Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_ClF5.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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 F 0. 1.57 -0.2279 F 0. 0. 1.3421 F -1.57 0. -0.2279 F 0. -1.57 -0.2279 F 1.57 0. -0.2279 Cl 0. 0. -0.2279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.57 estimate D2E/DX2 ! ! R2 R(2,6) 1.57 estimate D2E/DX2 ! ! R3 R(3,6) 1.57 estimate D2E/DX2 ! ! R4 R(4,6) 1.57 estimate D2E/DX2 ! ! R5 R(5,6) 1.57 estimate D2E/DX2 ! ! A1 A(1,6,2) 90.0 estimate D2E/DX2 ! ! A2 A(1,6,3) 90.0 estimate D2E/DX2 ! ! A3 A(1,6,5) 90.0 estimate D2E/DX2 ! ! A4 A(2,6,3) 90.0 estimate D2E/DX2 ! ! A5 A(2,6,4) 90.0 estimate D2E/DX2 ! ! A6 A(2,6,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,6,4) 90.0 estimate D2E/DX2 ! ! A8 A(4,6,5) 90.0 estimate D2E/DX2 ! ! A9 L(1,6,4,2,-1) 180.0 estimate D2E/DX2 ! ! A10 L(3,6,5,1,-1) 180.0 estimate D2E/DX2 ! ! A11 L(1,6,4,2,-2) 180.0 estimate D2E/DX2 ! ! A12 L(3,6,5,1,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,6,3,2) -90.0 estimate D2E/DX2 ! ! D2 D(1,6,5,2) 90.0 estimate D2E/DX2 ! ! D3 D(2,6,4,3) 90.0 estimate D2E/DX2 ! ! D4 D(2,6,5,4) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.570000 -0.227903 2 9 0 0.000000 0.000000 1.342097 3 9 0 -1.570000 0.000000 -0.227903 4 9 0 0.000000 -1.570000 -0.227903 5 9 0 1.570000 0.000000 -0.227903 6 17 0 0.000000 0.000000 -0.227903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.220315 0.000000 3 F 2.220315 2.220315 0.000000 4 F 3.140000 2.220315 2.220315 0.000000 5 F 2.220315 2.220315 3.140000 2.220315 0.000000 6 Cl 1.570000 1.570000 1.570000 1.570000 1.570000 6 6 Cl 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 9 0 0.000000 1.570000 0.227903 2 9 0 0.000000 0.000000 -1.342097 3 9 0 1.570000 0.000000 0.227903 4 9 0 0.000000 -1.570000 0.227903 5 9 0 -1.570000 0.000000 0.227903 6 17 0 0.000000 0.000000 0.227903 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7815954 3.7815954 2.6979929 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 439.5895949682 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.16D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (B2) (E) (E) (B1) (B2) (E) (E) (B1) (A2) (A1) (B2) (B2) (E) (E) (A1) (E) (E) (E) (E) (B1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (B2) (B2) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.926474041 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (B1) (E) (E) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (B2) (E) (E) (B1) (B2) (B1) (E) (E) (A1) (A2) (B2) (B2) (A1) (E) (E) (E) (E) (E) (E) (B1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (B2) (B2) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.95799 -24.80597 -24.73730 -24.73730 -24.73729 Alpha occ. eigenvalues -- -24.73729 -9.82093 -7.58481 -7.58481 -7.57357 Alpha occ. eigenvalues -- -1.42805 -1.27131 -1.26844 -1.26844 -1.20821 Alpha occ. eigenvalues -- -0.89565 -0.68142 -0.68142 -0.67886 -0.53510 Alpha occ. eigenvalues -- -0.53510 -0.53446 -0.50352 -0.48151 -0.44720 Alpha occ. eigenvalues -- -0.44720 -0.44330 -0.44058 -0.44058 -0.40325 Alpha occ. eigenvalues -- -0.30505 Alpha virt. eigenvalues -- -0.09701 0.03762 0.03762 0.32470 0.38661 Alpha virt. eigenvalues -- 0.38661 0.39312 0.51910 0.54625 0.54625 Alpha virt. eigenvalues -- 0.85331 0.90932 1.06791 1.07403 1.07865 Alpha virt. eigenvalues -- 1.08907 1.08907 1.12030 1.13201 1.13201 Alpha virt. eigenvalues -- 1.18880 1.25000 1.25000 1.27839 1.39047 Alpha virt. eigenvalues -- 1.40733 1.40733 1.42765 1.44603 1.66177 Alpha virt. eigenvalues -- 1.66177 1.68464 1.70558 1.79395 1.80237 Alpha virt. eigenvalues -- 1.80237 1.83183 1.83660 1.94505 1.95439 Alpha virt. eigenvalues -- 1.96382 1.97389 1.97389 1.98703 1.98703 Alpha virt. eigenvalues -- 2.02241 2.02241 2.02289 2.08380 2.11647 Alpha virt. eigenvalues -- 2.11647 2.23494 2.50879 2.50879 2.69609 Alpha virt. eigenvalues -- 2.81873 3.04099 3.90766 3.91384 4.57537 Alpha virt. eigenvalues -- 4.86743 4.86743 6.30722 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.95799 -24.80597 -24.73730 -24.73730 -24.73729 1 1 F 1S -0.00002 -0.00003 0.49651 0.49650 0.00000 2 2S -0.00008 -0.00006 0.01002 0.00987 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 4 2PY -0.00001 0.00000 -0.00032 -0.00031 0.00000 5 2PZ 0.00001 -0.00002 -0.00003 -0.00003 0.00000 6 3S 0.00060 0.00040 0.00719 0.00741 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 8 3PY -0.00014 -0.00006 0.00025 0.00016 0.00000 9 3PZ -0.00008 0.00011 0.00003 0.00001 0.00000 10 4XX -0.00004 -0.00003 -0.00400 -0.00391 0.00000 11 4YY -0.00025 -0.00007 -0.00419 -0.00421 0.00000 12 4ZZ -0.00005 -0.00014 -0.00390 -0.00401 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00011 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00002 -0.00010 -0.00001 0.00000 0.00000 16 2 F 1S -0.00006 0.99295 0.00004 0.00000 0.00000 17 2S -0.00033 0.01943 0.00021 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00001 0.00067 0.00001 0.00000 0.00000 21 3S 0.00147 0.01595 -0.00043 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00031 -0.00009 -0.00012 0.00000 0.00000 25 4XX -0.00022 -0.00820 0.00005 0.00010 0.00000 26 4YY -0.00022 -0.00820 0.00005 -0.00010 0.00000 27 4ZZ -0.00038 -0.00850 0.00006 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 F 1S -0.00002 -0.00003 0.49651 -0.49650 0.70204 32 2S -0.00008 -0.00006 0.01002 -0.00987 0.01333 33 2PX -0.00001 0.00000 -0.00032 0.00031 -0.00037 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00001 -0.00002 -0.00003 0.00003 -0.00004 36 3S 0.00060 0.00040 0.00719 -0.00741 0.01276 37 3PX -0.00014 -0.00006 0.00025 -0.00016 -0.00023 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00008 0.00011 0.00003 -0.00001 0.00001 40 4XX -0.00025 -0.00007 -0.00419 0.00421 -0.00621 41 4YY -0.00004 -0.00003 -0.00400 0.00391 -0.00612 42 4ZZ -0.00005 -0.00014 -0.00390 0.00401 -0.00612 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00002 -0.00010 -0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S -0.00002 -0.00003 0.49651 0.49650 0.00000 47 2S -0.00008 -0.00006 0.01002 0.00987 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 49 2PY 0.00001 0.00000 0.00032 0.00031 0.00000 50 2PZ 0.00001 -0.00002 -0.00003 -0.00003 0.00000 51 3S 0.00060 0.00040 0.00719 0.00741 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 53 3PY 0.00014 0.00006 -0.00025 -0.00016 0.00000 54 3PZ -0.00008 0.00011 0.00003 0.00001 0.00000 55 4XX -0.00004 -0.00003 -0.00400 -0.00391 0.00000 56 4YY -0.00025 -0.00007 -0.00419 -0.00421 0.00000 57 4ZZ -0.00005 -0.00014 -0.00390 -0.00401 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.00011 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00002 0.00010 0.00001 0.00000 0.00000 61 5 F 1S -0.00002 -0.00003 0.49651 -0.49650 -0.70204 62 2S -0.00008 -0.00006 0.01002 -0.00987 -0.01333 63 2PX 0.00001 0.00000 0.00032 -0.00031 -0.00037 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00001 -0.00002 -0.00003 0.00003 0.00004 66 3S 0.00060 0.00040 0.00719 -0.00741 -0.01276 67 3PX 0.00014 0.00006 -0.00025 0.00016 -0.00023 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ -0.00008 0.00011 0.00003 -0.00001 -0.00001 70 4XX -0.00025 -0.00007 -0.00419 0.00421 0.00621 71 4YY -0.00004 -0.00003 -0.00400 0.00391 0.00612 72 4ZZ -0.00005 -0.00014 -0.00390 0.00401 0.00612 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ -0.00002 0.00010 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 Cl 1S 0.99602 0.00000 -0.00001 0.00000 0.00000 77 2S 0.01520 0.00004 -0.00002 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 -0.00016 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ -0.00015 0.00013 0.00001 0.00000 0.00000 81 3S -0.02082 -0.00029 -0.00123 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00049 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00004 -0.00045 -0.00004 0.00000 0.00000 85 4S 0.00003 -0.00140 -0.00058 0.00000 0.00000 86 4PX 0.00000 0.00000 0.00000 0.00000 -0.00175 87 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PZ 0.00056 0.00056 -0.00016 0.00000 0.00000 89 5XX 0.00778 0.00015 0.00110 -0.00078 0.00000 90 5YY 0.00778 0.00015 0.00110 0.00078 0.00000 91 5ZZ 0.00770 0.00083 0.00029 0.00000 0.00000 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -24.73729 -9.82093 -7.58481 -7.58481 -7.57357 1 1 F 1S 0.70204 -0.00007 0.00020 0.00000 -0.00021 2 2S 0.01333 -0.00001 0.00180 0.00000 -0.00110 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00037 -0.00005 -0.00023 0.00000 0.00003 5 2PZ -0.00004 0.00001 -0.00001 0.00000 0.00004 6 3S 0.01276 0.00020 -0.00604 0.00000 0.00456 7 3PX 0.00000 0.00000 0.00000 -0.00046 0.00000 8 3PY -0.00023 0.00164 0.00422 0.00000 -0.00064 9 3PZ 0.00001 -0.00001 0.00008 0.00000 -0.00060 10 4XX -0.00612 0.00005 0.00138 0.00000 -0.00063 11 4YY -0.00621 -0.00114 -0.00073 0.00000 -0.00106 12 4ZZ -0.00612 0.00004 0.00136 0.00000 -0.00072 13 4XY 0.00000 0.00000 0.00000 0.00080 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 