33( 89.29%) 0.0000 -0.3273 -0.0031 0.8183 0.0006 -0.4725 -0.0004 0.0000 0.0000 3. (1.92993) BD ( 1)Sb 1 - F 4 ( 14.20%) 0.3769*Sb 1 s( 14.98%)p 5.67( 85.02%) -0.3871 0.0047 0.0000 0.0000 0.0000 0.0000 -0.9200 0.0614 ( 85.80%) 0.9263* F 4 s( 10.27%)p 8.74( 89.73%) 0.0000 -0.3204 -0.0027 0.0000 0.0000 0.0000 0.0000 0.9473 0.0007 4. (1.95901) BD ( 1)Sb 1 - F 5 ( 16.36%) 0.4044*Sb 1 s( 28.34%)p 2.53( 71.66%) 0.5323 0.0024 -0.7058 0.0430 -0.4075 0.0248 -0.2230 0.0149 ( 83.64%) 0.9146* F 5 s( 10.71%)p 8.33( 89.29%) 0.0000 0.3273 0.0031 0.8183 0.0006 0.4725 0.0004 0.0000 0.0000 5. (2.00000) 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 6. (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 7. (2.00000) 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 8. (2.00000) 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 9. (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 10. (1.99396) LP ( 1) F 2 s( 89.29%)p 0.12( 10.71%) 0.0000 0.9449 0.0003 0.0000 0.0000 0.3273 -0.0005 0.0000 0.0000 11. (1.97658) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 12. (1.95870) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 13. (1.99396) LP ( 1) F 3 s( 89.29%)p 0.12( 10.71%) 0.0000 0.9449 0.0003 0.2835 -0.0004 -0.1637 0.0003 0.0000 0.0000 14. (1.97658) LP ( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 15. (1.95870) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.0005 0.8660 0.0008 0.0000 0.0000 16. (1.99195) LP ( 1) F 4 s( 89.73%)p 0.11( 10.27%) 0.0000 0.9473 0.0004 0.0000 0.0000 0.0000 0.0000 0.3204 -0.0001 17. (1.96850) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 18. (1.96850) LP ( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 19. (1.99396) LP ( 1) F 5 s( 89.29%)p 0.12( 10.71%) 0.0000 0.9449 0.0003 -0.2835 0.0004 -0.1637 0.0003 0.0000 0.0000 20. (1.97658) LP ( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 21. (1.95870) LP ( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 -0.0005 0.8660 0.0008 0.0000 0.0000 22. (1.99195) LP ( 1) F 6 s( 89.73%)p 0.11( 10.27%) 0.0000 0.9473 0.0004 0.0000 0.0000 0.0000 0.0000 -0.3204 0.0001 23. (1.96850) LP ( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 24. (1.96850) LP ( 3) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 25. (1.68116) LP ( 4) F 6 s( 10.27%)p 8.74( 89.73%) 0.0000 0.3204 -0.0013 0.0000 0.0000 0.0000 0.0000 0.9473 0.0026 26. (0.00645) RY*( 1)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0608 0.9982 0.0000 0.0000 0.0000 0.0000 27. (0.00645) RY*( 2)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0608 0.9982 0.0000 0.0000 28. (0.00565) RY*( 3)Sb 1 s( 0.03%)p99.99( 99.97%) 0.0000 0.0178 0.0000 0.0000 0.0000 0.0000 0.0667 0.9976 29. (0.00003) RY*( 4)Sb 1 s( 99.96%)p 0.00( 0.04%) 30. (0.00119) RY*( 1) F 2 s( 71.38%)p 0.40( 28.62%) 0.0000 -0.0007 0.8449 0.0000 0.0000 0.0021 0.5350 0.0000 0.0000 31. (0.00048) RY*( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 1.0000 32. (0.00007) RY*( 3) F 2 s( 28.62%)p 2.49( 71.38%) 33. (0.00006) RY*( 4) F 2 s( 0.00%)p 1.00(100.00%) 34. (0.00119) RY*( 1) F 3 s( 71.38%)p 0.40( 28.62%) 0.0000 -0.0007 0.8449 0.0018 0.4633 -0.0010 -0.2675 0.0000 0.0000 35. (0.00048) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 1.0000 36. (0.00006) RY*( 3) F 3 s( 5.51%)p17.15( 94.49%) 37. (0.00007) RY*( 4) F 3 s( 23.11%)p 3.33( 76.89%) 38. (0.00093) RY*( 1) F 4 s( 78.75%)p 0.27( 21.25%) 0.0000 -0.0009 0.8874 0.0000 0.0000 0.0000 0.0000 0.0019 0.4610 39. (0.00035) RY*( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 40. (0.00035) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 41. (0.00003) RY*( 4) F 4 s( 21.25%)p 3.71( 78.75%) 42. (0.00119) RY*( 1) F 5 s( 71.38%)p 0.40( 28.62%) 0.0000 -0.0007 0.8449 -0.0018 -0.4633 -0.0010 -0.2675 0.0000 0.0000 43. (0.00048) RY*( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 1.0000 44. (0.00006) RY*( 3) F 5 s( 5.51%)p17.15( 94.49%) 45. (0.00007) RY*( 4) F 5 s( 23.11%)p 3.33( 76.89%) 46. (0.00090) RY*( 1) F 6 s( 78.56%)p 0.27( 21.44%) 0.0000 0.0005 0.8864 0.0000 0.0000 0.0000 0.0000 0.0023 -0.4630 47. (0.00035) RY*( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 48. (0.00035) RY*( 3) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 49. (0.00003) RY*( 4) F 6 s( 21.44%)p 3.67( 78.56%) 50. (0.22021) BD*( 1)Sb 1 - F 2 ( 83.64%) 0.9146*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 0.0000 0.0000 -0.8150 0.0496 0.2230 -0.0149 ( 16.36%) -0.4044* F 2 s( 10.71%)p 8.33( 89.29%) 0.0000 -0.3273 -0.0031 0.0000 0.0000 0.9449 0.0007 0.0000 0.0000 51. (0.22021) BD*( 1)Sb 1 - F 3 ( 83.64%) 0.9146*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 -0.7058 0.0430 0.4075 -0.0248 0.2230 -0.0149 ( 16.36%) -0.4044* F 3 s( 10.71%)p 8.33( 89.29%) 0.0000 -0.3273 -0.0031 0.8183 0.0006 -0.4725 -0.0004 0.0000 0.0000 52. (0.17835) BD*( 1)Sb 1 - F 4 ( 85.80%) 0.9263*Sb 1 s( 14.98%)p 5.67( 85.02%) -0.3871 0.0047 0.0000 0.0000 0.0000 0.0000 -0.9200 0.0614 ( 14.20%) -0.3769* F 4 s( 10.27%)p 8.74( 89.73%) 0.0000 -0.3204 -0.0027 0.0000 0.0000 0.0000 0.0000 0.9473 0.0007 53. (0.22021) BD*( 1)Sb 1 - F 5 ( 83.64%) 0.9146*Sb 1 s( 28.34%)p 2.53( 71.66%) 0.5323 0.0024 -0.7058 0.0430 -0.4075 0.0248 -0.2230 0.0149 ( 16.36%) -0.4044* F 5 s( 10.71%)p 8.33( 89.29%) 0.0000 0.3273 0.0031 0.8183 0.0006 0.4725 0.0004 0.0000 0.0000 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 90.0 105.2 90.0 15.2 -- -- -- 2. BD ( 1)Sb 1 - F 3 90.0 330.0 105.2 330.0 15.2 -- -- -- 4. BD ( 1)Sb 1 - F 5 90.0 210.0 105.2 210.0 15.2 -- -- -- 11. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 17. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 20. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 23. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 3) F 6 -- -- 90.0 90.0 -- -- -- -- 25. LP ( 4) F 6 -- -- 0.0 0.0 -- -- -- -- 50. BD*( 1)Sb 1 - F 2 90.0 90.0 105.2 90.0 15.2 -- -- -- 51. BD*( 1)Sb 1 - F 3 90.0 330.0 105.2 330.0 15.2 -- -- -- 53. BD*( 1)Sb 1 - F 5 90.0 210.0 105.2 210.0 15.2 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 1. BD ( 1)Sb 1 - F 2 / 50. BD*( 1)Sb 1 - F 2 0.82 0.67 0.022 1. BD ( 1)Sb 1 - F 2 / 51. BD*( 1)Sb 1 - F 3 2.52 0.67 0.038 1. BD ( 1)Sb 1 - F 2 / 52. BD*( 1)Sb 1 - F 4 10.15 0.73 0.080 1. BD ( 1)Sb 1 - F 2 / 53. BD*( 1)Sb 1 - F 5 2.52 0.67 0.038 2. BD ( 1)Sb 1 - F 3 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 2. BD ( 1)Sb 1 - F 3 / 50. BD*( 1)Sb 1 - F 2 2.52 0.67 0.038 2. BD ( 1)Sb 1 - F 3 / 51. BD*( 1)Sb 1 - F 3 0.82 0.67 0.022 2. BD ( 1)Sb 1 - F 3 / 52. BD*( 1)Sb 1 - F 4 10.15 0.73 0.080 2. BD ( 1)Sb 1 - F 3 / 53. BD*( 1)Sb 1 - F 5 2.52 0.67 0.038 3. BD ( 1)Sb 1 - F 4 / 28. RY*( 3)Sb 1 0.71 1.04 0.025 3. BD ( 1)Sb 1 - F 4 / 29. RY*( 4)Sb 1 2.21 10.72 0.140 3. BD ( 1)Sb 1 - F 4 / 50. BD*( 1)Sb 1 - F 2 5.46 0.63 0.054 3. BD ( 1)Sb 1 - F 4 / 51. BD*( 1)Sb 1 - F 3 5.46 0.63 0.054 3. BD ( 1)Sb 1 - F 4 / 52. BD*( 1)Sb 1 - F 4 0.66 0.70 0.020 3. BD ( 1)Sb 1 - F 4 / 53. BD*( 1)Sb 1 - F 5 5.46 0.63 0.054 4. BD ( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 4. BD ( 1)Sb 1 - F 5 / 50. BD*( 1)Sb 1 - F 2 2.52 0.67 0.038 4. BD ( 1)Sb 1 - F 5 / 51. BD*( 1)Sb 1 - F 3 2.52 0.67 0.038 4. BD ( 1)Sb 1 - F 5 / 52. BD*( 1)Sb 1 - F 4 10.15 0.73 0.080 4. BD ( 1)Sb 1 - F 5 / 53. BD*( 1)Sb 1 - F 5 0.82 0.67 0.022 10. LP ( 1) F 2 / 27. RY*( 2)Sb 1 1.03 1.51 0.035 10. LP ( 1) F 2 / 52. BD*( 1)Sb 1 - F 4 0.85 1.22 0.030 11. LP ( 2) F 2 / 52. BD*( 1)Sb 1 - F 4 6.52 0.45 0.050 12. LP ( 3) F 2 / 51. BD*( 1)Sb 1 - F 3 5.85 0.38 0.044 12. LP ( 3) F 2 / 53. BD*( 1)Sb 1 - F 5 5.85 0.38 0.044 13. LP ( 1) F 3 / 26. RY*( 1)Sb 1 0.77 1.51 0.031 13. LP ( 1) F 3 / 52. BD*( 1)Sb 1 - F 4 0.85 1.22 0.030 14. LP ( 2) F 3 / 52. BD*( 1)Sb 1 - F 4 6.52 0.45 0.050 15. LP ( 3) F 3 / 50. BD*( 1)Sb 1 - F 2 5.85 0.38 0.044 15. LP ( 3) F 3 / 53. BD*( 1)Sb 1 - F 5 5.85 0.38 0.044 16. LP ( 1) F 4 / 28. RY*( 3)Sb 1 1.07 1.54 0.036 16. LP ( 1) F 4 / 52. BD*( 1)Sb 1 - F 4 0.88 1.20 0.030 17. LP ( 2) F 4 / 51. BD*( 1)Sb 1 - F 3 4.29 0.37 0.037 17. LP ( 2) F 4 / 53. BD*( 1)Sb 1 - F 5 4.29 0.37 0.037 18. LP ( 3) F 4 / 50. BD*( 1)Sb 