15 4YZ 0.00000 -0.00009 -0.00017 0.00000 0.00078 16 2 F 1S 0.00000 -0.00007 0.00000 0.00000 -0.00051 17 2S 0.00000 0.00001 0.00000 0.00000 -0.00389 18 2PX 0.00000 0.00000 0.00000 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4XX 0.00631 56 4YY 0.04036 57 4ZZ 0.00627 58 4XY 0.00488 59 4XZ 0.00028 60 4YZ 0.00530 61 5 F 1S 1.99323 62 2S 0.95797 63 2PX 0.93595 64 2PY 1.18714 65 2PZ 1.17631 66 3S 0.97794 67 3PX 0.55658 68 3PY 0.74443 69 3PZ 0.74679 70 4XX 0.04036 71 4YY 0.00631 72 4ZZ 0.00627 73 4XY 0.00488 74 4XZ 0.00530 75 4YZ 0.00028 76 6 Cl 1S 1.99873 77 2S 1.99065 78 2PX 1.98777 79 2PY 1.98777 80 2PZ 1.99004 81 3S 1.66847 82 3PX 0.83416 83 3PY 0.83416 84 3PZ 1.06466 85 4S 0.20491 86 4PX 0.04893 87 4PY 0.04893 88 4PZ 0.23213 89 5XX 0.10102 90 5YY 0.10102 91 5ZZ 0.09142 92 5XY 0.07245 93 5XZ 0.05810 94 5YZ 0.05810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 F 9.392011 -0.029555 -0.011015 0.002836 -0.011015 -0.003506 2 F -0.029555 9.241912 -0.029555 -0.029555 -0.029555 0.143874 3 F -0.011015 -0.029555 9.392011 -0.011015 0.002836 -0.003506 4 F 0.002836 -0.029555 -0.011015 9.392011 -0.011015 -0.003506 5 F -0.011015 -0.029555 0.002836 -0.011015 9.392011 -0.003506 6 Cl -0.003506 0.143874 -0.003506 -0.003506 -0.003506 15.243567 Mulliken charges: 1 1 F -0.339755 2 F -0.267565 3 F -0.339755 4 F -0.339755 5 F -0.339755 6 Cl 1.626583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.339755 2 F -0.267565 3 F -0.339755 4 F -0.339755 5 F -0.339755 6 Cl 1.626583 Electronic spatial extent (au): = 466.9279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1198 Tot= 0.1198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9794 YY= -37.9794 ZZ= -34.7690 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0701 YY= -1.0701 ZZ= 2.1402 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4105 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1835 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1835 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.8083 YYYY= -165.8083 ZZZZ= -79.1722 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.8625 XXZZ= -40.4954 YYZZ= -40.4954 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.395895949682D+02 E-N=-3.159404629310D+03 KE= 9.552729139259D+02 Symmetry A1 KE= 6.452382739564D+02 Symmetry A2 KE= 1.273301456888D+01 Symmetry B1 KE= 1.486508127003D+02 Symmetry B2 KE= 1.486508127003D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.957992 136.912930 2 (A1)--O -24.805972 37.081095 3 (A1)--O -24.737298 37.081587 4 (B2)--O -24.737296 37.082063 5 (E)--O -24.737293 37.077417 6 (E)--O -24.737293 37.077417 7 (A1)--O -9.820933 21.595604 8 (E)--O -7.584809 20.546503 9 (E)--O -7.584809 20.546503 10 (A1)--O -7.573572 20.563671 11 (A1)--O -1.428054 3.159755 12 (A1)--O -1.271313 3.871965 13 (E)--O -1.268438 3.642895 14 (E)--O -1.268438 3.642895 15 (B2)--O -1.208205 4.050605 16 (A1)--O -0.895652 4.311127 17 (E)--O -0.681420 3.259006 18 (E)--O -0.681420 3.259006 19 (A1)--O -0.678862 3.063761 20 (E)--O -0.535101 2.990282 21 (E)--O -0.535101 2.990282 22 (B1)--O -0.534459 2.722988 23 (B2)--O -0.503515 3.308692 24 (A1)--O -0.481511 3.161158 25 (E)--O -0.447203 3.326799 26 (E)--O -0.447203 3.326799 27 (B2)--O -0.443304 3.345954 28 (E)--O -0.440580 3.482504 29 (E)--O -0.440580 3.482504 30 (A2)--O -0.403254 3.643519 31 (A1)--O -0.305046 4.029170 32 (A1)--V -0.097013 4.963748 33 (E)--V 0.037624 5.160608 34 (E)--V 0.037624 5.160608 35 (A1)--V 0.324703 2.350156 36 (E)--V 0.386608 2.047627 37 (E)--V 0.386608 2.047627 38 (A1)--V 0.393121 2.131476 39 (B1)--V 0.519098 3.194515 40 (E)--V 0.546247 3.176745 41 (E)--V 0.546247 3.176745 42 (A1)--V 0.853307 3.168122 43 (B2)--V 0.909323 3.374189 44 (B2)--V 1.067911 3.775201 45 (A1)--V 1.074034 3.963430 46 (B1)--V 1.078651 4.120385 47 (E)--V 1.089070 4.130701 48 (E)--V 1.089070 4.130701 49 (A1)--V 1.120298 4.140118 50 (E)--V 1.132012 4.145698 51 (E)--V 1.132012 4.145698 52 (B2)--V 1.188803 4.462152 53 (E)--V 1.249998 4.294007 54 (E)--V 1.249998 4.294007 55 (A1)--V 1.278390 3.697914 56 (A2)--V 1.390468 4.313495 57 (E)--V 1.407333 4.051230 58 (E)--V 1.407333 4.051230 59 (A1)--V 1.427650 3.583837 60 (B2)--V 1.446034 3.321151 61 (E)--V 1.661771 2.764603 62 (E)--V 1.661771 2.764603 63 (B1)--V 1.684643 2.718370 64 (B2)--V 1.705577 2.917617 65 (B1)--V 1.793952 2.848583 66 (E)--V 1.802365 2.848106 67 (E)--V 1.802365 2.848106 68 (A1)--V 1.831832 3.018891 69 (A2)--V 1.836598 2.860709 70 (B2)--V 1.945051 3.488129 71 (B2)--V 1.954390 3.126092 72 (A1)--V 1.963817 3.809676 73 (E)--V 1.973888 3.508057 74 (E)--V 1.973888 3.508057 75 (E)--V 1.987033 3.609992 76 (E)--V 1.987033 3.609992 77 (E)--V 2.022405 3.434459 78 (E)--V 2.022405 3.434459 79 (B1)--V 2.022888 3.440443 80 (A2)--V 2.083795 3.723387 81 (E)--V 2.116470 3.775972 82 (E)--V 2.116470 3.775972 83 (A1)--V 2.234938 5.269464 84 (E)--V 2.508794 6.343322 85 (E)--V 2.508794 6.343322 86 (A1)--V 2.696088 6.331234 87 (A1)--V 2.818729 6.180536 88 (B2)--V 3.040993 5.794097 89 (B2)--V 3.907664 10.889450 90 (A1)--V 3.913841 10.971873 91 (A1)--V 4.575369 13.727205 92 (E)--V 4.867427 13.767187 93 (E)--V 4.867427 13.767187 94 (A1)--V 6.307215 17.166091 Total kinetic energy from orbitals= 9.552729139259D+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: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99997 -24.54788 2 F 1 S Val( 2S) 1.93141 -1.31887 3 F 1 S Ryd( 3S) 0.00078 1.67532 4 F 1 S Ryd( 4S) 0.00042 3.29845 5 F 1 px Val( 2p) 1.95886 -0.45059 6 F 1 px Ryd( 3p) 0.00033 1.36190 7 F 1 py Val( 2p) 1.60451 -0.46845 8 F 1 py Ryd( 3p) 0.00048 2.73563 9 F 1 pz Val( 2p) 1.95006 -0.45144 10 F 1 pz Ryd( 3p) 0.00020 1.37578 11 F 1 dxy Ryd( 3d) 0.00233 1.88878 12 F 1 dxz Ryd( 3d) 0.00006 1.78807 13 F 1 dyz Ryd( 3d) 0.00239 1.89231 14 F 1 dx2y2 Ryd( 3d) 0.00193 2.23339 15 F 1 dz2 Ryd( 3d) 0.00069 1.98346 16 F 2 S Cor( 1S) 1.99997 -24.62673 17 F 2 S Val( 2S) 1.94052 -1.36868 18 F 2 S Ryd( 3S) 0.00684 1.35098 19 F 2 S Ryd( 4S) 0.00016 3.51929 20 F 2 px Val( 2p) 1.96533 -0.50344 21 F 2 px Ryd( 3p) 0.00054 1.33414 22 F 2 py Val( 2p) 1.96533 -0.50344 23 F 2 py Ryd( 3p) 0.00054 1.33414 24 F 2 pz Val( 2p) 1.49109 -0.51703 25 F 2 pz Ryd( 3p) 0.00023 3.11670 26 F 2 dxy Ryd( 3d) 0.00009 1.74641 27 F 2 dxz Ryd( 3d) 0.00263 1.85048 28 F 2 dyz Ryd( 3d) 0.00263 1.85048 29 F 2 dx2y2 Ryd( 3d) 0.00010 1.82790 30 F 2 dz2 Ryd( 3d) 0.00300 2.29820 31 F 3 S Cor( 1S) 1.99997 -24.54788 32 F 3 S Val( 2S) 1.93141 -1.31887 33 F 3 S Ryd( 3S) 0.00078 1.67532 34 F 3 S Ryd( 4S) 0.00042 3.29845 35 F 3 px Val( 2p) 1.60451 -0.46845 36 F 3 px Ryd( 3p) 0.00048 2.73563 37 F 3 py Val( 2p) 1.95886 -0.45059 38 F 3 py Ryd( 3p) 0.00033 1.36190 39 F 3 pz Val( 2p) 1.95006 -0.45144 40 F 3 pz Ryd( 3p) 0.00020 1.37578 41 F 3 dxy Ryd( 3d) 0.00233 1.88878 42 F 3 dxz Ryd( 3d) 0.00239 1.89231 43 F 3 dyz Ryd( 3d) 0.00006 1.78807 44 F 3 dx2y2 Ryd( 3d) 0.00193 2.23339 45 F 3 dz2 Ryd( 3d) 0.00069 1.98346 46 F 4 S Cor( 1S) 1.99997 -24.54788 47 F 4 S Val( 2S) 1.93141 -1.31887 48 F 4 S Ryd( 3S) 0.00078 1.67532 49 F 4 S Ryd( 4S) 0.00042 3.29845 50 F 4 px Val( 2p) 1.95886 -0.45059 51 F 4 px Ryd( 3p) 0.00033 1.36190 52 F 4 py Val( 2p) 1.60451 -0.46845 53 F 4 py Ryd( 3p) 0.00048 2.73563 54 F 4 pz Val( 2p) 1.95006 -0.45144 55 F 4 pz Ryd( 3p) 0.00020 1.37578 56 F 4 dxy Ryd( 3d) 0.00233 1.88878 57 F 4 dxz Ryd( 3d) 0.00006 1.78807 58 F 4 dyz Ryd( 3d) 0.00239 1.89231 59 F 4 dx2y2 Ryd( 3d) 0.00193 2.23339 60 F 4 dz2 Ryd( 3d) 0.00069 1.98346 61 F 5 S Cor( 1S) 1.99997 -24.54788 62 F 5 S Val( 2S) 1.93141 -1.31887 63 F 5 S Ryd( 3S) 0.00078 1.67532 64 F 5 S Ryd( 4S) 0.00042 3.29845 65 F 5 px Val( 2p) 1.60451 -0.46845 66 F 5 px Ryd( 3p) 0.00048 2.73563 67 F 5 py Val( 2p) 1.95886 -0.45059 68 F 5 py Ryd( 3p) 0.00033 1.36190 69 F 5 pz Val( 2p) 1.95006 -0.45144 70 F 5 pz Ryd( 3p) 0.00020 1.37578 71 F 5 dxy Ryd( 3d) 0.00233 1.88878 72 F 5 dxz Ryd( 3d) 0.00239 1.89231 73 F 5 dyz Ryd( 3d) 0.00006 1.78807 74 F 5 dx2y2 Ryd( 3d) 0.00193 2.23339 75 F 5 dz2 Ryd( 3d) 0.00069 1.98346 76 Cl 6 S Cor( 1S) 2.00000 -100.49774 77 Cl 6 S Cor( 2S) 1.99993 -11.15587 78 Cl 6 S Val( 3S) 1.73362 -0.94180 79 Cl 6 S Ryd( 4S) 0.02262 0.89728 80 Cl 6 S Ryd( 5S) 0.00004 4.27855 81 Cl 6 px Cor( 2p) 1.99998 -7.57751 82 Cl 6 px Val( 3p) 0.80673 -0.36522 83 Cl 6 px Ryd( 4p) 0.01162 0.51949 84 Cl 6 py Cor( 2p) 1.99998 -7.57751 85 Cl 6 py Val( 3p) 0.80673 -0.36522 86 Cl 6 py Ryd( 4p) 0.01162 0.51949 87 Cl 6 pz Cor( 2p) 1.99997 -7.56928 88 Cl 6 pz Val( 3p) 1.22456 -0.43356 89 Cl 6 pz Ryd( 4p) 0.01842 0.41896 90 Cl 6 dxy Ryd( 3d) 0.02815 0.66517 91 Cl 6 dxz Ryd( 3d) 0.02299 0.66511 92 Cl 6 dyz Ryd( 3d) 0.02299 0.66511 93 Cl 6 dx2y2 Ryd( 3d) 0.04611 0.95567 94 Cl 6 dz2 Ryd( 3d) 0.04733 0.90045 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.45441 1.99997 7.44483 0.00960 9.45441 F 2 -0.37899 1.99997 7.36226 0.01676 9.37899 F 3 -0.45441 1.99997 7.44483 0.00960 9.45441 F 4 -0.45441 1.99997 7.44483 0.00960 9.45441 F 5 -0.45441 1.99997 7.44483 0.00960 9.45441 Cl 6 2.19663 9.99985 4.57162 0.23189 14.80337 ======================================================================= * Total * 0.00000 19.99972 41.71322 0.28706 62.00000 Natural Population -------------------------------------------------------- Core 19.99972 ( 99.9986% of 20) Valence 41.71322 ( 99.3172% of 42) Natural Minimal Basis 61.71294 ( 99.5370% of 62) Natural Rydberg Basis 0.28706 ( 0.4630% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.93)2p( 5.51)3d( 0.01) F 2 [core]2S( 1.94)2p( 5.42)3S( 0.01)3d( 0.01) F 3 [core]2S( 1.93)2p( 5.51)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.51)3d( 0.01) F 5 [core]2S( 1.93)2p( 5.51)3d( 0.01) Cl 6 [core]3S( 1.73)3p( 2.84)4S( 0.02)3d( 0.17)4p( 0.04) 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 60.93079 1.06921 10 5 0 16 5 5 0.08 2(2) 1.90 60.93079 1.06921 10 5 0 16 5 5 0.08 3(1) 1.80 60.93079 1.06921 10 5 0 16 0 5 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99972 ( 99.999% of 20) Valence Lewis 40.93107 ( 97.455% of 42) ================== ============================ Total Lewis 60.93079 ( 98.275% of 62) ----------------------------------------------------- Valence non-Lewis 0.94840 ( 1.530% of 62) Rydberg non-Lewis 0.12081 ( 0.195% of 62) ================== ============================ Total non-Lewis 1.06921 ( 1.725% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.88175) BD ( 1) F 1 -Cl 6 ( 79.80%) 0.8933* F 1 s( 13.36%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 -0.3653 -0.0126 -0.0053 0.0000 0.0000 0.9222 0.0051 0.1198 0.0008 0.0000 0.0000 -0.0110 0.0331 0.0200 ( 20.20%) 0.4495*Cl 6 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 -0.1797 0.1520 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.7049 0.0430 0.0000 0.2564 0.1544 0.0000 0.0000 0.0355 0.5000 0.3240 2. (1.82587) BD ( 1) F 2 -Cl 6 ( 76.13%) 0.8725* F 2 s( 10.04%)p 8.94( 89.77%)d 0.02( 0.20%) 0.0000 0.3167 -0.0058 -0.0005 0.0000 0.0000 0.0000 0.0000 0.9474 0.0060 0.0000 0.0000 0.0000 0.0000 0.0443 ( 23.87%) 0.4886*Cl 6 s( 13.76%)p 3.97( 54.60%)d 2.30( 31.64%) 0.0000 0.0000 0.3530 0.1141 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6900 0.2642 0.0000 0.0000 0.0000 0.0000 0.5625 3. (1.88175) BD ( 1) F 3 -Cl 6 ( 79.80%) 0.8933* F 3 s( 13.36%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 -0.3653 -0.0126 -0.0053 0.9222 0.0051 0.0000 0.0000 0.1198 0.0008 0.0000 -0.0110 0.0000 -0.0331 0.0200 ( 20.20%) 0.4495*Cl 6 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 -0.1797 0.1520 -0.0005 0.0000 -0.7049 0.0430 0.0000 0.0000 0.0000 0.0000 0.2564 0.1544 0.0000 0.0355 0.0000 -0.5000 0.3240 4. (1.88175) BD ( 1) F 4 -Cl 6 ( 79.80%) 0.8933* F 4 s( 13.36%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 0.3653 0.0126 0.0053 0.0000 0.0000 0.9222 0.0051 -0.1198 -0.0008 0.0000 0.0000 -0.0110 -0.0331 -0.0200 ( 20.20%) 0.4495*Cl 6 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 0.1797 -0.1520 0.0005 0.0000 0.0000 0.0000 0.0000 -0.7049 0.0430 0.0000 -0.2564 -0.1544 0.0000 0.0000 0.0355 -0.5000 -0.3240 5. (1.88175) BD ( 1) F 5 -Cl 6 ( 79.80%) 0.8933* F 5 s( 13.36%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 0.3653 0.0126 0.0053 0.9222 0.0051 0.0000 0.0000 -0.1198 -0.0008 0.0000 -0.0110 0.0000 0.0331 -0.0200 ( 20.20%) 0.4495*Cl 6 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 0.1797 -0.1520 0.0005 0.0000 -0.7049 0.0430 0.0000 0.0000 0.0000 0.0000 -0.2564 -0.1544 0.0000 0.0355 0.0000 0.5000 -0.3240 6. (1.99997) CR ( 1) F 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99997) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99997) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99997) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99993) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99998) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 16. (1.99620) LP ( 1) F 1 s( 77.79%)p 0.29( 22.20%)d 0.00( 0.01%) 0.0000 0.8820 -0.0037 -0.0017 0.0000 0.0000 0.3846 -0.0002 -0.2722 0.0005 0.0000 0.0000 0.0090 0.0035 0.0029 17. (1.96108) LP ( 2) F 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0335 -0.0018 0.0000 0.0000 0.0000 18. (1.95520) LP ( 3) F 1 s( 8.85%)p10.28( 91.05%)d 0.01( 0.10%) -0.0001 0.2976 -0.0012 -0.0004 0.0000 0.0000 -0.0064 0.0013 0.9542 -0.0003 0.0000 0.0000 -0.0312 -0.0015 -0.0030 19. (1.99695) LP ( 1) F 2 s( 89.95%)p 0.11( 10.05%)d 0.00( 0.00%) 0.0000 0.9484 -0.0020 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.3170 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0013 20. (1.96776) LP ( 2) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0351 0.0000 0.0000 0.0000 21. (1.96776) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0351 0.0000 0.0000 22. (1.99620) LP ( 1) F 3 s( 77.79%)p 0.29( 22.20%)d 0.00( 0.01%) 0.0000 0.8820 -0.0037 -0.0017 0.3846 -0.0002 0.0000 0.0000 -0.2722 0.0005 0.0000 0.0090 0.0000 -0.0035 0.0029 23. (1.96108) LP ( 2) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0028 0.0000 0.0000 -0.0335 0.0000 -0.0018 0.0000 0.0000 24. (1.95520) LP ( 3) F 3 s( 8.85%)p10.28( 91.05%)d 0.01( 0.10%) -0.0001 0.2976 -0.0012 -0.0004 -0.0064 0.0013 0.0000 0.0000 0.9542 -0.0003 0.0000 -0.0312 0.0000 0.0015 -0.0030 25. (1.99620) LP ( 1) F 4 s( 77.79%)p 0.29( 22.20%)d 0.00( 0.01%) 0.0000 0.8820 -0.0037 -0.0017 0.0000 0.0000 -0.3846 0.0002 -0.2722 0.0005 0.0000 0.0000 -0.0090 0.0035 0.0029 26. (1.96108) LP ( 2) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0335 -0.0018 0.0000 0.0000 0.0000 27. (1.95520) LP ( 3) F 4 s( 8.85%)p10.28( 91.05%)d 0.01( 0.10%) -0.0001 0.2976 -0.0012 -0.0004 0.0000 0.0000 0.0064 -0.0013 0.9542 -0.0003 0.0000 0.0000 0.0312 -0.0015 -0.0030 28. (1.99620) LP ( 1) F 5 s( 77.79%)p 0.29( 22.20%)d 0.00( 0.01%) 0.0000 0.8820 -0.0037 -0.0017 -0.3846 0.0002 0.0000 0.0000 -0.2722 0.0005 0.0000 -0.0090 0.0000 -0.0035 0.0029 29. (1.96108) LP ( 2) F 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0028 0.0000 0.0000 0.0335 0.0000 -0.0018 0.0000 0.0000 30. (1.95520) LP ( 3) F 5 s( 8.85%)p10.28( 91.05%)d 0.01( 0.10%) -0.0001 0.2976 -0.0012 -0.0004 0.0064 -0.0013 0.0000 0.0000 0.9542 -0.0003 0.0000 0.0312 0.0000 0.0015 -0.0030 31. (1.99581) LP ( 1)Cl 6 s( 74.44%)p 0.34( 25.37%)d 0.00( 0.19%) 0.0000 0.0000 0.8623 0.0296 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5011 0.0511 0.0000 0.0000 0.0000 0.0000 0.0435 32. (0.00095) RY*( 1) F 1 s( 37.34%)p 1.31( 48.73%)d 0.37( 13.93%) 0.0000 -0.0004 -0.1098 0.6011 0.0000 0.0000 0.0011 -0.6768 0.0116 0.1707 0.0000 0.0000 0.3130 0.2008 -0.0317 33. (0.00066) RY*( 2) F 1 s( 70.60%)p 0.04( 3.11%)d 0.37( 26.29%) 0.0000 0.0039 0.8295 -0.1335 0.0000 0.0000 -0.0063 -0.0011 0.0058 0.1761 0.0000 0.0000 0.1492 0.4816 0.0932 34. (0.00043) RY*( 3) F 1 s( 0.00%)p 1.00( 71.55%)d 0.40( 28.45%) 0.0000 0.0000 0.0000 0.0000 -0.0155 0.8457 0.0000 0.0000 0.0000 0.0000 -0.5296 -0.0638 0.0000 0.0000 0.0000 35. (0.00022) RY*( 4) F 1 s( 1.16%)p55.99( 64.81%)d29.40( 34.03%) 0.0000 -0.0031 0.0778 0.0743 0.0000 0.0000 0.0120 0.0252 -0.0132 0.8045 0.0000 0.0000 -0.4003 -0.2120 -0.3676 36. (0.00008) RY*( 5) F 1 s( 28.80%)p 0.09( 2.67%)d 2.38( 68.53%) 37. (0.00006) RY*( 6) F 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 38. (0.00003) RY*( 7) F 1 s( 14.71%)p 0.18( 2.61%)d 5.62( 82.68%) 39. (0.00001) RY*( 8) F 1 s( 5.46%)p 6.79( 37.08%)d10.52( 57.46%) 40. (0.00002) RY*( 9) F 1 s( 0.00%)p 1.00( 28.51%)d 2.51( 71.49%) 41. (0.00001) RY*(10) F 1 s( 41.93%)p 0.98( 41.26%)d 0.40( 16.81%) 42. (0.00703) RY*( 1) F 2 s( 99.76%)p 0.00( 0.01%)d 0.00( 0.23%) 0.0000 0.0043 0.9988 0.0023 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0477 43. (0.00071) RY*( 2) F 2 s( 0.00%)p 1.00( 73.66%)d 0.36( 26.34%) 0.0000 0.0000 0.0000 0.0000 -0.0160 0.8581 0.0000 0.0000 0.0000 0.0000 0.0000 0.5132 0.0000 0.0000 0.0000 44. (0.00071) RY*( 3) F 2 s( 0.00%)p 1.00( 73.66%)d 0.36( 26.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.8581 0.0000 0.0000 0.0000 0.0000 0.5132 0.0000 0.0000 45. (0.00033) RY*( 4) F 2 s( 44.01%)p 0.92( 40.29%)d 0.36( 15.69%) 0.0000 -0.0054 0.0232 0.6630 0.0000 0.0000 0.0000 0.0000 -0.0203 0.6345 0.0000 0.0000 0.0000 0.0000 0.3962 46. (0.00010) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 47. (0.00009) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00006) RY*( 7) F 2 s( 21.02%)p 2.78( 58.33%)d 0.98( 20.66%) 49. (0.00002) RY*( 8) F 2 s( 0.00%)p 1.00( 26.46%)d 2.78( 73.54%) 50. (0.00001) RY*( 9) F 2 s( 35.23%)p 0.04( 1.55%)d 1.79( 63.23%) 51. (0.00002) RY*(10) F 2 s( 0.00%)p 1.00( 26.46%)d 2.78( 73.54%) 52. (0.00095) RY*( 1) F 3 s( 37.34%)p 1.31( 48.73%)d 0.37( 13.93%) 0.0000 -0.0004 -0.1098 0.6011 0.0011 -0.6768 0.0000 0.0000 0.0116 0.1707 0.0000 0.3130 0.0000 -0.2008 -0.0317 53. (0.00066) RY*( 2) F 3 s( 70.60%)p 0.04( 3.11%)d 0.37( 26.29%) 0.0000 0.0039 0.8295 -0.1335 -0.0063 -0.0011 0.0000 0.0000 0.0058 0.1761 0.0000 0.1492 0.0000 -0.4816 0.0932 54. (0.00043) RY*( 3) F 3 s( 0.00%)p 1.00( 71.55%)d 0.40( 28.