1 - F 2 5.71 0.37 0.043 18. LP ( 3) F 4 / 51. BD*( 1)Sb 1 - F 3 1.43 0.37 0.021 18. LP ( 3) F 4 / 53. BD*( 1)Sb 1 - F 5 1.43 0.37 0.021 19. LP ( 1) F 5 / 26. RY*( 1)Sb 1 0.77 1.51 0.031 19. LP ( 1) F 5 / 52. BD*( 1)Sb 1 - F 4 0.85 1.22 0.030 20. LP ( 2) F 5 / 52. BD*( 1)Sb 1 - F 4 6.52 0.45 0.050 21. LP ( 3) F 5 / 50. BD*( 1)Sb 1 - F 2 5.85 0.38 0.044 21. LP ( 3) F 5 / 51. BD*( 1)Sb 1 - F 3 5.85 0.38 0.044 50. BD*( 1)Sb 1 - F 2 / 27. RY*( 2)Sb 1 3.20 0.37 0.091 50. BD*( 1)Sb 1 - F 2 / 29. RY*( 4)Sb 1 2.21 10.09 0.402 50. BD*( 1)Sb 1 - F 2 / 30. RY*( 1) F 2 1.39 1.55 0.124 50. BD*( 1)Sb 1 - F 2 / 32. RY*( 3) F 2 0.60 1.09 0.069 50. BD*( 1)Sb 1 - F 2 / 52. BD*( 1)Sb 1 - F 4 2.51 0.07 0.026 51. BD*( 1)Sb 1 - F 3 / 26. RY*( 1)Sb 1 2.40 0.37 0.079 51. BD*( 1)Sb 1 - F 3 / 27. RY*( 2)Sb 1 0.80 0.37 0.045 51. BD*( 1)Sb 1 - F 3 / 29. RY*( 4)Sb 1 2.21 10.09 0.402 51. BD*( 1)Sb 1 - F 3 / 34. RY*( 1) F 3 1.39 1.55 0.124 51. BD*( 1)Sb 1 - F 3 / 37. RY*( 4) F 3 0.50 1.05 0.062 51. BD*( 1)Sb 1 - F 3 / 52. BD*( 1)Sb 1 - F 4 2.51 0.07 0.026 52. BD*( 1)Sb 1 - F 4 / 28. RY*( 3)Sb 1 3.53 0.34 0.102 52. BD*( 1)Sb 1 - F 4 / 29. RY*( 4)Sb 1 0.72 10.02 0.253 52. BD*( 1)Sb 1 - F 4 / 38. RY*( 1) F 4 1.10 1.58 0.124 53. BD*( 1)Sb 1 - F 5 / 26. RY*( 1)Sb 1 2.40 0.37 0.079 53. BD*( 1)Sb 1 - F 5 / 27. RY*( 2)Sb 1 0.80 0.37 0.045 53. BD*( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 2.21 10.09 0.402 53. BD*( 1)Sb 1 - F 5 / 42. RY*( 1) F 5 1.39 1.55 0.124 53. BD*( 1)Sb 1 - F 5 / 45. RY*( 4) F 5 0.50 1.05 0.062 53. BD*( 1)Sb 1 - F 5 / 52. BD*( 1)Sb 1 - F 4 2.51 0.07 0.026 from unit 1 to unit 2 1. BD ( 1)Sb 1 - F 2 / 46. RY*( 1) F 6 0.30 2.32 0.024 1. BD ( 1)Sb 1 - F 2 / 47. RY*( 2) F 6 0.10 1.57 0.011 2. BD ( 1)Sb 1 - F 3 / 46. RY*( 1) F 6 0.30 2.32 0.024 2. BD ( 1)Sb 1 - F 3 / 48. RY*( 3) F 6 0.07 1.57 0.010 3. BD ( 1)Sb 1 - F 4 / 46. RY*( 1) F 6 0.31 2.28 0.024 3. BD ( 1)Sb 1 - F 4 / 49. RY*( 4) F 6 0.10 1.70 0.012 4. BD ( 1)Sb 1 - F 5 / 46. RY*( 1) F 6 0.30 2.32 0.024 4. BD ( 1)Sb 1 - F 5 / 48. RY*( 3) F 6 0.07 1.57 0.010 11. LP ( 2) F 2 / 47. RY*( 2) F 6 0.07 1.29 0.009 14. LP ( 2) F 3 / 48. RY*( 3) F 6 0.05 1.29 0.008 20. LP ( 2) F 5 / 48. RY*( 3) F 6 0.05 1.29 0.008 50. BD*( 1)Sb 1 - F 2 / 46. RY*( 1) F 6 0.20 1.65 0.049 50. BD*( 1)Sb 1 - F 2 / 49. RY*( 4) F 6 0.16 1.07 0.035 51. BD*( 1)Sb 1 - F 3 / 46. RY*( 1) F 6 0.20 1.65 0.049 51. BD*( 1)Sb 1 - F 3 / 49. RY*( 4) F 6 0.16 1.07 0.035 52. BD*( 1)Sb 1 - F 4 / 46. RY*( 1) F 6 0.30 1.58 0.065 53. BD*( 1)Sb 1 - F 5 / 46. RY*( 1) F 6 0.20 1.65 0.049 53. BD*( 1)Sb 1 - F 5 / 49. RY*( 4) F 6 0.16 1.07 0.035 from unit 2 to unit 1 9. CR ( 1) F 6 / 28. RY*( 3)Sb 1 0.20 24.86 0.063 9. CR ( 1) F 6 / 50. BD*( 1)Sb 1 - F 2 0.91 24.45 0.141 9. CR ( 1) F 6 / 51. BD*( 1)Sb 1 - F 3 0.91 24.45 0.141 9. CR ( 1) F 6 / 52. BD*( 1)Sb 1 - F 4 1.62 24.52 0.186 9. CR ( 1) F 6 / 53. BD*( 1)Sb 1 - F 5 0.91 24.45 0.141 22. LP ( 1) F 6 / 28. RY*( 3)Sb 1 1.10 1.54 0.037 22. LP ( 1) F 6 / 50. BD*( 1)Sb 1 - F 2 4.70 1.13 0.069 22. LP ( 1) F 6 / 51. BD*( 1)Sb 1 - F 3 4.70 1.13 0.069 22. LP ( 1) F 6 / 52. BD*( 1)Sb 1 - F 4 10.07 1.20 0.103 22. LP ( 1) F 6 / 53. BD*( 1)Sb 1 - F 5 4.70 1.13 0.069 23. LP ( 2) F 6 / 35. RY*( 2) F 3 0.07 1.28 0.008 23. LP ( 2) F 6 / 43. RY*( 2) F 5 0.07 1.28 0.008 23. LP ( 2) F 6 / 51. BD*( 1)Sb 1 - F 3 4.29 0.37 0.037 23. LP ( 2) F 6 / 53. BD*( 1)Sb 1 - F 5 4.29 0.37 0.037 24. LP ( 3) F 6 / 31. RY*( 2) F 2 0.09 1.28 0.010 24. LP ( 3) F 6 / 50. BD*( 1)Sb 1 - F 2 5.71 0.37 0.043 24. LP ( 3) F 6 / 51. BD*( 1)Sb 1 - F 3 1.43 0.37 0.021 24. LP ( 3) F 6 / 53. BD*( 1)Sb 1 - F 5 1.43 0.37 0.021 25. LP ( 4) F 6 / 28. RY*( 3)Sb 1 0.65 0.93 0.024 25. LP ( 4) F 6 / 29. RY*( 4)Sb 1 4.89 10.61 0.222 25. LP ( 4) F 6 / 32. RY*( 3) F 2 0.11 1.61 0.013 25. LP ( 4) F 6 / 37. RY*( 4) F 3 0.09 1.57 0.011 25. LP ( 4) F 6 / 45. RY*( 4) F 5 0.09 1.57 0.011 25. LP ( 4) F 6 / 50. BD*( 1)Sb 1 - F 2 36.99 0.52 0.127 25. LP ( 4) F 6 / 51. BD*( 1)Sb 1 - F 3 36.99 0.52 0.127 25. LP ( 4) F 6 / 52. BD*( 1)Sb 1 - F 4 29.61 0.59 0.122 25. LP ( 4) F 6 / 53. BD*( 1)Sb 1 - F 5 36.99 0.52 0.127 within unit 2 25. LP ( 4) F 6 / 46. RY*( 1) F 6 0.67 2.17 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4Sb) 1. BD ( 1)Sb 1 - F 2 1.95901 -0.76327 52(g),51(g),53(g),50(g) 29(g),46(r),47(r) 2. BD ( 1)Sb 1 - F 3 1.95901 -0.76327 52(g),50(g),53(g),51(g) 29(g),46(r),48(r) 3. BD ( 1)Sb 1 - F 4 1.92993 -0.72738 50(g),51(g),53(g),29(g) 28(g),52(g),46(r),49(r) 4. BD ( 1)Sb 1 - F 5 1.95901 -0.76327 52(g),50(g),51(g),53(g) 29(g),46(r),48(r) 5. CR ( 1) F 2 2.00000 -24.56861 6. CR ( 1) F 3 2.00000 -24.56861 7. CR ( 1) F 4 2.00000 -24.55129 8. CR ( 1) F 5 2.00000 -24.56861 10. LP ( 1) F 2 1.99396 -1.24436 27(v),52(v) 11. LP ( 2) F 2 1.97658 -0.48015 52(v),47(r) 12. LP ( 3) F 2 1.95870 -0.48210 51(v),53(v) 13. LP ( 1) F 3 1.99396 -1.24436 52(v),26(v) 14. LP ( 2) F 3 1.97658 -0.48015 52(v),48(r) 15. LP ( 3) F 3 1.95870 -0.48210 50(v),53(v) 16. LP ( 1) F 4 1.99195 -1.23157 28(v),52(g) 17. LP ( 2) F 4 1.96850 -0.46425 51(v),53(v) 18. LP ( 3) F 4 1.96850 -0.46425 50(v),51(v),53(v) 19. LP ( 1) F 5 1.99396 -1.24436 52(v),26(v) 20. LP ( 2) F 5 1.97658 -0.48015 52(v),48(r) 21. LP ( 3) F 5 1.95870 -0.48210 50(v),51(v) 26. RY*( 1)Sb 1 0.00645 0.26802 27. RY*( 2)Sb 1 0.00645 0.26802 28. RY*( 3)Sb 1 0.00565 0.31229 29. RY*( 4)Sb 1 0.00003 9.99483 30. RY*( 1) F 2 0.00119 1.45377 31. RY*( 2) F 2 0.00048 0.81800 32. RY*( 3) F 2 0.00007 0.99198 33. RY*( 4) F 2 0.00006 0.80544 34. RY*( 1) F 3 0.00119 1.45377 35. RY*( 2) F 3 0.00048 0.81800 36. RY*( 3) F 3 0.00006 0.84135 37. RY*( 4) F 3 0.00007 0.95607 38. RY*( 1) F 4 0.00093 1.55255 39. RY*( 2) F 4 0.00035 0.80661 40. RY*( 3) F 4 0.00035 0.80661 41. RY*( 4) F 4 0.00003 0.96917 42. RY*( 1) F 5 0.00119 1.45377 43. RY*( 2) F 5 0.00048 0.81800 44. RY*( 3) F 5 0.00006 0.84135 45. RY*( 4) F 5 0.00007 0.95607 50. BD*( 1)Sb 1 - F 2 0.22021 -0.09770 51(g),53(g),27(g),29(g) 52(g),30(g),32(g),46(r) 49(r) 51. BD*( 1)Sb 1 - F 3 0.22021 -0.09770 53(g),50(g),26(g),29(g) 52(g),34(g),27(g),37(g) 46(r),49(r) 52. BD*( 1)Sb 1 - F 4 0.17835 -0.02915 28(g),50(g),51(g),53(g) 38(g),29(g),46(r) 53. BD*( 1)Sb 1 - F 5 0.22021 -0.09770 51(g),50(g),26(g),29(g) 52(g),42(g),27(g),45(g) 46(r),49(r) ------------------------------- Total Lewis 85.52364 ( 98.9991%) Valence non-Lewis 0.83897 ( 0.9712%) Rydberg non-Lewis 0.02565 ( 0.0297%) ------------------------------- Total unit 1 86.38826 (100.0000%) Charge unit 1 0.61174 Molecular unit 2 (F) 9. CR ( 1) F 6 2.00000 -24.55129 52(r),50(r),51(r),53(r) 28(r) 22. LP ( 1) F 6 1.99195 -1.23161 52(r),50(r),51(r),53(r) 28(r) 23. LP ( 2) F 6 1.96850 -0.46425 51(r),53(r),35(r),43(r) 24. LP ( 3) F 6 1.96850 -0.46425 50(r),51(r),53(r),31(r) 25. LP ( 4) F 6 1.68116 -0.61481 50(r),51(r),53(r),52(r) 29(r),46(g),28(r),32(r) 37(r),45(r) 46. RY*( 1) F 6 0.00090 1.55204 47. RY*( 2) F 6 0.00035 0.80661 48. RY*( 3) F 6 0.00035 0.80661 49. RY*( 4) F 6 0.00003 0.97007 ------------------------------- Total Lewis 9.61011 ( 99.9831%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00163 ( 0.0169%) ------------------------------- Total unit 2 9.61174 (100.0000%) Charge unit 2 -0.61174 1|1| IMPERIAL COLLEGE-SKCH-135-023|FOpt|RB3LYP|LANL2DZ|F5Sb1|MTC3018|2 2-Feb-2019|0||# opt freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivit y integral=grid=ultrafine||Title Card Required||0,1|Sb,0.,0.,0.|F,-1.6 422648128,0.9481620317,0.|F,1.6422648128,0.9481620317,0.|F,0.,0.,1.908 9801604|F,0.,-1.8963240635,0.|F,0.,0.,-1.9089801604||Version=EM64W-G09 RevD.01|State=1-A1'|HF=-504.7207291|RMSD=8.457e-010|RMSF=6.705e-005|Di pole=0.,0.,0.|Quadrupole=1.1821532,1.1821532,-2.3643063,0.,0.,0.|PG=D0 3H [O(Sb1),C3(F1.F1),3C2(F1)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 11:21:44 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=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: "\\icnas2.cc.ic.ac.uk\mtc3018\Desktop\Molecular modelling 2\1styearlab\PCretu_sbf5.