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 0.8457 0.0000 0.0000 -0.5296 0.0000 -0.0638 0.0000 0.0000 55. (0.00022) RY*( 4) F 3 s( 1.16%)p55.99( 64.81%)d29.40( 34.03%) 0.0000 -0.0031 0.0778 0.0743 0.0120 0.0252 0.0000 0.0000 -0.0132 0.8045 0.0000 -0.4003 0.0000 0.2120 -0.3676 56. (0.00008) RY*( 5) F 3 s( 28.80%)p 0.09( 2.67%)d 2.38( 68.53%) 57. (0.00006) RY*( 6) F 3 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 58. (0.00003) RY*( 7) F 3 s( 14.71%)p 0.18( 2.61%)d 5.62( 82.68%) 59. (0.00001) RY*( 8) F 3 s( 41.93%)p 0.98( 41.26%)d 0.40( 16.81%) 60. (0.00002) RY*( 9) F 3 s( 0.00%)p 1.00( 28.51%)d 2.51( 71.49%) 61. (0.00001) RY*(10) F 3 s( 5.46%)p 6.79( 37.08%)d10.52( 57.46%) 62. (0.00095) RY*( 1) F 4 s( 37.34%)p 1.31( 48.73%)d 0.37( 13.93%) 0.0000 -0.0004 -0.1098 0.6011 0.0000 0.0000 -0.0011 0.6768 0.0116 0.1707 0.0000 0.0000 -0.3130 0.2008 -0.0317 63. (0.00066) RY*( 2) F 4 s( 70.60%)p 0.04( 3.11%)d 0.37( 26.29%) 0.0000 0.0039 0.8295 -0.1335 0.0000 0.0000 0.0063 0.0011 0.0058 0.1761 0.0000 0.0000 -0.1492 0.4816 0.0932 64. (0.00043) RY*( 3) F 4 s( 0.00%)p 1.00( 71.55%)d 0.40( 28.45%) 0.0000 0.0000 0.0000 0.0000 -0.0155 0.8457 0.0000 0.0000 0.0000 0.0000 0.5296 -0.0638 0.0000 0.0000 0.0000 65. (0.00022) RY*( 4) F 4 s( 1.16%)p55.99( 64.81%)d29.40( 34.03%) 0.0000 -0.0031 0.0778 0.0743 0.0000 0.0000 -0.0120 -0.0252 -0.0132 0.8045 0.0000 0.0000 0.4003 -0.2120 -0.3676 66. (0.00008) RY*( 5) F 4 s( 28.80%)p 0.09( 2.67%)d 2.38( 68.53%) 67. (0.00006) RY*( 6) F 4 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 68. (0.00003) RY*( 7) F 4 s( 14.71%)p 0.18( 2.61%)d 5.62( 82.68%) 69. (0.00001) RY*( 8) F 4 s( 5.46%)p 6.79( 37.08%)d10.52( 57.46%) 70. (0.00002) RY*( 9) F 4 s( 0.00%)p 1.00( 28.51%)d 2.51( 71.49%) 71. (0.00001) RY*(10) F 4 s( 41.93%)p 0.98( 41.26%)d 0.40( 16.81%) 72. (0.00095) RY*( 1) F 5 s( 37.34%)p 1.31( 48.73%)d 0.37( 13.93%) 0.0000 -0.0004 -0.1098 0.6011 -0.0011 0.6768 0.0000 0.0000 0.0116 0.1707 0.0000 -0.3130 0.0000 -0.2008 -0.0317 73. (0.00066) RY*( 2) F 5 s( 70.60%)p 0.04( 3.11%)d 0.37( 26.29%) 0.0000 0.0039 0.8295 -0.1335 0.0063 0.0011 0.0000 0.0000 0.0058 0.1761 0.0000 -0.1492 0.0000 -0.4816 0.0932 74. (0.00043) RY*( 3) F 5 s( 0.00%)p 1.00( 71.55%)d 0.40( 28.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 0.8457 0.0000 0.0000 0.5296 0.0000 -0.0638 0.0000 0.0000 75. (0.00022) RY*( 4) F 5 s( 1.16%)p55.99( 64.81%)d29.40( 34.03%) 0.0000 -0.0031 0.0778 0.0743 -0.0120 -0.0252 0.0000 0.0000 -0.0132 0.8045 0.0000 0.4003 0.0000 0.2120 -0.3676 76. (0.00008) RY*( 5) F 5 s( 28.80%)p 0.09( 2.67%)d 2.38( 68.53%) 77. (0.00006) RY*( 6) F 5 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 78. (0.00003) RY*( 7) F 5 s( 14.71%)p 0.18( 2.61%)d 5.62( 82.68%) 79. (0.00001) RY*( 8) F 5 s( 41.93%)p 0.98( 41.26%)d 0.40( 16.81%) 80. (0.00002) RY*( 9) F 5 s( 0.00%)p 1.00( 28.51%)d 2.51( 71.49%) 81. (0.00001) RY*(10) F 5 s( 5.46%)p 6.79( 37.08%)d10.52( 57.46%) 82. (0.02815) RY*( 1)Cl 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 83. (0.02167) RY*( 2)Cl 6 s( 0.00%)p 1.00( 2.47%)d39.48( 97.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0586 0.1458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9876 0.0000 0.0000 0.0000 84. (0.02167) RY*( 3)Cl 6 s( 0.00%)p 1.00( 2.47%)d39.48( 97.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0586 0.1458 0.0000 0.0000 0.0000 0.0000 0.0000 0.9876 0.0000 0.0000 85. (0.01069) RY*( 4)Cl 6 s( 0.00%)p 1.00( 97.78%)d 0.02( 2.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0527 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1489 0.0000 0.0000 86. (0.01069) RY*( 5)Cl 6 s( 0.00%)p 1.00( 97.78%)d 0.02( 2.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0527 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1489 0.0000 0.0000 0.0000 87. (0.00810) RY*( 6)Cl 6 s( 56.13%)p 0.78( 43.68%)d 0.00( 0.19%) 0.0000 0.0000 0.0501 0.7473 0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0670 -0.6575 0.0000 0.0000 0.0000 0.0000 0.0436 88. (0.00086) RY*( 7)Cl 6 s( 33.64%)p 1.20( 40.45%)d 0.77( 25.90%) 0.0000 0.0000 0.0103 0.5769 0.0593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0720 0.6319 0.0000 0.0000 0.0000 0.0000 -0.5089 89. (0.00003) RY*( 8)Cl 6 s( 99.85%)p 0.00( 0.06%)d 0.00( 0.08%) 90. (0.18747) BD*( 1) F 1 -Cl 6 ( 20.20%) 0.4495* F 1 s( 13.36%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 0.3653 0.0126 0.0053 0.0000 0.0000 -0.9222 -0.0051 -0.1198 -0.0008 0.0000 0.0000 0.0110 -0.0331 -0.0200 ( 79.80%) -0.8933*Cl 6 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 0.1797 -0.1520 0.0005 0.0000 0.0000 0.0000 0.0000 0.7049 -0.0430 0.0000 -0.2564 -0.1544 0.0000 0.0000 -0.0355 -0.5000 -0.3240 91. (0.19851) BD*( 1) F 2 -Cl 6 ( 23.87%) 0.4886* F 2 s( 10.04%)p 8.94( 89.77%)d 0.02( 0.20%) 0.0000 -0.3167 0.0058 0.0005 0.0000 0.0000 0.0000 0.0000 -0.9474 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0443 ( 76.13%) -0.8725*Cl 6 s( 13.76%)p 3.97( 54.60%)d 2.30( 31.64%) 0.0000 0.0000 -0.3530 -0.1141 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6900 -0.2642 0.0000 0.0000 0.0000 0.0000 -0.5625 92. (0.18747) BD*( 1) F 3 -Cl 6 ( 20.20%) 0.4495* F 3 s( 13.36%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 0.3653 0.0126 0.0053 -0.9222 -0.0051 0.0000 0.0000 -0.1198 -0.0008 0.0000 0.0110 0.0000 0.0331 -0.0200 ( 79.80%) -0.8933*Cl 6 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 0.1797 -0.1520 0.0005 0.0000 0.7049 -0.0430 0.0000 0.0000 0.0000 0.0000 -0.2564 -0.1544 0.0000 -0.0355 0.0000 0.5000 -0.3240 93. (0.18747) BD*( 1) F 4 -Cl 6 ( 20.20%) 0.4495* F 4 s( 13.36%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 -0.3653 -0.0126 -0.0053 0.0000 0.0000 -0.9222 -0.0051 0.1198 0.0008 0.0000 0.0000 0.0110 0.0331 0.0200 ( 79.80%) -0.8933*Cl 6 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 -0.1797 0.1520 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7049 -0.0430 0.0000 0.2564 0.1544 0.0000 0.0000 -0.0355 0.5000 0.3240 94. (0.18747) BD*( 1) F 5 -Cl 6 ( 20.20%) 0.4495* F 5 s( 13.36%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 -0.3653 -0.0126 -0.0053 -0.9222 -0.0051 0.0000 0.0000 0.1198 0.0008 0.0000 0.0110 0.0000 -0.0331 0.0200 ( 79.80%) -0.8933*Cl 6 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 -0.1797 0.1520 -0.0005 0.0000 0.7049 -0.0430 0.0000 0.0000 0.0000 0.0000 0.2564 0.1544 0.0000 -0.0355 0.0000 -0.5000 0.3240 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) F 1 -Cl 6 90.0 270.0 97.4 270.0 7.4 121.8 90.0 31.8 3. BD ( 1) F 3 -Cl 6 90.0 180.0 97.4 180.0 7.4 121.8 0.0 31.8 4. BD ( 1) F 4 -Cl 6 90.0 90.0 97.4 90.0 7.4 121.8 270.0 31.8 5. BD ( 1) F 5 -Cl 6 90.0 0.0 97.4 0.0 7.4 121.8 180.0 31.8 17. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3) F 1 -- -- 0.3 270.0 -- -- -- -- 20. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 24. LP ( 3) F 3 -- -- 0.3 180.0 -- -- -- -- 26. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 27. LP ( 3) F 4 -- -- 0.3 90.0 -- -- -- -- 29. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 30. LP ( 3) F 5 -- -- 0.3 0.0 -- -- -- -- 31. LP ( 1)Cl 6 -- -- 0.0 0.0 -- -- -- -- 90. BD*( 1) F 1 -Cl 6 90.0 270.0 97.4 270.0 7.4 121.8 90.0 31.8 92. BD*( 1) F 3 -Cl 6 90.0 180.0 97.4 180.0 7.4 121.8 0.0 31.8 93. BD*( 1) F 4 -Cl 6 90.0 90.0 97.4 90.0 7.4 121.8 270.0 31.8 94. BD*( 1) F 5 -Cl 6 90.0 0.0 97.4 0.0 7.4 121.8 180.0 31.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) F 1 -Cl 6 / 42. RY*( 1) F 2 1.32 2.09 0.048 1. BD ( 1) F 1 -Cl 6 / 88. RY*( 7)Cl 6 0.53 1.51 0.026 1. BD ( 1) F 1 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 3.30 1.03 0.053 1. BD ( 1) F 1 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 25.08 0.93 0.139 1. BD ( 1) F 1 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 9.38 1.03 0.089 1. BD ( 1) F 1 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 81.42 1.03 0.263 1. BD ( 1) F 1 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 9.38 1.03 0.089 2. BD ( 1) F 2 -Cl 6 / 35. RY*( 4) F 1 0.66 2.52 0.038 2. BD ( 1) F 2 -Cl 6 / 42. RY*( 1) F 2 4.57 2.15 0.092 2. BD ( 1) F 2 -Cl 6 / 45. RY*( 4) F 2 1.13 3.40 0.058 2. BD ( 1) F 2 -Cl 6 / 48. RY*( 7) F 2 1.50 4.10 0.073 2. BD ( 1) F 2 -Cl 6 / 55. RY*( 4) F 3 0.66 2.52 0.038 2. BD ( 1) F 2 -Cl 6 / 65. RY*( 4) F 4 0.66 2.52 0.038 2. BD ( 1) F 2 -Cl 6 / 75. RY*( 4) F 5 0.66 2.52 0.038 2. BD ( 1) F 2 -Cl 6 / 87. RY*( 6)Cl 6 0.71 1.61 0.031 2. BD ( 1) F 2 -Cl 6 / 88. RY*( 7)Cl 6 0.96 1.57 0.036 2. BD ( 1) F 2 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 40.11 1.08 0.187 2. BD ( 1) F 2 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 2.30 0.98 0.043 2. BD ( 1) F 2 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 40.11 1.08 0.187 2. BD ( 1) F 2 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 40.11 1.08 0.187 2. BD ( 1) F 2 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 40.11 1.08 0.187 3. BD ( 1) F 3 -Cl 6 / 42. RY*( 1) F 2 1.32 2.09 0.048 3. BD ( 1) F 3 -Cl 6 / 88. RY*( 7)Cl 6 0.53 1.51 0.026 3. BD ( 1) F 3 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 