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Sb,0,0.,0.,0. F,0,-1.6422648128,0.9481620317,0. F,0,1.6422648128,0.9481620317,0. F,0,0.,0.,1.9089801604 F,0,0.,-1.8963240635,0. F,0,0.,0.,-1.9089801604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8963 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.8963 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.909 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8963 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.909 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 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) 120.0 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A10 L(4,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(4,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,3) 120.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) -90.0 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(3,1,6,5) 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 -1.642265 0.948162 0.000000 3 9 0 1.642265 0.948162 0.000000 4 9 0 0.000000 0.000000 1.908980 5 9 0 0.000000 -1.896324 0.000000 6 9 0 0.000000 0.000000 -1.908980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.896324 0.000000 3 F 1.896324 3.284530 0.000000 4 F 1.908980 2.690771 2.690771 0.000000 5 F 1.896324 3.284530 3.284530 2.690771 0.000000 6 F 1.908980 2.690771 2.690771 3.817960 2.690771 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 1.896324 0.000000 3 9 0 1.642265 -0.948162 0.000000 4 9 0 0.000000 0.000000 1.908980 5 9 0 -1.642265 -0.948162 0.000000 6 9 0 0.000000 0.000000 -1.908980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4657766 2.0974711 2.0974711 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.5762684963 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 8.48D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mtc3018\Desktop\Molecular modelling 2\1styearlab\PCretu_sbf5.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') (E') (E') (A2") (A1') (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") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=1932774. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -504.720729055 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0122 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 53 NOA= 25 NOB= 25 NVA= 28 NVB= 28 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 5 Len= 102 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=1904213. 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= 5.83D-15 8.33D-09 XBig12= 3.06D+01 3.46D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.83D-15 8.33D-09 XBig12= 6.03D+00 8.61D-01. 12 vectors produced by pass 2 Test12= 5.83D-15 8.33D-09 XBig12= 6.48D-02 9.85D-02. 12 vectors produced by pass 3 Test12= 5.83D-15 8.33D-09 XBig12= 1.20D-04 4.23D-03. 12 vectors produced by pass 4 Test12= 5.83D-15 8.33D-09 XBig12= 2.28D-07 1.67D-04. 12 vectors produced by pass 5 Test12= 5.83D-15 8.33D-09 XBig12= 7.33D-10 1.18D-05. 5 vectors produced by pass 6 Test12= 5.83D-15 8.33D-09 XBig12= 1.37D-12 3.73D-07. 2 vectors produced by pass 7 Test12= 5.83D-15 8.33D-09 XBig12= 1.59D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 6.52D-16 Solved reduced A of dimension 79 with 12 vectors. Isotropic polarizability for W= 0.000000 28.43 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') (E') (E') (A2") (A1') (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") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.77133 -24.77133 -24.77133 -24.75241 -24.75241 Alpha occ. eigenvalues -- -1.27228 -1.24435 -1.24435 -1.23152 -1.21297 Alpha occ. eigenvalues -- -0.68442 -0.56404 -0.56404 -0.56234 -0.49679 Alpha occ. eigenvalues -- -0.49679 -0.48982 -0.48982 -0.48226 -0.47721 Alpha occ. eigenvalues -- -0.47418 -0.46451 -0.46451 -0.45335 -0.45335 Alpha virt. eigenvalues -- -0.21072 -0.05485 -0.05485 0.01025 0.25804 Alpha virt. eigenvalues -- 0.25804 0.28059 0.59177 0.59177 0.73408 Alpha virt. eigenvalues -- 0.73408 0.75564 0.77791 0.82689 0.83605 Alpha virt. eigenvalues -- 0.83605 0.87961 0.92558 0.92558 0.95890 Alpha virt. eigenvalues -- 0.95890 1.08808 1.31651 1.60572 1.60572 Alpha virt. eigenvalues -- 1.73821 1.83394 10.25255 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -24.77133 -24.77133 -24.77133 -24.75241 -24.75241 1 1 Sb 1S 0.00016 0.00000 0.00000 0.00000 0.00011 2 2S 0.00105 0.00000 0.00000 0.00000 0.00074 3 3PX 0.00000 0.00000 0.00038 0.00000 0.00000 4 3PY 0.00000 0.00038 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00063 0.00000 6 4PX 0.00000 0.00000 0.00050 0.00000 0.00000 7 4PY 0.00000 0.00050 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00070 0.00000 9 2 F 1S 0.57682 0.81574 0.00000 0.00000 0.00004 10 2S 0.00263 0.00367 0.00000 0.00000 0.00009 11 3S -0.00122 -0.00166 0.00000 0.00000 -0.00023 12 4PX 0.00000 0.00000 0.00006 0.00000 0.00000 13 4PY -0.00060 -0.00079 0.00000 0.00000 -0.00001 14 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 15 5PX 0.00000 0.00000 -0.00021 0.00000 0.00000 16 5PY 0.00053 0.00057 0.00000 0.00000 0.00012 17 5PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 18 3 F 1S 0.57682 -0.40787 0.70645 0.00000 0.00004 19 2S 0.00263 -0.00183 0.00317 0.00000 0.00009 20 3S -0.00122 0.00083 -0.00144 0.00000 -0.00023 21 4PX -0.00052 0.00037 -0.00058 0.00000 -0.00001 22 4PY 0.00030 -0.00015 0.00037 0.00000 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 24 5PX 0.00046 -0.00034 0.00037 0.00000 0.00010 25 5PY -0.00026 -0.00002 -0.00034 0.00000 -0.00006 26 5PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 27 4 F 1S -0.00005 0.00000 0.00000 0.70645 0.70645 28 2S 0.00012 0.00000 0.00000 0.00332 0.00310 29 3S -0.00031 0.00000 0.00000 -0.00176 -0.00125 30 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 31 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00068 -0.00068 33 5PX 0.00000 0.00000 -0.00009 0.00000 0.00000 34 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 35 5PZ 0.00014 0.00000 0.00000 0.00064 0.00047 36 5 F 1S 0.57682 -0.40787 -0.70645 0.00000 0.00004 37 2S 0.00263 -0.00183 -0.00317 0.00000 0.00009 38 3S -0.00122 0.00083 0.00144 0.00000 -0.00023 39 4PX 0.00052 -0.00037 -0.00058 0.00000 0.00001 40 4PY 0.00030 -0.00015 -0.00037 0.00000 0.00000 41 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 42 5PX -0.00046 0.00034 0.00037 0.00000 -0.00010 43 5PY -0.00026 -0.00002 0.00034 0.00000 -0.00006 44 5PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 45 6 F 1S -0.00005 0.00000 0.00000 -0.70645 0.70645 46 2S 0.00012 0.00000 0.00000 -0.00332 0.00310 47 3S -0.00031 0.00000 0.00000 0.00176 -0.00125 48 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 -0.00068 0.00068 51 5PX 0.00000 0.00000 -0.00009 0.00000 0.00000 52 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 53 5PZ -0.00014 0.00000 0.00000 0.00064 -0.00047 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -1.27228 -1.24435 -1.24435 -1.23152 -1.21297 1 1 Sb 1S 0.07551 0.00000 0.00000 0.00000 0.01146 2 2S 0.12340 0.00000 0.00000 0.00000 0.02093 3 3PX 0.00000 0.00000 0.07850 0.00000 0.00000 4 3PY 0.00000 0.07850 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.09573 0.00000 6 4PX 0.00000 0.00000 0.00163 0.00000 0.00000 7 4PY 0.00000 0.00163 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00404 0.00000 9 2 F 1S -0.11733 -0.20242 0.00000 0.00000 0.07640 10 2S 0.25495 0.43705 0.00000 0.00000 -0.16349 11 3S 0.23025 0.41642 0.00000 0.00000 -0.16657 12 4PX 0.00000 0.00000 0.00321 0.00000 0.00000 13 4PY -0.05991 -0.08863 0.00000 0.00000 0.02698 14 4PZ 0.00000 0.00000 0.00000 0.00540 0.00000 15 5PX 0.00000 0.00000 -0.00374 0.00000 0.00000 16 5PY -0.02468 -0.03752 0.00000 0.00000 0.01775 17 5PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 18 3 F 1S -0.11733 0.10121 -0.17530 0.00000 0.07640 19 2S 0.25495 -0.21853 0.37850 0.00000 -0.16349 20 3S 0.23025 -0.20821 0.36063 0.00000 -0.16657 21 4PX -0.05188 0.03977 -0.06567 0.00000 0.02337 22 4PY 0.02995 -0.01975 0.03977 0.00000 -0.01349 23 4PZ 0.00000 0.00000 0.00000 0.00540 0.00000 24 5PX -0.02138 0.01463 -0.02907 0.00000 0.01537 25 5PY 0.01234 -0.01218 0.01463 0.00000 -0.00888 26 5PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 27 4 F 1S -0.08276 0.00000 0.00000 -0.17405 -0.15304 28 2S 0.18070 0.00000 0.00000 0.37713 0.32867 29 3S 0.15680 0.00000 0.00000 0.35183 0.32404 30 4PX 0.00000 0.00000 0.00430 0.00000 0.00000 31 4PY 0.00000 0.00430 0.00000 0.00000 0.00000 32 4PZ -0.04504 0.00000 0.00000 -0.07781 -0.05975 33 5PX 0.00000 0.00000 -0.00108 0.00000 0.00000 34 5PY 0.00000 -0.00108 0.00000 0.00000 0.00000 35 5PZ -0.01597 0.00000 0.00000 -0.02754 -0.03353 36 5 F 1S -0.11733 0.10121 0.17530 0.00000 0.07640 37 2S 0.25495 -0.21853 -0.37850 0.00000 -0.16349 38 3S 0.23025 -0.20821 -0.36063 0.00000 -0.16657 39 4PX 0.05188 -0.03977 -0.06567 0.00000 -0.02337 40 4PY 0.02995 -0.01975 -0.03977 0.00000 -0.01349 41 4PZ 0.00000 0.00000 0.00000 0.00540 0.00000 42 5PX 0.02138 -0.01463 -0.02907 0.00000 -0.01537 43 5PY 0.01234 -0.01218 -0.01463 0.00000 -0.00888 44 5PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 45 6 F 1S -0.08276 0.00000 0.00000 0.17405 -0.15304 46 2S 0.18070 0.00000 0.00000 -0.37713 0.32867 47 3S 0.15680 0.00000 0.00000 -0.35183 0.32404 48 4PX 0.00000 0.00000 0.00430 0.00000 0.00000 49 4PY 0.00000 0.00430 0.00000 0.00000 0.00000 50 4PZ 0.04504 0.00000 0.00000 -0.07781 0.05975 51 5PX 0.00000 0.00000 -0.00108 0.00000 0.00000 52 5PY 0.00000 -0.00108 0.00000 0.00000 0.00000 53 5PZ 0.01597 0.00000 0.00000 -0.02754 0.03353 11 12 13 14 15 (A1')--O (E')--O (E')--O (A2")--O (E")--O Eigenvalues -- -0.68442 -0.56404 -0.56404 -0.56234 -0.49679 1 1 Sb 1S 0.23274 0.00000 0.00000 0.00000 0.00000 2 2S 0.47837 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.34660 0.00000 0.00000 4 3PY 0.00000 -0.34660 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.35844 0.00000 6 4PX 0.00000 0.00000 0.00821 0.00000 0.00000 7 4PY 0.00000 -0.00821 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.01126 0.00000 9 2 F 1S 0.04938 -0.04797 0.00000 0.00000 0.00000 10 2S -0.10857 0.11283 0.00000 0.00000 0.00000 11 3S -0.15983 0.14075 0.00000 0.00000 0.00000 12 4PX 0.00000 0.00000 0.17844 0.00000 0.00000 13 4PY -0.20282 0.45640 0.00000 0.00000 0.00000 14 4PZ 0.00000 0.00000 0.00000 -0.18079 0.00000 15 5PX 0.00000 0.00000 0.08537 0.00000 0.00000 16 5PY -0.08250 0.18530 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 -0.08213 0.00000 18 3 F 1S 0.04938 0.02398 0.04154 0.00000 0.00000 19 2S -0.10857 -0.05641 -0.09771 0.00000 0.00000 20 3S -0.15983 -0.07037 -0.12189 0.00000 0.00000 21 4PX -0.17565 -0.27489 -0.29769 0.00000 0.00000 22 4PY 0.10141 -0.01973 0.27489 0.00000 0.00000 23 4PZ 0.00000 0.00000 0.00000 -0.18079 0.42748 24 5PX -0.07144 -0.11721 -0.11763 0.00000 0.00000 25 5PY 0.04125 -0.01770 0.11721 0.00000 0.00000 26 5PZ 0.00000 0.00000 0.00000 -0.08213 0.22756 27 4 F 1S 0.04812 0.00000 0.00000 -0.04560 0.00000 28 2S -0.10312 0.00000 0.00000 0.10766 0.00000 29 3S -0.16022 0.00000 0.00000 0.13113 0.00000 30 4PX 0.00000 0.00000 0.14858 0.00000 0.28399 31 4PY 0.00000 -0.14858 0.00000 0.00000 0.00000 32 4PZ -0.18034 0.00000 0.00000 0.38695 0.00000 33 5PX 0.00000 0.00000 0.06621 0.00000 0.16107 34 5PY 0.00000 -0.06621 0.00000 0.00000 0.00000 35 5PZ -0.06847 0.00000 0.00000 0.15161 0.00000 36 5 F 1S 0.04938 0.02398 -0.04154 0.00000 0.00000 37 2S -0.10857 -0.05641 0.09771 0.00000 0.00000 38 3S -0.15983 -0.07037 0.12189 0.00000 0.00000 39 4PX 0.17565 0.27489 -0.29769 0.00000 0.00000 40 4PY 0.10141 -0.01973 -0.27489 0.00000 0.00000 41 4PZ 0.00000 0.00000 0.00000 -0.18079 -0.42748 42 5PX 0.07144 0.11721 -0.11763 0.00000 0.00000 43 5PY 0.04125 -0.01770 -0.11721 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 -0.08213 -0.22756 45 6 F 1S 0.04812 0.00000 0.00000 0.04560 0.00000 46 2S -0.10312 0.00000 0.00000 -0.10766 0.00000 47 3S -0.16022 0.00000 0.00000 -0.13113 0.00000 48 4PX 0.00000 0.00000 0.14858 0.00000 -0.28399 49 4PY 0.00000 -0.14858 0.00000 0.00000 0.00000 50 4PZ 0.18034 0.00000 0.00000 0.38695 0.00000 51 5PX 0.00000 0.00000 0.06621 0.00000 -0.16107 52 5PY 0.00000 -0.06621 0.00000 0.00000 0.00000 53 5PZ 0.06847 0.00000 0.00000 0.15161 0.00000 16 17 18 19 20 (E")--O (E')--O (E')--O (A2')--O (A1')--O Eigenvalues -- -0.49679 -0.48982 -0.48982 -0.48226 -0.47721 1 1 Sb 1S 0.00000 0.00000 0.00000 0.00000 -0.01133 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03159 3 3PX 0.00000 0.00000 0.00484 0.00000 0.00000 4 3PY 0.00000 0.00484 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.00000 0.00000 0.10159 0.00000 0.00000 7 4PY 0.00000 0.10159 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 2 F 1S 0.00000 -0.00881 0.00000 0.00000 0.00909 10 2S 0.00000 0.03956 0.00000 0.00000 -0.02888 11 3S 0.00000 -0.03736 0.00000 0.00000 -0.00126 12 4PX 0.00000 0.00000 0.54546 0.43651 0.00000 13 4PY 0.00000 0.25852 0.00000 0.00000 -0.27398 14 4PZ 0.49361 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.26852 0.22140 0.00000 16 5PY 0.00000 0.14636 0.00000 0.00000 -0.14594 17 5PZ 0.26276 0.00000 0.00000 0.00000 0.00000 18 3 F 1S 0.00000 0.00441 -0.00763 0.00000 0.00909 19 2S 0.00000 -0.01978 0.03426 0.00000 -0.02888 20 3S 0.00000 0.01868 -0.03235 0.00000 -0.00126 21 4PX 0.00000 0.12425 0.33026 -0.21826 -0.23727 22 4PY 0.00000 0.47373 0.12425 -0.37803 0.13699 23 4PZ -0.24681 0.00000 0.00000 0.00000 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0.00000 42 5PX 0.00000 0.00000 0.00000 0.21577 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.25148 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00000 0.00000 0.00000 47 3S 0.00000 0.00000 0.00014 -0.00005 -0.00002 48 4PX 0.00000 0.00000 -0.00006 0.00000 0.00000 49 4PY 0.00000 0.00000 -0.00002 0.00000 0.00000 50 4PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 51 5PX 0.00000 -0.00005 -0.00088 -0.00011 -0.00013 52 5PY 0.00000 -0.00002 -0.00029 -0.00013 0.00001 53 5PZ 0.00000 -0.00003 -0.00094 -0.00070 -0.00023 41 42 43 44 45 41 4PZ 1.12198 42 5PX 0.00000 0.20909 43 5PY 0.00000 0.00000 0.25105 44 5PZ 0.27226 0.00000 0.00000 0.27177 45 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.12703 46 2S 0.00000 -0.00002 -0.00001 -0.00006 -0.07673 47 3S -0.00008 -0.00066 -0.00022 -0.00121 -0.05123 48 4PX 0.00000 -0.00017 -0.00015 -0.00001 0.00000 49 4PY 0.00000 -0.00015 0.00001 0.00000 0.00000 50 4PZ 0.00000 -0.00069 -0.00023 -0.00025 0.00000 51 5PX -0.00003 -0.00062 -0.00087 0.00081 0.00000 52 5PY -0.00001 -0.00087 -0.00003 0.00027 0.00000 53 5PZ -0.00039 -0.00412 -0.00137 -0.00165 0.00000 46 47 48 49 50 46 2S 0.61786 47 3S 0.47092 0.59496 48 4PX 0.00000 0.00000 1.10590 49 4PY 0.00000 0.00000 0.00000 1.10590 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.87266 51 5PX 0.00000 0.00000 0.27331 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.27331 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.19961 51 52 53 51 5PX 0.27747 52 5PY 0.00000 0.27747 53 5PZ 0.00000 0.00000 0.19062 Gross orbital populations: 1 1 1 Sb 1S 0.36223 2 2S 0.71225 3 3PX 0.45611 4 3PY 0.45611 5 3PZ 0.49513 6 4PX 0.07165 7 4PY 0.07165 8 4PZ 0.04689 9 2 F 1S 1.99942 10 2S 1.00932 11 3S 0.96865 12 4PX 1.37149 13 4PY 1.13333 14 4PZ 1.40170 15 5PX 0.56383 16 5PY 0.45597 17 5PZ 0.55867 18 3 F 1S 1.99942 19 2S 1.00932 20 3S 0.96865 21 4PX 1.19287 22 4PY 1.31195 23 4PZ 1.40170 24 5PX 0.48294 25 5PY 0.53687 26 5PZ 0.55867 27 4 F 1S 1.99942 28 2S 1.00779 29 3S 0.96715 30 4PX 1.38685 31 4PY 1.38685 32 4PZ 1.13628 33 5PX 0.56556 34 5PY 0.56556 35 5PZ 0.45492 36 5 F 1S 1.99942 37 2S 1.00932 38 3S 0.96865 39 4PX 1.19287 40 4PY 1.31195 41 4PZ 1.40170 42 5PX 0.48294 43 5PY 0.53687 44 5PZ 0.55867 45 6 F 1S 1.99942 46 2S 1.00779 47 3S 0.96715 48 4PX 1.38685 49 4PY 1.38685 50 4PZ 1.13628 51 5PX 0.56556 52 5PY 0.56556 53 5PZ 0.45492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 1.827397 0.167591 0.167591 0.170931 0.167591 0.170931 2 F 0.167591 9.332012 -0.002246 -0.016360 -0.002246 -0.016360 3 F 0.167591 -0.002246 9.332012 -0.016360 -0.002246 -0.016360 4 F 0.170931 -0.016360 -0.016360 9.348267 -0.016360 0.000279 5 F 0.167591 -0.002246 -0.002246 -0.016360 9.332012 -0.016360 6 F 0.170931 -0.016360 -0.016360 0.000279 -0.016360 9.348267 Mulliken charges: 1 1 Sb 2.327970 2 F -0.462392 