9.38 1.03 0.089 3. BD ( 1) F 3 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 25.08 0.93 0.139 3. BD ( 1) F 3 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 3.30 1.03 0.053 3. BD ( 1) F 3 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 9.38 1.03 0.089 3. BD ( 1) F 3 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 81.42 1.03 0.263 4. BD ( 1) F 4 -Cl 6 / 42. RY*( 1) F 2 1.32 2.09 0.048 4. BD ( 1) F 4 -Cl 6 / 88. RY*( 7)Cl 6 0.53 1.51 0.026 4. BD ( 1) F 4 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 81.42 1.03 0.263 4. BD ( 1) F 4 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 25.08 0.93 0.139 4. BD ( 1) F 4 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 9.38 1.03 0.089 4. BD ( 1) F 4 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 3.30 1.03 0.053 4. BD ( 1) F 4 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 9.38 1.03 0.089 5. BD ( 1) F 5 -Cl 6 / 42. RY*( 1) F 2 1.32 2.09 0.048 5. BD ( 1) F 5 -Cl 6 / 88. RY*( 7)Cl 6 0.53 1.51 0.026 5. BD ( 1) F 5 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 9.38 1.03 0.089 5. BD ( 1) F 5 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 25.08 0.93 0.139 5. BD ( 1) F 5 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 81.42 1.03 0.263 5. BD ( 1) F 5 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 9.38 1.03 0.089 5. BD ( 1) F 5 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 3.30 1.03 0.053 6. CR ( 1) F 1 / 85. RY*( 4)Cl 6 0.80 25.08 0.127 6. CR ( 1) F 1 / 93. BD*( 1) F 4 -Cl 6 3.15 24.81 0.262 7. CR ( 1) F 2 / 87. RY*( 6)Cl 6 0.53 25.41 0.104 7. CR ( 1) F 2 / 90. BD*( 1) F 1 -Cl 6 0.87 24.89 0.138 7. CR ( 1) F 2 / 92. BD*( 1) F 3 -Cl 6 0.87 24.89 0.138 7. CR ( 1) F 2 / 93. BD*( 1) F 4 -Cl 6 0.87 24.89 0.138 7. CR ( 1) F 2 / 94. BD*( 1) F 5 -Cl 6 0.87 24.89 0.138 8. CR ( 1) F 3 / 86. RY*( 5)Cl 6 0.80 25.08 0.127 8. CR ( 1) F 3 / 94. BD*( 1) F 5 -Cl 6 3.15 24.81 0.262 9. CR ( 1) F 4 / 85. RY*( 4)Cl 6 0.80 25.08 0.127 9. CR ( 1) F 4 / 90. BD*( 1) F 1 -Cl 6 3.15 24.81 0.262 10. CR ( 1) F 5 / 86. RY*( 5)Cl 6 0.80 25.08 0.127 10. CR ( 1) F 5 / 92. BD*( 1) F 3 -Cl 6 3.15 24.81 0.262 12. CR ( 2)Cl 6 / 91. BD*( 1) F 2 -Cl 6 2.14 11.32 0.146 16. LP ( 1) F 1 / 85. RY*( 4)Cl 6 3.56 1.65 0.068 16. LP ( 1) F 1 / 91. BD*( 1) F 2 -Cl 6 0.57 1.28 0.025 16. LP ( 1) F 1 / 93. BD*( 1) F 4 -Cl 6 7.71 1.38 0.096 17. LP ( 2) F 1 / 82. RY*( 1)Cl 6 5.15 1.12 0.068 17. LP ( 2) F 1 / 92. BD*( 1) F 3 -Cl 6 3.88 0.71 0.049 17. LP ( 2) F 1 / 94. BD*( 1) F 5 -Cl 6 3.88 0.71 0.049 18. LP ( 3) F 1 / 84. RY*( 3)Cl 6 5.78 1.18 0.074 18. LP ( 3) F 1 / 91. BD*( 1) F 2 -Cl 6 1.97 0.69 0.034 18. LP ( 3) F 1 / 93. BD*( 1) F 4 -Cl 6 5.41 0.79 0.061 19. LP ( 1) F 2 / 87. RY*( 6)Cl 6 3.23 2.05 0.073 19. LP ( 1) F 2 / 90. BD*( 1) F 1 -Cl 6 1.99 1.53 0.052 19. LP ( 1) F 2 / 92. BD*( 1) F 3 -Cl 6 1.99 1.53 0.052 19. LP ( 1) F 2 / 93. BD*( 1) F 4 -Cl 6 1.99 1.53 0.052 19. LP ( 1) F 2 / 94. BD*( 1) F 5 -Cl 6 1.99 1.53 0.052 20. LP ( 2) F 2 / 83. RY*( 2)Cl 6 3.54 1.16 0.057 20. LP ( 2) F 2 / 86. RY*( 5)Cl 6 0.70 1.04 0.024 20. LP ( 2) F 2 / 92. BD*( 1) F 3 -Cl 6 3.83 0.77 0.050 20. LP ( 2) F 2 / 94. BD*( 1) F 5 -Cl 6 3.83 0.77 0.050 21. LP ( 3) F 2 / 84. RY*( 3)Cl 6 3.54 1.16 0.057 21. LP ( 3) F 2 / 85. RY*( 4)Cl 6 0.70 1.04 0.024 21. LP ( 3) F 2 / 90. BD*( 1) F 1 -Cl 6 3.83 0.77 0.050 21. LP ( 3) F 2 / 93. BD*( 1) F 4 -Cl 6 3.83 0.77 0.050 22. LP ( 1) F 3 / 86. RY*( 5)Cl 6 3.56 1.65 0.068 22. LP ( 1) F 3 / 91. BD*( 1) F 2 -Cl 6 0.57 1.28 0.025 22. LP ( 1) F 3 / 94. BD*( 1) F 5 -Cl 6 7.71 1.38 0.096 23. LP ( 2) F 3 / 82. RY*( 1)Cl 6 5.15 1.12 0.068 23. LP ( 2) F 3 / 90. BD*( 1) F 1 -Cl 6 3.88 0.71 0.049 23. LP ( 2) F 3 / 93. BD*( 1) F 4 -Cl 6 3.88 0.71 0.049 24. LP ( 3) F 3 / 83. RY*( 2)Cl 6 5.78 1.18 0.074 24. LP ( 3) F 3 / 91. BD*( 1) F 2 -Cl 6 1.97 0.69 0.034 24. LP ( 3) F 3 / 94. BD*( 1) F 5 -Cl 6 5.41 0.79 0.061 25. LP ( 1) F 4 / 85. RY*( 4)Cl 6 3.56 1.65 0.068 25. LP ( 1) F 4 / 90. BD*( 1) F 1 -Cl 6 7.71 1.38 0.096 25. LP ( 1) F 4 / 91. BD*( 1) F 2 -Cl 6 0.57 1.28 0.025 26. LP ( 2) F 4 / 82. RY*( 1)Cl 6 5.15 1.12 0.068 26. LP ( 2) F 4 / 92. BD*( 1) F 3 -Cl 6 3.88 0.71 0.049 26. LP ( 2) F 4 / 94. BD*( 1) F 5 -Cl 6 3.88 0.71 0.049 27. LP ( 3) F 4 / 84. RY*( 3)Cl 6 5.78 1.18 0.074 27. LP ( 3) F 4 / 90. BD*( 1) F 1 -Cl 6 5.41 0.79 0.061 27. LP ( 3) F 4 / 91. BD*( 1) F 2 -Cl 6 1.97 0.69 0.034 28. LP ( 1) F 5 / 86. RY*( 5)Cl 6 3.56 1.65 0.068 28. LP ( 1) F 5 / 91. BD*( 1) F 2 -Cl 6 0.57 1.28 0.025 28. LP ( 1) F 5 / 92. BD*( 1) F 3 -Cl 6 7.71 1.38 0.096 29. LP ( 2) F 5 / 82. RY*( 1)Cl 6 5.15 1.12 0.068 29. LP ( 2) F 5 / 90. BD*( 1) F 1 -Cl 6 3.88 0.71 0.049 29. LP ( 2) F 5 / 93. BD*( 1) F 4 -Cl 6 3.88 0.71 0.049 30. LP ( 3) F 5 / 83. RY*( 2)Cl 6 5.78 1.18 0.074 30. LP ( 3) F 5 / 91. BD*( 1) F 2 -Cl 6 1.97 0.69 0.034 30. LP ( 3) F 5 / 92. BD*( 1) F 3 -Cl 6 5.41 0.79 0.061 31. LP ( 1)Cl 6 / 42. RY*( 1) F 2 0.52 2.14 0.030 31. LP ( 1)Cl 6 / 91. BD*( 1) F 2 -Cl 6 7.41 0.98 0.080 90. BD*( 1) F 1 -Cl 6 / 33. RY*( 2) F 1 0.74 1.60 0.100 90. BD*( 1) F 1 -Cl 6 / 42. RY*( 1) F 2 1.62 1.06 0.119 90. BD*( 1) F 1 -Cl 6 / 87. RY*( 6)Cl 6 1.41 0.52 0.077 90. BD*( 1) F 1 -Cl 6 / 88. RY*( 7)Cl 6 1.19 0.48 0.070 91. BD*( 1) F 2 -Cl 6 / 88. RY*( 7)Cl 6 8.91 0.58 0.204 91. BD*( 1) F 2 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 77.32 0.10 0.178 91. BD*( 1) F 2 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 77.32 0.10 0.178 91. BD*( 1) F 2 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 77.32 0.10 0.178 91. BD*( 1) F 2 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 77.32 0.10 0.178 92. BD*( 1) F 3 -Cl 6 / 42. RY*( 1) F 2 1.62 1.06 0.119 92. BD*( 1) F 3 -Cl 6 / 53. RY*( 2) F 3 0.74 1.60 0.100 92. BD*( 1) F 3 -Cl 6 / 87. RY*( 6)Cl 6 1.41 0.52 0.077 92. BD*( 1) F 3 -Cl 6 / 88. RY*( 7)Cl 6 1.19 0.48 0.070 93. BD*( 1) F 4 -Cl 6 / 42. RY*( 1) F 2 1.62 1.06 0.119 93. BD*( 1) F 4 -Cl 6 / 63. RY*( 2) F 4 0.74 1.60 0.100 93. BD*( 1) F 4 -Cl 6 / 87. RY*( 6)Cl 6 1.41 0.52 0.077 93. BD*( 1) F 4 -Cl 6 / 88. RY*( 7)Cl 6 1.19 0.48 0.070 94. BD*( 1) F 5 -Cl 6 / 42. RY*( 1) F 2 1.62 1.06 0.119 94. BD*( 1) F 5 -Cl 6 / 73. RY*( 2) F 5 0.74 1.60 0.100 94. BD*( 1) F 5 -Cl 6 / 87. RY*( 6)Cl 6 1.41 0.52 0.077 94. BD*( 1) F 5 -Cl 6 / 88. RY*( 7)Cl 6 1.19 0.48 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Cl) 1. BD ( 1) F 1 -Cl 6 1.88175 -0.76806 93(g),91(g),92(g),94(g) 90(g),42(v),88(g) 2. BD ( 1) F 2 -Cl 6 1.82587 -0.82258 90(g),92(g),93(g),94(g) 42(g),91(g),48(g),45(g) 88(g),87(g),35(v),55(v) 65(v),75(v) 3. BD ( 1) F 3 -Cl 6 1.88175 -0.76806 94(g),91(g),90(g),93(g) 92(g),42(v),88(g) 4. BD ( 1) F 4 -Cl 6 1.88175 -0.76806 90(g),91(g),92(g),94(g) 93(g),42(v),88(g) 5. BD ( 1) F 5 -Cl 6 1.88175 -0.76806 92(g),91(g),90(g),93(g) 94(g),42(v),88(g) 6. CR ( 1) F 1 1.99997 -24.54814 93(v),85(v) 7. CR ( 1) F 2 1.99997 -24.62686 90(v),92(v),93(v),94(v) 87(v) 8. CR ( 1) F 3 1.99997 -24.54814 94(v),86(v) 9. CR ( 1) F 4 1.99997 -24.54814 90(v),85(v) 10. CR ( 1) F 5 1.99997 -24.54814 92(v),86(v) 11. CR ( 1)Cl 6 2.00000 -100.49775 12. CR ( 2)Cl 6 1.99993 -11.15577 91(g) 13. CR ( 3)Cl 6 1.99998 -7.57750 14. CR ( 4)Cl 6 1.99998 -7.57750 15. CR ( 5)Cl 6 1.99997 -7.56926 16. LP ( 1) F 1 1.99620 -1.11380 93(v),85(v),91(v) 17. LP ( 2) F 1 1.96108 -0.45216 82(v),92(v),94(v) 18. LP ( 3) F 1 1.95520 -0.52717 84(v),93(v),91(v) 19. LP ( 1) F 2 1.99695 -1.26377 87(v),90(v),92(v),93(v) 94(v) 20. LP ( 2) F 2 1.96776 -0.50527 92(v),94(v),83(v),86(v) 21. LP ( 3) F 2 1.96776 -0.50527 90(v),93(v),84(v),85(v) 22. LP ( 1) F 3 1.99620 -1.11380 94(v),86(v),91(v) 23. LP ( 2) F 3 1.96108 -0.45216 82(v),90(v),93(v) 24. LP ( 3) F 3 1.95520 -0.52717 83(v),94(v),91(v) 25. LP ( 1) F 4 1.99620 -1.11380 90(v),85(v),91(v) 26. LP ( 2) F 4 1.96108 -0.45216 82(v),92(v),94(v) 27. LP ( 3) F 4 1.95520 -0.52717 84(v),90(v),91(v) 28. LP ( 1) F 5 1.99620 -1.11380 92(v),86(v),91(v) 29. LP ( 2) F 5 1.96108 -0.45216 82(v),90(v),93(v) 30. LP ( 3) F 5 1.95520 -0.52717 83(v),92(v),91(v) 31. LP ( 1)Cl 6 1.99581 -0.81803 91(g),42(v) 32. RY*( 1) F 1 0.00095 1.99447 33. RY*( 2) F 1 0.00066 1.86540 34. RY*( 3) F 1 0.00043 1.61673 35. RY*( 4) F 1 0.00022 1.69929 36. RY*( 5) F 1 0.00008 2.16248 37. RY*( 6) F 1 0.00006 1.79096 38. RY*( 7) F 1 0.00003 2.39700 39. RY*( 8) F 1 0.00001 1.98101 40. RY*( 9) F 1 0.00002 1.63262 41. RY*( 10) F 1 0.00001 3.09966 42. RY*( 1) F 2 0.00703 1.32291 43. RY*( 2) F 2 0.00071 1.58966 44. RY*( 3) F 2 0.00071 1.58966 45. RY*( 4) F 2 0.00033 2.57919 46. RY*( 5) F 2 0.00010 1.82790 47. RY*( 6) F 2 0.00009 1.74641 48. RY*( 7) F 2 0.00006 3.27835 49. RY*( 8) F 2 0.00002 1.59678 50. RY*( 9) F 2 0.00001 3.10686 51. RY*( 10) F 2 0.00002 1.59678 52. RY*( 1) F 3 0.00095 1.99447 53. RY*( 2) F 3 0.00066 1.86540 54. RY*( 3) F 3 0.00043 1.61673 55. RY*( 4) F 3 0.00022 1.69929 56. RY*( 5) F 3 0.00008 2.16248 57. RY*( 6) F 3 0.00006 1.79096 58. RY*( 7) F 3 0.00003 2.39700 59. RY*( 8) F 3 0.00001 3.09966 60. RY*( 9) F 3 0.00002 1.63262 61. RY*( 10) F 3 