3 F -0.462392 4 F -0.470397 5 F -0.462392 6 F -0.470397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 2.327970 2 F -0.462392 3 F -0.462392 4 F -0.470397 5 F -0.462392 6 F -0.470397 APT charges: 1 1 Sb 2.646287 2 F -0.534818 3 F -0.534819 4 F -0.520914 5 F -0.534819 6 F -0.520914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Sb 2.646287 2 F -0.534818 3 F -0.534819 4 F -0.520914 5 F -0.534819 6 F -0.520914 Electronic spatial extent (au): = 686.7847 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= -45.8502 YY= -45.8502 ZZ= -50.6204 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5900 YY= 1.5900 ZZ= -3.1801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -10.2985 ZZZ= 0.0000 XYY= 0.0000 XXY= 10.2985 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.5107 YYYY= -224.5107 ZZZZ= -308.5955 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.8369 XXZZ= -76.6000 YYZZ= -76.6000 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.085762684963D+02 E-N=-1.618760136953D+03 KE= 4.986188759936D+02 Symmetry A1 KE= 2.738173392400D+02 Symmetry A2 KE= 1.258619981659D+01 Symmetry B1 KE= 1.060820721226D+02 Symmetry B2 KE= 1.061332648144D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -24.771327 37.175868 2 (E')--O -24.771327 37.176228 3 (E')--O -24.771327 37.176228 4 (A2")--O -24.752414 37.175346 5 (A1')--O -24.752409 37.176619 6 (A1')--O -1.272280 3.414523 7 (E')--O -1.244350 3.819749 8 (E')--O -1.244350 3.819749 9 (A2")--O -1.231516 3.768308 10 (A1')--O -1.212968 3.992326 11 (A1')--O -0.684417 2.015440 12 (E')--O -0.564041 2.580281 13 (E')--O -0.564041 2.580281 14 (A2")--O -0.562336 2.593412 15 (E")--O -0.496791 2.950684 16 (E")--O -0.496791 2.950684 17 (E')--O -0.489819 3.086240 18 (E')--O -0.489819 3.086240 19 (A2')--O -0.482258 3.177703 20 (A1')--O -0.477207 3.270560 21 (A2")--O -0.474177 3.236467 22 (E')--O -0.464510 3.200836 23 (E')--O -0.464510 3.200836 24 (E")--O -0.453350 3.342416 25 (E")--O -0.453350 3.342416 26 (A1')--V -0.210718 2.888981 27 (E')--V -0.054852 1.891513 28 (E')--V -0.054852 1.891513 29 (A2")--V 0.010255 2.044239 30 (E')--V 0.258043 1.191732 31 (E')--V 0.258043 1.191732 32 (A2")--V 0.280594 1.460349 33 (E")--V 0.591765 3.434070 34 (E")--V 0.591765 3.434070 35 (E')--V 0.734083 3.480997 36 (E')--V 0.734083 3.480997 37 (A2')--V 0.755636 3.493982 38 (A1')--V 0.777909 3.369868 39 (A2")--V 0.826895 3.198934 40 (E')--V 0.836054 3.359882 41 (E')--V 0.836054 3.359882 42 (A1')--V 0.879605 3.682634 43 (E")--V 0.925583 3.585190 44 (E")--V 0.925583 3.585190 45 (E')--V 0.958896 3.525942 46 (E')--V 0.958896 3.525942 47 (A2")--V 1.088080 3.527704 48 (A1')--V 1.316505 5.107908 49 (E')--V 1.605717 5.039647 50 (E')--V 1.605717 5.039647 51 (A1')--V 1.738208 5.262039 52 (A2")--V 1.833937 5.266422 53 (A1')--V 10.252552 2.345442 Total kinetic energy from orbitals= 4.986188759936D+02 Exact polarizability: 27.188 0.000 27.188 0.000 0.000 30.921 Approx polarizability: 39.296 0.000 39.296 0.000 0.000 45.586 ******************************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: Title Card Required Storage needed: 8693 in NPA, 11440 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Sb 1 S Val( 5S) 0.88729 -0.45649 2 Sb 1 S Ryd( 6S) 0.00002 10.00065 3 Sb 1 px Val( 5p) 0.35550 -0.14799 4 Sb 1 px Ryd( 6p) 0.00480 0.27989 5 Sb 1 py Val( 5p) 0.35550 -0.14799 6 Sb 1 py Ryd( 6p) 0.00480 0.27989 7 Sb 1 pz Val( 5p) 0.34681 -0.09813 8 Sb 1 pz Ryd( 6p) 0.00491 0.32294 9 F 2 S Cor( 1S) 2.00000 -24.56859 10 F 2 S Val( 2S) 1.95976 -1.38290 11 F 2 S Ryd( 3S) 0.00085 1.53602 12 F 2 px Val( 2p) 1.95870 -0.48210 13 F 2 px Ryd( 3p) 0.00006 0.80544 14 F 2 py Val( 2p) 1.70880 -0.50001 15 F 2 py Ryd( 3p) 0.00040 0.91005 16 F 2 pz Val( 2p) 1.97657 -0.48012 17 F 2 pz Ryd( 3p) 0.00049 0.81797 18 F 3 S Cor( 1S) 2.00000 -24.56859 19 F 3 S Val( 2S) 1.95976 -1.38290 20 F 3 S Ryd( 3S) 0.00085 1.53602 21 F 3 px Val( 2p) 1.77128 -0.49553 22 F 3 px Ryd( 3p) 0.00031 0.88390 23 F 3 py Val( 2p) 1.89623 -0.48658 24 F 3 py Ryd( 3p) 0.00015 0.83160 25 F 3 pz Val( 2p) 1.97657 -0.48012 26 F 3 pz Ryd( 3p) 0.00049 0.81797 27 F 4 S Cor( 1S) 2.00000 -24.55128 28 F 4 S Val( 2S) 1.96004 -1.36379 29 F 4 S Ryd( 3S) 0.00071 1.59099 30 F 4 px Val( 2p) 1.96850 -0.46424 31 F 4 px Ryd( 3p) 0.00035 0.80661 32 F 4 py Val( 2p) 1.96850 -0.46424 33 F 4 py Ryd( 3p) 0.00035 0.80661 34 F 4 pz Val( 2p) 1.71305 -0.48253 35 F 4 pz Ryd( 3p) 0.00023 0.93101 36 F 5 S Cor( 1S) 2.00000 -24.56859 37 F 5 S Val( 2S) 1.95976 -1.38290 38 F 5 S Ryd( 3S) 0.00085 1.53602 39 F 5 px Val( 2p) 1.77128 -0.49553 40 F 5 px Ryd( 3p) 0.00031 0.88390 41 F 5 py Val( 2p) 1.89623 -0.48658 42 F 5 py Ryd( 3p) 0.00015 0.83160 43 F 5 pz Val( 2p) 1.97657 -0.48012 44 F 5 pz Ryd( 3p) 0.00049 0.81797 45 F 6 S Cor( 1S) 2.00000 -24.55128 46 F 6 S Val( 2S) 1.96004 -1.36379 47 F 6 S Ryd( 3S) 0.00071 1.59099 48 F 6 px Val( 2p) 1.96850 -0.46424 49 F 6 px Ryd( 3p) 0.00035 0.80661 50 F 6 py Val( 2p) 1.96850 -0.46424 51 F 6 py Ryd( 3p) 0.00035 0.80661 52 F 6 pz Val( 2p) 1.71305 -0.48253 53 F 6 pz Ryd( 3p) 0.00023 0.93101 [ 46 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sb 1 3.04038 46.00000 1.94509 0.01453 47.95962 F 2 -0.60563 2.00000 7.60384 0.00180 9.60563 F 3 -0.60563 2.00000 7.60384 0.00180 9.60563 F 4 -0.61174 2.00000 7.61010 0.00164 9.61174 F 5 -0.60563 2.00000 7.60384 0.00180 9.60563 F 6 -0.61174 2.00000 7.61010 0.00164 9.61174 ======================================================================= * Total * 0.00000 55.99999 39.97680 0.02321 96.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 9.99999 ( 99.9999% of 10) Valence 39.97680 ( 99.9420% of 40) Natural Minimal Basis 95.97679 ( 99.9758% of 96) Natural Rydberg Basis 0.02321 ( 0.0242% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sb 1 [core]5S( 0.89)5p( 1.06)6p( 0.01) F 2 [core]2S( 1.96)2p( 5.64) F 3 [core]2S( 1.96)2p( 5.64) F 4 [core]2S( 1.96)2p( 5.65) F 5 [core]2S( 1.96)2p( 5.64) F 6 [core]2S( 1.96)2p( 5.65) 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 95.13375 0.86625 5 4 0 16 1 4 0.54 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. 2(2) 1.90 95.06861 0.93139 5 4 0 16 1 4 0.56 3(3) 1.90 95.13375 0.86625 5 4 0 16 1 4 0.54 4(1) 1.80 95.13375 0.86625 5 4 0 16 1 4 0.54 5(2) 1.80 94.86563 1.13437 5 3 0 17 2 4 0.56 6(3) 1.80 95.13375 0.86625 5 4 0 16 1 4 0.54 7(1) 1.70 95.13375 0.86625 5 4 0 16 1 4 0.54 8(2) 1.70 94.86563 1.13437 5 3 0 17 2 4 0.56 9(3) 1.70 95.13375 0.86625 5 4 0 16 1 4 0.54 10(1) 1.60 94.03181 1.96819 5 0 0 20 0 4 0.56 11(2) 1.60 94.03181 1.96819 5 0 0 20 0 4 0.56 12(1) 1.50 94.03181 1.96819 5 0 0 20 0 4 0.56 13(2) 1.50 94.03181 1.96819 5 0 0 20 0 4 0.56 14(1) 1.90 95.13375 0.86625 5 4 0 16 1 4 0.54 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 46.00000 Core 9.99999 (100.000% of 10) Valence Lewis 39.13376 ( 97.834% of 40) ================== ============================ Total Lewis 95.13375 ( 99.098% of 96) ----------------------------------------------------- Valence non-Lewis 0.83897 ( 0.874% of 96) Rydberg non-Lewis 0.02728 ( 0.028% of 96) ================== ============================ Total non-Lewis 0.86625 ( 0.902% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95901) BD ( 1)Sb 1 - F 2 ( 16.36%) 0.4044*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 0.0000 0.0000 -0.8150 0.0496 -0.2230 0.0149 ( 83.64%) 0.9146* F 2 s( 10.71%)p 8.33( 89.29%) 0.0000 -0.3273 -0.0031 0.0000 0.0000 0.9449 0.0007 0.0000 0.0000 2. (1.95901) BD ( 1)Sb 1 - F 3 ( 16.36%) 0.4044*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 -0.7058 0.0430 0.4075 -0.0248 -0.2230 0.0149 ( 83.64%) 0.9146* F 3 s( 10.71%)p 8.33( 89.29%) 0.0000 -0.3273 -0.0031 0.8183 0.0006 -0.4725 -0.0004 0.0000 0.0000 3. (1.95901) BD ( 1)Sb 1 - F 5 ( 16.36%) 0.4044*Sb 1 s( 28.34%)p 2.53( 71.66%) 0.5323 0.0024 -0.7058 0.0430 -0.4075 0.0248 0.2230 -0.0149 ( 83.64%) 0.9146* F 5 s( 10.71%)p 8.33( 89.29%) 0.0000 0.3273 0.0031 0.8183 0.0006 0.4725 0.0004 0.0000 0.0000 4. (1.92993) BD ( 1)Sb 1 - F 6 ( 14.20%) 0.3769*Sb 1 s( 14.98%)p 5.67( 85.02%) 0.3871 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.9200 0.0614 ( 85.80%) 0.9263* F 6 s( 10.27%)p 8.74( 89.73%) 0.0000 0.3204 0.0027 0.0000 0.0000 0.0000 0.0000 0.9473 0.0007 5. (2.00000) 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 6. (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 7. (2.00000) 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 8. (2.00000) 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 9. (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 10. (1.99396) LP ( 1) F 2 s( 89.29%)p 0.12( 10.71%) 0.0000 0.9449 0.0003 0.0000 0.0000 0.3273 -0.0005 0.0000 0.0000 11. (1.97658) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 12. (1.95870) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 13. (1.99396) LP ( 1) F 3 s( 89.29%)p 0.12( 10.71%) 0.0000 0.9449 0.0003 0.2835 -0.0004 -0.1637 0.0003 0.0000 0.0000 14. (1.97658) LP ( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 15. (1.95870) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.0005 0.8660 0.0008 0.0000 0.0000 16. (1.99195) LP ( 1) F 4 s( 89.73%)p 0.11( 10.27%) 0.0000 0.9473 0.0004 0.0000 0.0000 0.0000 0.0000 0.3204 -0.0001 17. (1.96850) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 18. (1.96850) LP ( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 19. (1.68116) LP ( 4) F 4 s( 10.27%)p 8.74( 89.73%) 0.0000 0.3204 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.9473 -0.0026 20. (1.99396) LP ( 1) F 5 s( 89.29%)p 0.12( 10.71%) 0.0000 0.9449 0.0003 -0.2835 0.0004 -0.1637 0.0003 0.0000 0.0000 21. (1.97658) LP ( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 22. (1.95870) LP ( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 -0.0005 0.8660 0.0008 0.0000 0.0000 23. (1.99195) LP ( 1) F 6 s( 89.73%)p 0.11( 10.27%) 0.0000 0.9473 0.0004 0.0000 0.0000 0.0000 0.0000 -0.3204 0.0001 24. (1.96850) LP ( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 25. (1.96850) LP ( 3) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 26. (0.00645) RY*( 1)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0608 0.9982 0.0000 0.0000 0.0000 0.0000 27. (0.00645) RY*( 2)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0608 0.9982 0.0000 0.0000 28. (0.00565) RY*( 3)Sb 1 s( 0.03%)p99.99( 99.97%) 0.0000 0.0178 0.0000 0.0000 0.0000 0.0000 -0.0667 -0.9976 29. (0.00003) RY*( 4)Sb 1 s( 99.96%)p 0.00( 0.04%) 30. (0.00119) RY*( 1) F 2 s( 71.38%)p 0.40( 28.62%) 0.0000 -0.0007 0.8449 0.0000 0.0000 0.0021 0.5350 0.0000 0.0000 31. (0.00048) RY*( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 1.0000 32. (0.00007) RY*( 3) F 2 s( 28.62%)p 2.49( 71.38%) 33. (0.00006) RY*( 4) F 2 s( 0.00%)p 1.00(100.00%) 34. (0.00119) RY*( 1) F 3 s( 71.38%)p 0.40( 28.62%) 0.0000 -0.0007 0.8449 0.0018 0.4633 -0.0010 -0.2675 0.0000 0.0000 35. (0.00048) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 1.0000 36. (0.00006) RY*( 3) F 3 s( 5.51%)p17.15( 94.49%) 37. (0.00007) RY*( 4) F 3 s( 23.11%)p 3.33( 76.89%) 38. (0.00090) RY*( 1) F 4 s( 78.56%)p 0.27( 21.44%) 0.0000 0.0005 0.8864 0.0000 0.0000 0.0000 0.0000 -0.0023 0.4630 39. (0.00035) RY*( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 40. (0.00035) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 41. (0.00003) RY*( 4) F 4 s( 21.44%)p 3.67( 78.56%) 42. (0.00119) RY*( 1) F 5 s( 71.38%)p 0.40( 28.62%) 0.0000 -0.0007 0.8449 -0.0018 -0.4633 -0.0010 -0.2675 0.0000 0.0000 43. (0.00048) RY*( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 1.0000 44. (0.00006) RY*( 3) F 5 s( 5.51%)p17.15( 94.49%) 45. (0.00007) RY*( 4) F 5 s( 23.11%)p 3.33( 76.89%) 46. (0.00093) RY*( 1) F 6 s( 78.75%)p 0.27( 21.25%) 0.0000 -0.0009 0.8874 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.4610 47. (0.00035) RY*( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00035) RY*( 3) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 49. (0.00003) RY*( 4) F 6 s( 21.25%)p 3.71( 78.75%) 50. (0.22021) BD*( 1)Sb 1 - F 2 ( 83.64%) 0.9146*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 0.0000 0.0000 -0.8150 0.0496 -0.2230 0.0149 ( 16.36%) -0.4044* F 2 s( 10.71%)p 8.33( 89.29%) 0.0000 -0.3273 -0.0031 0.0000 0.0000 0.9449 0.0007 0.0000 0.0000 51. (0.22021) BD*( 1)Sb 1 - F 3 ( 83.64%) 0.9146*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 -0.7058 0.0430 0.4075 -0.0248 -0.2230 0.0149 ( 16.36%) -0.4044* F 3 s( 10.71%)p 8.33( 89.29%) 0.0000 -0.3273 -0.0031 0.8183 0.0006 -0.4725 -0.0004 0.0000 0.0000 52. (0.22021) BD*( 1)Sb 1 - F 5 ( 83.64%) 0.9146*Sb 1 s( 28.34%)p 2.53( 71.66%) 0.5323 0.0024 -0.7058 0.0430 -0.4075 0.0248 0.2230 -0.0149 ( 16.36%) -0.4044* F 5 s( 10.71%)p 8.33( 89.29%) 0.0000 0.3273 0.0031 0.8183 0.0006 0.4725 0.0004 0.0000 0.0000 53. (0.17835) BD*( 1)Sb 1 - F 6 ( 85.80%) 0.9263*Sb 1 s( 14.98%)p 5.67( 85.02%) 0.3871 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.9200 0.0614 ( 14.20%) -0.3769* F 6 s( 10.27%)p 8.74( 89.73%) 0.0000 0.3204 0.0027 0.0000 0.0000 0.0000 0.0000 0.9473 0.0007 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 74.8 90.0 15.2 -- -- -- 2. BD ( 1)Sb 1 - F 3 90.0 330.0 74.8 330.0 15.2 -- -- -- 3. BD ( 1)Sb 1 - F 5 90.0 210.0 74.8 210.0 15.2 -- -- -- 11. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 17. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 19. LP ( 4) F 4 -- -- 180.0 0.0 -- -- -- -- 21. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 24. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 25. LP ( 3) F 6 -- -- 90.0 90.0 -- -- -- -- 50. BD*( 1)Sb 1 - F 2 90.0 90.0 74.8 90.0 15.2 -- -- -- 51. BD*( 1)Sb 1 - F 3 90.0 330.0 74.8 330.0 15.2 -- -- -- 52. BD*( 1)Sb 1 - F 5 90.0 210.0 74.8 210.0 15.2 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 1. BD ( 1)Sb 1 - F 2 / 50. BD*( 1)Sb 1 - F 2 0.82 0.67 0.022 1. BD ( 1)Sb 1 - F 2 / 51. BD*( 1)Sb 1 - F 3 2.52 0.67 0.038 1. BD ( 1)Sb 1 - F 2 / 52. BD*( 1)Sb 1 - F 5 2.52 0.67 0.038 1. BD ( 1)Sb 1 - F 2 / 53. BD*( 1)Sb 1 - F 6 10.15 0.73 0.080 2. BD ( 1)Sb 1 - F 3 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 2. BD ( 1)Sb 1 - F 3 / 50. BD*( 1)Sb 1 - F 2 2.52 0.67 0.038 2. BD ( 1)Sb 1 - F 3 / 51. BD*( 1)Sb 1 - F 3 0.82 0.67 0.022 2. BD ( 1)Sb 1 - F 3 / 52. BD*( 1)Sb 1 - F 5 2.52 0.67 0.038 2. BD ( 1)Sb 1 - F 3 / 53. BD*( 1)Sb 1 - F 6 10.15 0.73 0.080 3. BD ( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 3. BD ( 1)Sb 1 - F 5 / 50. BD*( 1)Sb 1 - F 2 2.52 0.67 0.038 3. BD ( 1)Sb 1 - F 5 / 51. BD*( 1)Sb 1 - F 3 2.52 0.67 0.038 3. BD ( 1)Sb 1 - F 5 / 52. BD*( 1)Sb 1 - F 5 0.82 0.67 0.022 3. BD ( 1)Sb 1 - F 5 / 53. BD*( 1)Sb 1 - F 6 10.15 0.73 0.080 4. BD ( 1)Sb 1 - F 6 / 28. RY*( 3)Sb 1 0.71 1.04 0.025 4. BD ( 1)Sb 1 - F 6 / 29. RY*( 4)Sb 1 2.21 10.72 0.140 4. BD ( 1)Sb 1 - F 6 / 50. BD*( 1)Sb 1 - F 2 5.46 0.63 0.054 4. BD ( 1)Sb 1 - F 6 / 51. BD*( 1)Sb 1 - F 3 5.46 0.63 0.054 4. BD ( 1)Sb 1 - F 6 / 52. BD*( 1)Sb 1 - F 5 5.46 0.63 0.054 4. BD ( 1)Sb 1 - F 6 / 53. BD*( 1)Sb 1 - F 6 0.66 0.70 0.020 10. LP ( 1) F 2 / 27. RY*( 2)Sb 1 1.03 1.51 0.035 10. LP ( 1) F 2 / 53. BD*( 1)Sb 1 - F 6 0.85 1.22 0.030 11. LP ( 2) F 2 / 53. BD*( 1)Sb 1 - F 6 6.52 0.45 0.050 12. LP ( 3) F 2 / 51. BD*( 1)Sb 1 - F 3 5.85 0.38 0.044 12. LP ( 3) F 2 / 52. BD*( 1)Sb 1 - F 5 5.85 0.38 0.044 13. LP ( 1) F 3 / 26. RY*( 1)Sb 1 0.77 1.51 0.031 13. LP ( 1) F 3 / 53. BD*( 1)Sb 1 - F 6 0.85 1.22 0.030 14. LP ( 2) F 3 / 53. BD*( 1)Sb 1 - F 6 6.52 0.45 0.050 15. LP ( 3) F 3 / 50. BD*( 1)Sb 1 - F 2 5.85 0.38 0.044 15. LP ( 3) F 3 / 52. BD*( 1)Sb 1 - F 5 5.85 0.38 0.044 20. LP ( 1) F 5 / 26. RY*( 1)Sb 1 0.77 1.51 0.031 20. LP ( 1) F 5 / 53. BD*( 1)Sb 1 - F 6 0.85 1.22 0.030 21. LP ( 2) F 5 / 53. BD*( 1)Sb 1 - F 6 6.52 0.45 0.050 22. LP ( 3) F 5 / 50. BD*( 1)Sb 1 - F 2 5.85 0.38 0.044 22. LP ( 3) F 5 / 51. BD*( 1)Sb 1 - F 3 5.85 0.38 0.044 23. LP ( 1) F 6 / 28. RY*( 3)Sb 1 1.07 1.54 0.036 23. LP ( 1) F 6 / 53. BD*( 1)Sb 1 - F 6 0.88 1.20 0.030 24. LP ( 2) F 6 / 51. BD*( 1)Sb 1 - F 3 4.29 0.37 0.037 24. LP ( 2) F 6 / 52. BD*( 1)Sb 1 - F 5 4.29 0.37 0.037 25. LP ( 3) F 6 / 50. BD*( 1)Sb 1 - F 2 5.71 0.37 0.043 25. LP ( 3) F 6 / 51. BD*( 1)Sb 1 - F 3 1.43 0.37 0.021 25. LP ( 3) F 6 / 52. BD*( 1)Sb 