0.00001 1.98101 62. RY*( 1) F 4 0.00095 1.99447 63. RY*( 2) F 4 0.00066 1.86540 64. RY*( 3) F 4 0.00043 1.61673 65. RY*( 4) F 4 0.00022 1.69929 66. RY*( 5) F 4 0.00008 2.16248 67. RY*( 6) F 4 0.00006 1.79096 68. RY*( 7) F 4 0.00003 2.39700 69. RY*( 8) F 4 0.00001 1.98101 70. RY*( 9) F 4 0.00002 1.63262 71. RY*( 10) F 4 0.00001 3.09966 72. RY*( 1) F 5 0.00095 1.99447 73. RY*( 2) F 5 0.00066 1.86540 74. RY*( 3) F 5 0.00043 1.61673 75. RY*( 4) F 5 0.00022 1.69929 76. RY*( 5) F 5 0.00008 2.16248 77. RY*( 6) F 5 0.00006 1.79096 78. RY*( 7) F 5 0.00003 2.39700 79. RY*( 8) F 5 0.00001 3.09966 80. RY*( 9) F 5 0.00002 1.63262 81. RY*( 10) F 5 0.00001 1.98101 82. RY*( 1)Cl 6 0.02815 0.66517 83. RY*( 2)Cl 6 0.02167 0.65163 84. RY*( 3)Cl 6 0.02167 0.65163 85. RY*( 4)Cl 6 0.01069 0.53260 86. RY*( 5)Cl 6 0.01069 0.53260 87. RY*( 6)Cl 6 0.00810 0.78609 88. RY*( 7)Cl 6 0.00086 0.74565 89. RY*( 8)Cl 6 0.00003 4.28212 90. BD*( 1) F 1 -Cl 6 0.18747 0.26208 93(g),92(g),94(g),91(g) 42(v),87(g),88(g),33(g) 91. BD*( 1) F 2 -Cl 6 0.19851 0.16239 90(g),92(g),93(g),94(g) 88(g) 92. BD*( 1) F 3 -Cl 6 0.18747 0.26208 94(g),93(g),90(g),91(g) 42(v),87(g),88(g),53(g) 93. BD*( 1) F 4 -Cl 6 0.18747 0.26208 90(g),92(g),94(g),91(g) 42(v),87(g),88(g),63(g) 94. BD*( 1) F 5 -Cl 6 0.18747 0.26208 92(g),93(g),90(g),91(g) 42(v),87(g),88(g),73(g) ------------------------------- Total Lewis 60.93079 ( 98.2755%) Valence non-Lewis 0.94840 ( 1.5297%) Rydberg non-Lewis 0.12081 ( 0.1949%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.100745163 0.026549662 2 9 0.000000000 0.000000000 0.044082325 3 9 -0.100745163 0.000000000 0.026549662 4 9 0.000000000 -0.100745163 0.026549662 5 9 0.100745163 0.000000000 0.026549662 6 17 0.000000000 0.000000000 -0.150280974 ------------------------------------------------------------------- Cartesian Forces: Max 0.150280974 RMS 0.061439000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100745163 RMS 0.048346298 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.07051 0.08422 0.11708 0.13545 0.13545 Eigenvalues --- 0.18668 0.25000 0.57486 0.57486 0.57486 Eigenvalues --- 0.57486 0.57486 RFO step: Lambda=-9.88533133D-02 EMin= 7.05060093D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.06108264 RMS(Int)= 0.00434197 Iteration 2 RMS(Cart)= 0.00374491 RMS(Int)= 0.00244955 Iteration 3 RMS(Cart)= 0.00001300 RMS(Int)= 0.00244951 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00244951 ClnCor: largest displacement from symmetrization is 5.23D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96687 0.10075 0.00000 0.08966 0.09433 3.06120 R2 2.96687 0.04408 0.00000 0.03923 0.03911 3.00598 R3 2.96687 0.10075 0.00000 0.08966 0.09433 3.06120 R4 2.96687 0.10075 0.00000 0.08966 0.09433 3.06120 R5 2.96687 0.10075 0.00000 0.08966 0.09433 3.06120 A1 1.57080 -0.01432 0.00000 -0.05502 -0.05992 1.51087 A2 1.57080 0.00000 0.00000 0.00000 -0.00359 1.56721 A3 1.57080 0.00000 0.00000 0.00000 -0.00359 1.56721 A4 1.57080 -0.01575 0.00000 -0.06304 -0.05992 1.51087 A5 1.57080 -0.02148 0.00000 -0.06907 -0.05992 1.51087 A6 1.57080 -0.03151 0.00000 -0.08468 -0.05992 1.51087 A7 1.57080 0.00000 0.00000 0.00000 -0.00359 1.56721 A8 1.57080 0.00000 0.00000 0.00000 -0.00359 1.56721 A9 3.14159 -0.03580 0.00000 -0.12409 -0.11985 3.02174 A10 3.14159 0.00000 0.00000 0.00000 -0.00717 3.13442 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.04726 0.00000 -0.14771 -0.11963 3.02196 D1 -1.57080 0.01432 0.00000 0.05502 0.05982 -1.51098 D2 1.57080 -0.01432 0.00000 -0.05502 -0.05982 1.51098 D3 1.57080 -0.01575 0.00000 -0.06304 -0.05982 1.51098 D4 1.57080 -0.02148 0.00000 -0.06907 -0.05982 1.51098 Item Value Threshold Converged? Maximum Force 0.100745 0.000450 NO RMS Force 0.048346 0.000300 NO Maximum Displacement 0.144457 0.001800 NO RMS Displacement 0.057560 0.001200 NO Predicted change in Energy=-4.567871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.617008 -0.207332 2 9 0 0.000000 0.000000 1.286347 3 9 0 -1.617008 0.000000 -0.207332 4 9 0 0.000000 -1.617008 -0.207332 5 9 0 1.617008 0.000000 -0.207332 6 17 0 0.000000 0.000000 -0.304346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.201316 0.000000 3 F 2.286795 2.201316 0.000000 4 F 3.234017 2.201316 2.286795 0.000000 5 F 2.286795 2.201316 3.234017 2.286795 0.000000 6 Cl 1.619916 1.590694 1.619916 1.619916 1.619916 6 6 Cl 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 9 0 0.000000 1.617008 0.190224 2 9 0 0.000000 0.000000 -1.303455 3 9 0 1.617008 0.000000 0.190224 4 9 0 0.000000 -1.617008 0.190224 5 9 0 -1.617008 0.000000 0.190224 6 17 0 0.000000 0.000000 0.287238 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6818160 3.6818160 2.5434050 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 430.1903576249 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.94D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_ClF5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 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=12585214. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.967143452 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.049693151 0.008089474 2 9 0.000000000 0.000000000 0.039181057 3 9 -0.049693151 0.000000000 0.008089474 4 9 0.000000000 -0.049693151 0.008089474 5 9 0.049693151 0.000000000 0.008089474 6 17 0.000000000 0.000000000 -0.071538951 ------------------------------------------------------------------- Cartesian Forces: Max 0.071538951 RMS 0.030543568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050088422 RMS 0.023731676 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.07D-02 DEPred=-4.57D-02 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2259D-01 Trust test= 8.90D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07566 0.11280 0.13108 0.13476 0.14161 Eigenvalues --- 0.19246 0.24952 0.42147 0.57486 0.57486 Eigenvalues --- 0.57486 0.60028 RFO step: Lambda=-1.01912595D-02 EMin= 7.56626382D-02 Quartic linear search produced a step of 0.90324. Iteration 1 RMS(Cart)= 0.06591846 RMS(Int)= 0.00181865 Iteration 2 RMS(Cart)= 0.00074463 RMS(Int)= 0.00171687 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00171687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00171687 ClnCor: largest displacement from symmetrization is 7.86D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06120 0.05009 0.08520 0.05717 0.13598 3.19718 R2 3.00598 0.03918 0.03532 0.08023 0.11535 3.12132 R3 3.06120 0.05009 0.08520 0.05717 0.13598 3.19718 R4 3.06120 0.05009 0.08520 0.05717 0.13598 3.19718 R5 3.06120 0.05009 0.08520 0.05717 0.13598 3.19718 A1 1.51087 -0.00283 -0.05413 0.02750 -0.01929 1.49158 A2 1.56721 -0.00033 -0.00324 0.00114 -0.00268 1.56453 A3 1.56721 -0.00041 -0.00324 0.00135 -0.00268 1.56453 A4 1.51087 -0.00313 -0.05413 0.04365 -0.01929 1.49158 A5 1.51087 -0.00425 -0.05413 0.04731 -0.01929 1.49158 A6 1.51087 -0.00622 -0.05413 0.06758 -0.01929 1.49158 A7 1.56721 -0.00054 -0.00324 0.01036 -0.00268 1.56453 A8 1.56721 -0.00068 -0.00324 0.00940 -0.00268 1.56453 A9 3.02174 -0.00709 -0.10825 0.07481 -0.03859 2.98316 A10 3.13442 -0.00075 -0.00648 0.00249 -0.00535 3.12907 A11 3.14159 -0.00008 0.00000 0.00181 0.00000 3.14159 A12 3.02196 -0.00932 -0.10806 0.11128 -0.03831 2.98365 D1 -1.51098 0.00282 0.05403 -0.02748 0.01915 -1.49183 D2 1.51098 -0.00281 -0.05403 0.02747 -0.01915 1.49183 D3 1.51098 -0.00310 -0.05403 0.04311 -0.01915 1.49183 D4 1.51098 -0.00422 -0.05403 0.04684 -0.01915 1.49183 Item Value Threshold Converged? Maximum Force 0.050088 0.000450 NO RMS Force 0.023732 0.000300 NO Maximum Displacement 0.131453 0.001800 NO RMS Displacement 0.061579 0.001200 NO Predicted change in Energy=-1.363178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.686570 -0.192132 2 9 0 0.000000 0.000000 1.325714 3 9 0 -1.686570 0.000000 -0.192132 4 9 0 0.000000 -1.686570 -0.192132 5 9 0 1.686570 0.000000 -0.192132 6 17 0 0.000000 0.000000 -0.326018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.269003 0.000000 3 F 2.385171 2.269003 0.000000 4 F 3.373141 2.269003 2.385171 0.000000 5 F 2.385171 2.269003 3.373141 2.385171 0.000000 6 Cl 1.691876 1.651732 1.691876 1.691876 1.691876 6 6 Cl 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 9 0 0.000000 1.686570 0.183622 2 9 0 0.000000 0.000000 -1.334224 3 9 0 1.686570 0.000000 0.183622 4 9 0 0.000000 -1.686570 0.183622 5 9 0 -1.686570 0.000000 0.183622 6 17 0 0.000000 0.000000 0.317508 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4149630 3.4149630 2.3379284 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 413.2971615452 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.15D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_ClF5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 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=12585214. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.983572447 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.003304519 -0.000072588 2 9 0.000000000 0.000000000 0.001751557 3 9 -0.003304519 0.000000000 -0.000072588 4 9 0.000000000 -0.003304519 -0.000072588 5 9 0.003304519 0.000000000 -0.000072588 6 17 0.000000000 0.000000000 -0.001461204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003304519 RMS 0.001648291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003288411 RMS 0.001504288 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.64D-02 DEPred=-1.36D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 8.4853D-01 9.1607D-01 Trust test= 1.21D+00 RLast= 3.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07543 0.11165 0.12721 0.13403 0.14085 Eigenvalues --- 0.19415 0.24917 0.33833 0.57486 0.57486 Eigenvalues --- 0.57486 0.59536 RFO step: Lambda=-3.30741939D-05 EMin= 7.54267221D-02 Quartic linear search produced a step of 0.07701. Iteration 1 RMS(Cart)= 0.00622660 RMS(Int)= 0.00002003 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00001807 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001807 ClnCor: largest displacement from symmetrization is 2.65D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19718 0.00329 0.01047 0.00161 0.01197 3.20915 R2 3.12132 0.00175 0.00888 -0.00122 0.00766 3.12898 R3 3.19718 0.00329 0.01047 0.00161 0.01197 3.20915 R4 3.19718 0.00329 0.01047 0.00161 0.01197 3.20915 R5 3.19718 0.00329 0.01047 0.00161 0.01197 3.20915 A1 1.49158 0.00019 -0.00149 0.00318 0.00193 1.49351 A2 1.56453 0.00003 -0.00021 0.00058 0.00030 1.56483 A3 1.56453 0.00004 -0.00021 0.00059 0.00030 1.56483 A4 1.49158 0.00021 -0.00149 0.00375 0.00193 1.49351 A5 1.49158 0.00029 -0.00149 0.00384 0.00193 1.49351 A6 1.49158 0.00042 -0.00149 0.00451 0.00193 1.49351 A7 1.56453 0.00005 -0.00021 0.00061 0.00030 1.56483 A8 1.56453 0.00006 -0.00021 0.00063 0.00030 1.56483 A9 2.98316 0.00048 -0.00297 0.00701 0.00386 2.98701 A10 3.12907 0.00007 -0.00041 0.00117 0.00060 3.12967 A11 3.14159 0.00001 0.00000 0.00005 0.00000 3.14159 A12 2.98365 0.00063 -0.00295 0.00819 0.00382 2.98747 D1 -1.49183 -0.00019 0.00147 -0.00314 -0.00191 -1.49374 D2 1.49183 0.00019 -0.00147 0.00314 0.00191 1.49374 D3 1.49183 0.00021 -0.00147 0.00371 0.00191 1.49374 D4 1.49183 0.00029 -0.00147 0.00380 0.00191 1.49374 Item Value Threshold Converged? Maximum Force 0.003288 0.000450 NO RMS Force 0.001504 0.000300 NO Maximum Displacement 0.012413 0.001800 NO RMS Displacement 0.006013 0.001200 NO Predicted change in Energy=-7.311150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.693139 -0.193276 2 9 0 0.000000 0.000000 1.331386 3 9 0 -1.693139 0.000000 -0.193276 4 9 0 0.000000 -1.693139 -0.193276 5 9 0 1.693139 0.000000 -0.193276 6 17 0 0.000000 0.000000 -0.324399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.278446 0.000000 3 F 2.394460 2.278446 0.000000 4 F 3.386278 2.278446 2.394460 0.000000 5 F 2.394460 2.278446 3.386278 2.394460 0.000000 6 Cl 1.698209 1.655785 1.698209 1.698209 1.698209 6 6 Cl 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 9 0 0.000000 1.693139 0.185369 2 9 0 0.000000 0.000000 -1.339293 3 9 0 1.693139 0.000000 0.185369 4 9 0 0.000000 -1.693139 0.185369 5 9 0 -1.693139 0.000000 0.185369 6 17 0 0.000000 0.000000 0.316492 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3891421 3.3891421 2.3198234 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.7727508652 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.19D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_ClF5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. 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. SCF Done: E(RB3LYP) = -958.983660372 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000190201 0.000111286 2 9 0.000000000 0.000000000 -0.001199638 3 9 -0.000190201 0.000000000 0.000111286 4 9 0.000000000 -0.000190201 0.000111286 5 9 0.000190201 0.000000000 0.000111286 6 17 0.000000000 0.000000000 0.000754494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199638 RMS 0.000349812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001199638 RMS 0.000284242 Search for a local minimum. Step number 4 out of a maximum of 31 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 4 DE= -8.79D-05 DEPred=-7.31D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 1.4270D+00 7.8869D-02 Trust test= 1.20D+00 RLast= 2.63D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07555 0.11265 0.13064 0.13461 0.14755 Eigenvalues --- 0.19877 0.24921 0.26648 0.57486 0.57486 Eigenvalues --- 0.57486 0.60227 RFO step: Lambda=-2.96179204D-06 EMin= 7.55539484D-02 Quartic linear search produced a step of -0.01172. Iteration 1 RMS(Cart)= 0.00061416 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.70D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20915 0.00020 -0.00014 0.00057 0.00041 3.20956 R2 3.12898 -0.00120 -0.00009 -0.00176 -0.00185 3.12713 R3 3.20915 0.00020 -0.00014 0.00057 0.00041 3.20956 R4 3.20915 0.00020 -0.00014 0.00057 0.00041 3.20956 R5 3.20915 0.00020 -0.00014 0.00057 0.00041 3.20956 A1 1.49351 -0.00006 -0.00002 -0.00031 -0.00034 1.49317 A2 1.56483 -0.00001 0.00000 -0.00007 -0.00005 1.56478 A3 1.56483 -0.00001 0.00000 -0.00007 -0.00005 1.56478 A4 1.49351 -0.00006 -0.00002 -0.00032 -0.00034 1.49317 A5 1.49351 -0.00008 -0.00002 -0.00033 -0.00034 1.49317 A6 1.49351 -0.00012 -0.00002 -0.00035 -0.00034 1.49317 A7 1.56483 -0.00001 0.00000 -0.00003 -0.00005 1.56478 A8 1.56483 -0.00002 0.00000 -0.00004 -0.00005 1.56478 A9 2.98701 -0.00014 -0.00005 -0.00063 -0.00067 2.98634 A10 3.12967 -0.00002 -0.00001 -0.00013 -0.00010 3.12957 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 2.98747 -0.00018 -0.00004 -0.00067 -0.00067 2.98681 D1 -1.49374 0.00006 0.00002 0.00030 0.00033 -1.49340 D2 1.49374 -0.00006 -0.00002 -0.00030 -0.00033 1.49340 D3 1.49374 -0.00006 -0.00002 -0.00032 -0.00033 1.49340 D4 1.49374 -0.00008 -0.00002 -0.00033 -0.00033 1.49340 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.002308 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-1.492422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.693312 -0.192935 2 9 0 0.000000 0.000000 1.330165 3 9 0 -1.693312 0.000000 -0.192935 4 9 0 0.000000 -1.693312 -0.192935 5 9 0 1.693312 0.000000 -0.192935 6 17 0 0.000000 0.000000 -0.324643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.277529 0.000000 3 F 2.394704 2.277529 0.000000 4 F 3.386624 2.277529 2.394704 0.000000 5 F 2.394704 2.277529 3.386624 2.394704 0.000000 6 Cl 1.698426 1.654807 1.698426 1.698426 1.698426 6 6 Cl 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 9 0 0.000000 1.693312 0.184982 2 9 0 0.000000 0.000000 -1.338118 3 9 0 1.693312 0.000000 0.184982 4 9 0 0.000000 -1.693312 0.184982 5 9 0 -1.693312 0.000000 0.184982 6 17 0 0.000000 0.000000 0.316690 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3901442 3.3901442 2.3193498 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.7976104115 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.19D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_ClF5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. 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. SCF Done: E(RB3LYP) = -958.983662553 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000107120 -0.000012479 2 9 0.000000000 0.000000000 -0.000713897 3 9 -0.000107120 0.000000000 -0.000012479 4 9 0.000000000 -0.000107120 -0.000012479 5 9 0.000107120 0.000000000 -0.000012479 6 17 0.000000000 0.000000000 0.000763813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763813 RMS 0.000251615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713897 RMS 0.000163170 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.18D-06 DEPred=-1.49D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-03 DXNew= 1.4270D+00 7.2858D-03 Trust test= 1.46D+00 RLast= 2.43D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.07574 0.11347 0.13236 0.13546 0.16570 Eigenvalues --- 0.20029 0.24906 0.27320 0.28762 0.57486 Eigenvalues --- 0.57486 0.57486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.18805091D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90359 -0.90359 Iteration 1 RMS(Cart)= 0.00060819 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.63D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20956 0.00011 0.00037 0.00026 0.00063 3.21019 R2 3.12713 -0.00071 -0.00167 -0.00144 -0.00311 3.12402 R3 3.20956 0.00011 0.00037 0.00026 0.00063 3.21019 R4 3.20956 0.00011 0.00037 0.00026 0.00063 3.21019 R5 3.20956 0.00011 0.00037 0.00026 0.00063 3.21019 A1 1.49317 0.00001 -0.00030 0.00049 0.00020 1.49337 A2 1.56478 0.00000 -0.00005 0.00009 0.00003 1.56481 A3 1.56478 0.00000 -0.00005 0.00009 0.00003 1.56481 A4 1.49317 0.00001 -0.00030 0.00053 0.00020 1.49337 A5 1.49317 0.00002 -0.00030 0.00053 0.00020 1.49337 A6 1.49317 0.00003 -0.00030 0.00057 0.00020 1.49337 A7 1.56478 0.00000 -0.00005 0.00007 0.00003 1.56481 A8 1.56478 0.00000 -0.00005 0.00008 0.00003 1.56481 A9 2.98634 0.00003 -0.00061 0.00102 0.00040 2.98675 A10 3.12957 0.00000 -0.00009 0.00018 0.00006 3.12963 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 