1 - F 5 1.43 0.37 0.021 50. BD*( 1)Sb 1 - F 2 / 27. RY*( 2)Sb 1 3.20 0.37 0.091 50. BD*( 1)Sb 1 - F 2 / 29. RY*( 4)Sb 1 2.21 10.09 0.402 50. BD*( 1)Sb 1 - F 2 / 30. RY*( 1) F 2 1.39 1.55 0.124 50. BD*( 1)Sb 1 - F 2 / 32. RY*( 3) F 2 0.60 1.09 0.069 50. BD*( 1)Sb 1 - F 2 / 53. BD*( 1)Sb 1 - F 6 2.51 0.07 0.026 51. BD*( 1)Sb 1 - F 3 / 26. RY*( 1)Sb 1 2.40 0.37 0.079 51. BD*( 1)Sb 1 - F 3 / 27. RY*( 2)Sb 1 0.80 0.37 0.045 51. BD*( 1)Sb 1 - F 3 / 29. RY*( 4)Sb 1 2.21 10.09 0.402 51. BD*( 1)Sb 1 - F 3 / 34. RY*( 1) F 3 1.39 1.55 0.124 51. BD*( 1)Sb 1 - F 3 / 37. RY*( 4) F 3 0.50 1.05 0.062 51. BD*( 1)Sb 1 - F 3 / 53. BD*( 1)Sb 1 - F 6 2.51 0.07 0.026 52. BD*( 1)Sb 1 - F 5 / 26. RY*( 1)Sb 1 2.40 0.37 0.079 52. BD*( 1)Sb 1 - F 5 / 27. RY*( 2)Sb 1 0.80 0.37 0.045 52. BD*( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 2.21 10.09 0.402 52. BD*( 1)Sb 1 - F 5 / 42. RY*( 1) F 5 1.39 1.55 0.124 52. BD*( 1)Sb 1 - F 5 / 45. RY*( 4) F 5 0.50 1.05 0.062 52. BD*( 1)Sb 1 - F 5 / 53. BD*( 1)Sb 1 - F 6 2.51 0.07 0.026 53. BD*( 1)Sb 1 - F 6 / 28. RY*( 3)Sb 1 3.53 0.34 0.102 53. BD*( 1)Sb 1 - F 6 / 29. RY*( 4)Sb 1 0.72 10.02 0.253 53. BD*( 1)Sb 1 - F 6 / 46. RY*( 1) F 6 1.10 1.58 0.124 from unit 1 to unit 2 1. BD ( 1)Sb 1 - F 2 / 38. RY*( 1) F 4 0.30 2.32 0.024 1. BD ( 1)Sb 1 - F 2 / 39. RY*( 2) F 4 0.10 1.57 0.011 2. BD ( 1)Sb 1 - F 3 / 38. RY*( 1) F 4 0.30 2.32 0.024 2. BD ( 1)Sb 1 - F 3 / 40. RY*( 3) F 4 0.07 1.57 0.010 3. BD ( 1)Sb 1 - F 5 / 38. RY*( 1) F 4 0.30 2.32 0.024 3. BD ( 1)Sb 1 - F 5 / 40. RY*( 3) F 4 0.07 1.57 0.010 4. BD ( 1)Sb 1 - F 6 / 38. RY*( 1) F 4 0.31 2.28 0.024 4. BD ( 1)Sb 1 - F 6 / 41. RY*( 4) F 4 0.10 1.70 0.012 11. LP ( 2) F 2 / 39. RY*( 2) F 4 0.07 1.29 0.009 14. LP ( 2) F 3 / 40. RY*( 3) F 4 0.05 1.29 0.008 21. LP ( 2) F 5 / 40. RY*( 3) F 4 0.05 1.29 0.008 50. BD*( 1)Sb 1 - F 2 / 38. RY*( 1) F 4 0.20 1.65 0.049 50. BD*( 1)Sb 1 - F 2 / 41. RY*( 4) F 4 0.16 1.07 0.035 51. BD*( 1)Sb 1 - F 3 / 38. RY*( 1) F 4 0.20 1.65 0.049 51. BD*( 1)Sb 1 - F 3 / 41. RY*( 4) F 4 0.16 1.07 0.035 52. BD*( 1)Sb 1 - F 5 / 38. RY*( 1) F 4 0.20 1.65 0.049 52. BD*( 1)Sb 1 - F 5 / 41. RY*( 4) F 4 0.16 1.07 0.035 53. BD*( 1)Sb 1 - F 6 / 38. RY*( 1) F 4 0.30 1.58 0.065 from unit 2 to unit 1 7. CR ( 1) F 4 / 28. RY*( 3)Sb 1 0.20 24.86 0.063 7. CR ( 1) F 4 / 50. BD*( 1)Sb 1 - F 2 0.91 24.45 0.141 7. CR ( 1) F 4 / 51. BD*( 1)Sb 1 - F 3 0.91 24.45 0.141 7. CR ( 1) F 4 / 52. BD*( 1)Sb 1 - F 5 0.91 24.45 0.141 7. CR ( 1) F 4 / 53. BD*( 1)Sb 1 - F 6 1.62 24.52 0.186 16. LP ( 1) F 4 / 28. RY*( 3)Sb 1 1.10 1.54 0.037 16. LP ( 1) F 4 / 50. BD*( 1)Sb 1 - F 2 4.70 1.13 0.069 16. LP ( 1) F 4 / 51. BD*( 1)Sb 1 - F 3 4.70 1.13 0.069 16. LP ( 1) F 4 / 52. BD*( 1)Sb 1 - F 5 4.70 1.13 0.069 16. LP ( 1) F 4 / 53. BD*( 1)Sb 1 - F 6 10.07 1.20 0.103 17. LP ( 2) F 4 / 35. RY*( 2) F 3 0.07 1.28 0.008 17. LP ( 2) F 4 / 43. RY*( 2) F 5 0.07 1.28 0.008 17. LP ( 2) F 4 / 51. BD*( 1)Sb 1 - F 3 4.29 0.37 0.037 17. LP ( 2) F 4 / 52. BD*( 1)Sb 1 - F 5 4.29 0.37 0.037 18. LP ( 3) F 4 / 31. RY*( 2) F 2 0.09 1.28 0.010 18. LP ( 3) F 4 / 50. BD*( 1)Sb 1 - F 2 5.71 0.37 0.043 18. LP ( 3) F 4 / 51. BD*( 1)Sb 1 - F 3 1.43 0.37 0.021 18. LP ( 3) F 4 / 52. BD*( 1)Sb 1 - F 5 1.43 0.37 0.021 19. LP ( 4) F 4 / 28. RY*( 3)Sb 1 0.65 0.93 0.024 19. LP ( 4) F 4 / 29. RY*( 4)Sb 1 4.89 10.61 0.222 19. LP ( 4) F 4 / 32. RY*( 3) F 2 0.11 1.61 0.013 19. LP ( 4) F 4 / 37. RY*( 4) F 3 0.09 1.57 0.011 19. LP ( 4) F 4 / 45. RY*( 4) F 5 0.09 1.57 0.011 19. LP ( 4) F 4 / 50. BD*( 1)Sb 1 - F 2 36.99 0.52 0.127 19. LP ( 4) F 4 / 51. BD*( 1)Sb 1 - F 3 36.99 0.52 0.127 19. LP ( 4) F 4 / 52. BD*( 1)Sb 1 - F 5 36.99 0.52 0.127 19. LP ( 4) F 4 / 53. BD*( 1)Sb 1 - F 6 29.61 0.59 0.122 within unit 2 19. LP ( 4) F 4 / 38. RY*( 1) F 4 0.67 2.17 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4Sb) 1. BD ( 1)Sb 1 - F 2 1.95901 -0.76327 53(g),51(g),52(g),50(g) 29(g),38(r),39(r) 2. BD ( 1)Sb 1 - F 3 1.95901 -0.76327 53(g),50(g),52(g),51(g) 29(g),38(r),40(r) 3. BD ( 1)Sb 1 - F 5 1.95901 -0.76327 53(g),50(g),51(g),52(g) 29(g),38(r),40(r) 4. BD ( 1)Sb 1 - F 6 1.92993 -0.72738 50(g),51(g),52(g),29(g) 28(g),53(g),38(r),41(r) 5. CR ( 1) F 2 2.00000 -24.56861 6. CR ( 1) F 3 2.00000 -24.56861 8. CR ( 1) F 5 2.00000 -24.56861 9. CR ( 1) F 6 2.00000 -24.55129 10. LP ( 1) F 2 1.99396 -1.24436 27(v),53(v) 11. LP ( 2) F 2 1.97658 -0.48015 53(v),39(r) 12. LP ( 3) F 2 1.95870 -0.48210 51(v),52(v) 13. LP ( 1) F 3 1.99396 -1.24436 53(v),26(v) 14. LP ( 2) F 3 1.97658 -0.48015 53(v),40(r) 15. LP ( 3) F 3 1.95870 -0.48210 50(v),52(v) 20. LP ( 1) F 5 1.99396 -1.24436 53(v),26(v) 21. LP ( 2) F 5 1.97658 -0.48015 53(v),40(r) 22. LP ( 3) F 5 1.95870 -0.48210 50(v),51(v) 23. LP ( 1) F 6 1.99195 -1.23157 28(v),53(g) 24. LP ( 2) F 6 1.96850 -0.46425 51(v),52(v) 25. LP ( 3) F 6 1.96850 -0.46425 50(v),51(v),52(v) 26. RY*( 1)Sb 1 0.00645 0.26802 27. RY*( 2)Sb 1 0.00645 0.26802 28. RY*( 3)Sb 1 0.00565 0.31229 29. RY*( 4)Sb 1 0.00003 9.99483 30. RY*( 1) F 2 0.00119 1.45377 31. RY*( 2) F 2 0.00048 0.81800 32. RY*( 3) F 2 0.00007 0.99198 33. RY*( 4) F 2 0.00006 0.80544 34. RY*( 1) F 3 0.00119 1.45377 35. RY*( 2) F 3 0.00048 0.81800 36. RY*( 3) F 3 0.00006 0.84135 37. RY*( 4) F 3 0.00007 0.95607 42. RY*( 1) F 5 0.00119 1.45377 43. RY*( 2) F 5 0.00048 0.81800 44. RY*( 3) F 5 0.00006 0.84135 45. RY*( 4) F 5 0.00007 0.95607 46. RY*( 1) F 6 0.00093 1.55255 47. RY*( 2) F 6 0.00035 0.80661 48. RY*( 3) F 6 0.00035 0.80661 49. RY*( 4) F 6 0.00003 0.96917 50. BD*( 1)Sb 1 - F 2 0.22021 -0.09770 51(g),52(g),27(g),29(g) 53(g),30(g),32(g),38(r) 41(r) 51. BD*( 1)Sb 1 - F 3 0.22021 -0.09770 50(g),52(g),26(g),29(g) 53(g),34(g),27(g),37(g) 38(r),41(r) 52. BD*( 1)Sb 1 - F 5 0.22021 -0.09770 51(g),50(g),26(g),29(g) 53(g),42(g),27(g),45(g) 38(r),41(r) 53. BD*( 1)Sb 1 - F 6 0.17835 -0.02915 28(g),50(g),51(g),52(g) 46(g),29(g),38(r) ------------------------------- Total Lewis 85.52364 ( 98.9991%) Valence non-Lewis 0.83897 ( 0.9712%) Rydberg non-Lewis 0.02565 ( 0.0297%) ------------------------------- Total unit 1 86.38826 (100.0000%) Charge unit 1 0.61174 Molecular unit 2 (F) 7. CR ( 1) F 4 2.00000 -24.55129 53(r),50(r),51(r),52(r) 28(r) 16. LP ( 1) F 4 1.99195 -1.23161 53(r),50(r),51(r),52(r) 28(r) 17. LP ( 2) F 4 1.96850 -0.46425 51(r),52(r),35(r),43(r) 18. LP ( 3) F 4 1.96850 -0.46425 50(r),51(r),52(r),31(r) 19. LP ( 4) F 4 1.68116 -0.61481 50(r),51(r),52(r),53(r) 29(r),38(g),28(r),32(r) 37(r),45(r) 38. RY*( 1) F 4 0.00090 1.55204 39. RY*( 2) F 4 0.00035 0.80661 40. RY*( 3) F 4 0.00035 0.80661 41. RY*( 4) F 4 0.00003 0.97007 ------------------------------- Total Lewis 9.61011 ( 99.9831%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00163 ( 0.0169%) ------------------------------- Total unit 2 9.61174 (100.0000%) Charge unit 2 -0.61174 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 --- -7.1218 -0.0045 -0.0017 0.0015 3.3591 3.3673 Low frequencies --- 94.3260 94.3260 236.7537 Diagonal vibrational polarizability: 36.4213561 36.4218662 31.0595171 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 -- 94.3260 94.3260 236.7537 Red. masses -- 19.0603 19.0603 23.7811 Frc consts -- 0.0999 0.0999 0.7854 IR Inten -- 0.6211 0.6211 63.8399 Atom AN X Y Z X Y Z X Y Z 1 51 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 2 9 0.68 0.00 0.00 0.00 -0.05 0.00 0.00 0.23 0.00 3 9 0.13 0.31 0.00 0.31 0.50 0.00 -0.27 -0.24 0.00 4 9 -0.39 0.00 0.00 0.00 -0.39 0.00 0.00 -0.57 0.00 5 9 0.14 -0.31 0.00 -0.31 0.50 0.00 0.27 -0.24 0.00 6 9 -0.39 0.00 0.00 0.00 -0.39 0.00 0.00 -0.57 0.00 4 5 6 E' E" E" Frequencies -- 236.7541 247.4750 247.4754 Red. masses -- 23.7811 18.9984 18.9984 Frc consts -- 0.7854 0.6855 0.6855 IR Inten -- 63.8390 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 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 3 9 0.07 -0.27 0.00 0.00 0.00 0.54 0.00 0.00 -0.31 4 9 -0.57 0.00 0.00 0.46 0.00 0.00 0.00 0.46 0.00 5 9 0.07 0.27 0.00 0.00 0.00 -0.54 0.00 0.00 -0.31 6 9 -0.57 0.00 0.00 -0.46 0.00 0.00 0.00 -0.46 0.00 7 8 9 A2" A1' A1' Frequencies -- 258.4937 572.2103 587.0515 Red. masses -- 22.9316 18.9984 18.9984 Frc consts -- 0.9028 3.6650 3.8576 IR Inten -- 65.7404 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 51 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.54 0.00 -0.27 0.00 0.00 0.51 0.00 3 9 0.00 0.00 -0.54 -0.23 0.13 0.00 0.44 -0.26 0.00 4 9 0.00 0.00 0.19 0.00 0.00 0.63 0.00 0.00 0.33 5 9 0.00 0.00 -0.54 0.23 0.13 0.00 -0.44 -0.26 0.00 6 9 0.00 0.00 0.19 0.00 0.00 -0.63 0.00 0.00 -0.33 10 11 12 A2" E' E' Frequencies -- 640.8306 646.7967 646.7972 Red. masses -- 23.7283 22.7933 22.7933 Frc consts -- 5.7412 5.6181 5.6182 IR Inten -- 69.9319 60.5214 60.5214 Atom AN X Y Z X Y Z X Y Z 1 51 0.00 0.00 0.22 0.00 0.19 0.00 0.19 0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.80 0.00 -0.02 0.00 0.00 3 9 0.00 0.00 0.00 0.34 -0.22 0.00 -0.61 0.34 0.00 4 9 0.00 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 5 9 0.00 0.00 0.00 -0.34 -0.22 0.00 -0.61 -0.34 0.00 6 9 0.00 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 -- 731.91594 860.43676 860.43676 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 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) 0.11834 0.10066 0.10066 Rotational constants (GHZ): 2.46578 2.09747 2.09747 Zero-point vibrational energy 26971.5 (Joules/Mol) 6.44635 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.71 135.71 340.64 340.64 356.06 (Kelvin) 356.06 371.91 823.28 844.64 922.01 930.60 930.60 Zero-point correction= 0.010273 (Hartree/Particle) Thermal correction to Energy= 0.017816 Thermal correction to Enthalpy= 0.018760 Thermal correction to Gibbs Free Energy= -0.021296 Sum of electronic and zero-point Energies= -504.710456 Sum of electronic and thermal Energies= -504.702913 Sum of electronic and thermal Enthalpies= -504.701969 Sum of electronic and thermal Free Energies= -504.742025 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.180 23.686 84.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.012 Rotational 0.889 2.981 24.224 Vibrational 9.402 17.724 18.068 Vibration 1 0.603 1.953 3.568 Vibration 2 0.603 1.953 3.568 Vibration 3 0.656 1.784 1.827 Vibration 4 0.656 1.784 1.827 Vibration 5 0.661 1.767 1.748 Vibration 6 0.661 1.767 1.748 Vibration 7 0.667 1.748 1.672 Vibration 8 0.928 1.091 0.500 Vibration 9 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.624277D+10 9.795378 22.554690 Total V=0 0.331575D+15 14.520582 33.434876 Vib (Bot) 0.114002D-02 -2.943089 -6.776712 Vib (Bot) 1 0.217805D+01 0.338068 0.778430 Vib (Bot) 2 0.217805D+01 0.338068 0.778430 Vib (Bot) 3 0.829424D+00 -0.081223 -0.187024 Vib (Bot) 4 0.829422D+00 -0.081224 -0.187026 Vib (Bot) 5 0.789592D+00 -0.102597 -0.236239 Vib (Bot) 6 0.789590D+00 -0.102598 -0.236241 Vib (Bot) 7 0.751954D+00 -0.123809 -0.285081 Vib (Bot) 8 0.268379D+00 -0.571251 -1.315355 Vib (Bot) 9 0.257737D+00 -0.588824 -1.355817 Vib (V=0) 0.605503D+02 1.782116 4.103474 Vib (V=0) 1 0.273470D+01 0.436910 1.006023 Vib (V=0) 2 0.273470D+01 0.436910 1.006023 Vib (V=0) 3 0.146848D+01 0.166867 0.384225 Vib (V=0) 4 0.146847D+01 0.166866 0.384224 Vib (V=0) 5 0.143459D+01 0.156727 0.360878 Vib (V=0) 6 0.143459D+01 0.156727 0.360877 Vib (V=0) 7 0.140301D+01 0.147062 0.338623 Vib (V=0) 8 0.106747D+01 0.028358 0.065296 Vib (V=0) 9 0.106252D+01 0.026337 0.060643 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124687D+09 8.095822 18.641318 Rotational 0.439182D+05 4.642645 10.690085 ***** 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 -0.000123597 0.000071359 0.000000000 3 9 0.000123597 0.000071359 0.000000000 4 9 0.000000000 0.000000000 -0.000099549 5 9 0.000000000 -0.000142718 0.000000000 6 9 0.000000000 0.000000000 0.000099549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142718 RMS 0.000067051 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142718 RMS 0.000059317 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 --- 0.01173 0.01451 0.05561 0.06606 0.09035 Eigenvalues --- 0.12282 0.16252 0.22955 0.23541 0.24505 Eigenvalues --- 0.24524 0.24778 Angle between quadratic step and forces= 1.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.43D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58353 0.00014 0.00000 0.00059 0.00059 3.58412 R2 3.58353 0.00014 0.00000 0.00059 0.00059 3.58412 R3 3.60745 -0.00010 0.00000 -0.00043 -0.00043 3.60702 R4 3.58353 0.00014 0.00000 0.00059 0.00059 3.58412 R5 3.60745 -0.00010 0.00000 -0.00043 -0.00043 3.60702 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 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 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 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 0.000143 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-1.693505D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8963 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.8963 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.909 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.8963 -DE/DX = 0.0001 ! ! R5 R(1,6) 1.909 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -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) 120.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -90.0 -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(3,1,6,5) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-023|Freq|RB3LYP|LANL2DZ|F5Sb1|MTC3018|2 2-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/L ANL2DZ Freq||Title Card Required||0,1|Sb,0.,0.,0.|F,-1.6422648128,0.94 81620317,0.|F,1.6422648128,0.9481620317,0.|F,0.,0.,1.9089801604|F,0.,- 1.8963240635,0.|F,0.,0.,-1.9089801604||Version=EM64W-G09RevD.01|State= 1-A1'|HF=-504.7207291|RMSD=0.000e+000|RMSF=6.705e-005|ZeroPoint=0.0102 729|Thermal=0.0178159|Dipole=0.,0.,0.|DipoleDeriv=2.6093187,-0.0000052 ,0.,-0.0000052,2.6093126,0.,0.,0.,2.7202304,-0.5420058,0.0317983,0.,0. 0317983,-0.5052883,0.,0.,0.,-0.5571598,-0.5420067,-0.0317971,0.,-0.031 7966,-0.5052894,0.,0.,0.,-0.5571613,-0.5191856,0.0000006,0.0000002,0.0 000006,-0.5191849,-0.0000001,0.0000096,-0.0000055,-0.5243724,-0.486931 9,0.0000009,0.,0.0000004,-0.5603643,0.,0.,0.,-0.5571613,-0.5191856,0.0 000006,-0.0000002,0.0000006,-0.5191849,0.0000001,-0.0000096,0.0000055, -0.5243724|Polar=27.187932,0.0000031,27.1879356,0.,0.,30.9207697|PG=D0 3H [O(Sb1),C3(F1.F1),3C2(F1)]|NImag=0||0.43944945,0.00000175,0.4394514 7,0.,0.,0.50658224,-0.18344398,0.09161062,0.,0.18515357,0.09161062,-0. 07766115,0.,-0.10229396,0.06703467,0.,0.,-0.02600349,0.,0.,0.02864011, -0.18344572,-0.09161124,0.,-0.00040784,-0.00098546,0.,0.18515357,-0.09 161161,-0.07766149,0.,0.00098546,0.00406727,0.,0.10229396,0.06703467,0 .,0.,-0.02600369,0.,0.,0.00336230,0.,0.,0.02864011,-0.02389414,-0.0000 0027,0.00000015,-0.00212508,0.00437271,-0.01088492,-0.00212482,-0.0043 7257,0.01088486,0.02072891,-0.00000027,-0.02389445,-0.00000009,0.00437 271,0.00292409,0.00628441,-0.00437258,0.00292418,0.00628437,-0.0000000 2,0.02072889,0.00000236,-0.00000136,-0.21428549,-0.00178883,0.00103278 ,-0.00468061,0.00178794,0.00103233,-0.00468049,-0.00000027,0.00000016, 0.23317975,-0.02476973,0.00000002,0.,0.00294849,0.00292324,0.,0.002948 49,-0.00292324,0.,0.00544869,0.,-0.00000005,0.00797523,0.00000038,-0.2 3633748,0.,0.00095232,0.00071094,0.,-0.00095232,0.00071094,0.,0.,-0.00 464933,-0.00206457,0.,0.24421301,0.,0.,-0.02600369,0.,0.,0.00336230,0. ,0.,0.00336230,0.,-0.01256875,-0.00468049,0.,0.,0.02864011,-0.02389414 ,-0.00000027,-0.00000015,-0.00212508,0.00437271,0.01088492,-0.00212482 ,-0.00437257,-0.01088486,0.00196618,0.00000002,-0.00000022,0.00544869, 0.,0.,0.02072891,-0.00000027,-0.02389445,0.00000009,0.00437271,0.00292 409,-0.00628441,-0.00437258,0.00292418,-0.00628437,0.00000002,0.001966 20,0.00000013,0.,-0.00464933,0.01256875,-0.00000002,0.02072889,-0.0000 0236,0.00000136,-0.21428549,0.00178883,-0.00103278,-0.00468061,-0.0017 8794,-0.00103233,-0.00468049,0.00000022,-0.00000013,-0.00485292,0.0000 0005,0.00206457,-0.00468049,0.00000027,-0.00000016,0.23317975||0.,0.,0 .,0.00012360,-0.00007136,0.,-0.00012360,-0.00007136,0.,0.,0.,0.0000995 5,0.,0.00014272,0.,0.,0.,-0.00009955|||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 11:22:15 2019.