2.98681 0.00004 -0.00060 0.00109 0.00040 2.98721 D1 -1.49340 -0.00001 0.00030 -0.00049 -0.00020 -1.49360 D2 1.49340 0.00001 -0.00030 0.00049 0.00020 1.49360 D3 1.49340 0.00001 -0.00030 0.00052 0.00020 1.49360 D4 1.49340 0.00002 -0.00030 0.00053 0.00020 1.49360 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.002143 0.001800 NO RMS Displacement 0.000615 0.001200 YES Predicted change in Energy=-1.273133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.693671 -0.192737 2 9 0 0.000000 0.000000 1.329031 3 9 0 -1.693671 0.000000 -0.192737 4 9 0 0.000000 -1.693671 -0.192737 5 9 0 1.693671 0.000000 -0.192737 6 17 0 0.000000 0.000000 -0.324129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.276905 0.000000 3 F 2.395212 2.276905 0.000000 4 F 3.387342 2.276905 2.395212 0.000000 5 F 2.395212 2.276905 3.387342 2.395212 0.000000 6 Cl 1.698760 1.653160 1.698760 1.698760 1.698760 6 6 Cl 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 9 0 0.000000 1.693671 0.184875 2 9 0 0.000000 0.000000 -1.336893 3 9 0 1.693671 0.000000 0.184875 4 9 0 0.000000 -1.693671 0.184875 5 9 0 -1.693671 0.000000 0.184875 6 17 0 0.000000 0.000000 0.316267 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3907900 3.3907900 2.3183665 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.8090007001 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.19D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_ClF5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. 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. SCF Done: E(RB3LYP) = -958.983663986 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000003374 -0.000040128 2 9 0.000000000 0.000000000 -0.000068633 3 9 -0.000003374 0.000000000 -0.000040128 4 9 0.000000000 -0.000003374 -0.000040128 5 9 0.000003374 0.000000000 -0.000040128 6 17 0.000000000 0.000000000 0.000229145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229145 RMS 0.000059491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076929 RMS 0.000032574 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.43D-06 DEPred=-1.27D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-03 DXNew= 1.4270D+00 1.0365D-02 Trust test= 1.13D+00 RLast= 3.46D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.07549 0.11284 0.13135 0.13487 0.14599 Eigenvalues --- 0.18718 0.24913 0.27878 0.30433 0.57486 Eigenvalues --- 0.57486 0.57486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.42095509D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41107 -0.82417 0.41310 Iteration 1 RMS(Cart)= 0.00014758 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 5.35D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21019 0.00000 0.00009 -0.00002 0.00007 3.21026 R2 3.12402 -0.00007 -0.00052 -0.00001 -0.00053 3.12349 R3 3.21019 0.00000 0.00009 -0.00002 0.00007 3.21026 R4 3.21019 0.00000 0.00009 -0.00002 0.00007 3.21026 R5 3.21019 0.00000 0.00009 -0.00002 0.00007 3.21026 A1 1.49337 0.00002 0.00022 0.00000 0.00022 1.49359 A2 1.56481 0.00000 0.00003 0.00000 0.00003 1.56485 A3 1.56481 0.00000 0.00003 0.00000 0.00003 1.56485 A4 1.49337 0.00003 0.00022 0.00000 0.00022 1.49359 A5 1.49337 0.00004 0.00022 0.00000 0.00022 1.49359 A6 1.49337 0.00005 0.00022 0.00000 0.00022 1.49359 A7 1.56481 0.00001 0.00003 0.00000 0.00003 1.56485 A8 1.56481 0.00001 0.00003 0.00000 0.00003 1.56485 A9 2.98675 0.00006 0.00044 0.00000 0.00044 2.98719 A10 3.12963 0.00001 0.00007 0.00000 0.00007 3.12970 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 2.98721 0.00008 0.00044 0.00000 0.00044 2.98765 D1 -1.49360 -0.00002 -0.00022 0.00000 -0.00022 -1.49382 D2 1.49360 0.00002 0.00022 0.00000 0.00022 1.49382 D3 1.49360 0.00003 0.00022 0.00000 0.00022 1.49382 D4 1.49360 0.00003 0.00022 0.00000 0.00022 1.49382 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-6.585470D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.6988 -DE/DX = 0.0 ! ! R2 R(2,6) 1.6532 -DE/DX = -0.0001 ! ! R3 R(3,6) 1.6988 -DE/DX = 0.0 ! ! R4 R(4,6) 1.6988 -DE/DX = 0.0 ! ! R5 R(5,6) 1.6988 -DE/DX = 0.0 ! ! A1 A(1,6,2) 85.564 -DE/DX = 0.0 ! ! A2 A(1,6,3) 89.6572 -DE/DX = 0.0 ! ! A3 A(1,6,5) 89.6572 -DE/DX = 0.0 ! ! A4 A(2,6,3) 85.564 -DE/DX = 0.0 ! ! A5 A(2,6,4) 85.564 -DE/DX = 0.0 ! ! A6 A(2,6,5) 85.564 -DE/DX = 0.0001 ! ! A7 A(3,6,4) 89.6572 -DE/DX = 0.0 ! ! A8 A(4,6,5) 89.6572 -DE/DX = 0.0 ! ! A9 L(1,6,4,2,-1) 171.128 -DE/DX = 0.0001 ! ! A10 L(3,6,5,1,-1) 179.3145 -DE/DX = 0.0 ! ! A11 L(1,6,4,2,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(3,6,5,1,-2) 171.1544 -DE/DX = 0.0001 ! ! D1 D(1,6,3,2) -85.5772 -DE/DX = 0.0 ! ! D2 D(1,6,5,2) 85.5772 -DE/DX = 0.0 ! ! D3 D(2,6,4,3) 85.5772 -DE/DX = 0.0 ! ! D4 D(2,6,5,4) 85.5772 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.693671 -0.192737 2 9 0 0.000000 0.000000 1.329031 3 9 0 -1.693671 0.000000 -0.192737 4 9 0 0.000000 -1.693671 -0.192737 5 9 0 1.693671 0.000000 -0.192737 6 17 0 0.000000 0.000000 -0.324129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.276905 0.000000 3 F 2.395212 2.276905 0.000000 4 F 3.387342 2.276905 2.395212 0.000000 5 F 2.395212 2.276905 3.387342 2.395212 0.000000 6 Cl 1.698760 1.653160 1.698760 1.698760 1.698760 6 6 Cl 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 9 0 0.000000 1.693671 0.184875 2 9 0 0.000000 0.000000 -1.336893 3 9 0 1.693671 0.000000 0.184875 4 9 0 0.000000 -1.693671 0.184875 5 9 0 -1.693671 0.000000 0.184875 6 17 0 0.000000 0.000000 0.316267 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3907900 3.3907900 2.3183665 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.96240 -24.79126 -24.74126 -24.74126 -24.74126 Alpha occ. eigenvalues -- -24.74126 -9.82808 -7.59110 -7.59110 -7.58391 Alpha occ. eigenvalues -- -1.35486 -1.22813 -1.22418 -1.22418 -1.18773 Alpha occ. eigenvalues -- -0.93082 -0.65790 -0.65790 -0.65255 -0.50614 Alpha occ. eigenvalues -- -0.50614 -0.49494 -0.47912 -0.45590 -0.43561 Alpha occ. eigenvalues -- -0.43561 -0.43439 -0.42490 -0.42490 -0.40587 Alpha occ. eigenvalues -- -0.37282 Alpha virt. eigenvalues -- -0.16324 -0.08660 -0.08660 0.30510 0.36987 Alpha virt. eigenvalues -- 0.36987 0.44828 0.49981 0.55218 0.55218 Alpha virt. eigenvalues -- 0.74765 0.75433 1.02867 1.04959 1.09062 Alpha virt. eigenvalues -- 1.09062 1.09105 1.12117 1.12326 1.12326 Alpha virt. eigenvalues -- 1.17108 1.24790 1.24790 1.27844 1.36304 Alpha virt. eigenvalues -- 1.40040 1.40040 1.44671 1.46931 1.70950 Alpha virt. eigenvalues -- 1.71552 1.71552 1.73276 1.79418 1.79418 Alpha virt. eigenvalues -- 1.81383 1.82017 1.82522 1.84390 1.84390 Alpha virt. eigenvalues -- 1.87750 1.88927 1.88927 1.93285 1.93570 Alpha virt. eigenvalues -- 1.95437 1.95510 1.95836 1.95836 2.04459 Alpha virt. eigenvalues -- 2.07054 2.07054 2.24806 2.24806 2.57190 Alpha virt. eigenvalues -- 2.70781 2.88184 3.79153 3.83226 4.32061 Alpha virt. eigenvalues -- 4.32061 4.38069 6.41209 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.96240 -24.79126 -24.74126 -24.74126 -24.74126 1 1 F 1S -0.00004 0.00001 0.49657 0.49650 0.70209 2 2S -0.00016 0.00010 0.01014 0.00975 0.01340 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00002 -0.00002 -0.00029 -0.00022 -0.00028 5 2PZ 0.00002 -0.00004 0.00002 0.00003 0.00002 6 3S 0.00077 -0.00019 0.00649 0.00757 0.01217 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00025 0.00007 0.00024 0.00000 -0.00031 9 3PZ -0.00007 0.00017 0.00002 -0.00003 0.00004 10 4XX -0.00011 0.00009 -0.00381 -0.00398 -0.00601 11 4YY -0.00017 0.00002 -0.00389 -0.00412 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0.00000 0.43414 70 4XX 0.01167 0.00000 0.00000 0.00000 0.00424 71 4YY -0.00062 0.00000 0.00000 0.00000 0.00001 72 4ZZ -0.00047 0.00000 0.00000 0.00000 0.00003 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 Cl 1S -0.00003 -0.00002 0.00000 0.00000 0.00000 77 2S 0.00134 0.00122 0.00000 0.00013 -0.00014 78 2PX 0.00024 -0.00373 0.00000 -0.00004 -0.00024 79 2PY 0.00000 0.00000 -0.00008 0.00000 0.00000 80 2PZ -0.00004 -0.00018 0.00000 0.00001 0.00000 81 3S -0.02574 -0.01723 0.00000 -0.00149 0.00286 82 3PX -0.01561 0.08500 0.00000 0.00086 0.00831 83 3PY 0.00000 0.00000 0.00273 0.00000 0.00000 84 3PZ 0.00121 0.00498 0.00000 -0.00144 0.00012 85 4S -0.02874 -0.03281 0.00000 -0.00215 0.00006 86 4PX -0.02923 -0.00500 0.00000 0.00277 0.00003 87 4PY 0.00000 0.00000 0.02052 0.00000 0.00000 88 4PZ 0.00021 0.00256 0.00000 0.01244 0.00016 89 5XX 0.00560 0.03272 0.00000 0.00055 0.00247 90 5YY 0.00018 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0.00039 0.00000 89 5XX -0.00004 -0.00005 0.00000 0.00003 0.00000 90 5YY 0.00001 -0.00001 0.00000 0.00000 0.00000 91 5ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 92 5XY 0.00000 0.00000 0.00048 0.00000 0.00000 93 5XZ -0.00001 0.00001 0.00000 0.00038 0.00000 94 5YZ 0.00000 0.00000 0.00001 0.00000 0.00001 76 77 78 79 80 76 6 Cl 1S 2.16364 77 2S -0.16765 2.41915 78 2PX 0.00000 0.00000 2.06493 79 2PY 0.00000 0.00000 0.00000 2.06493 80 2PZ 0.00000 0.00000 0.00000 0.00000 2.09218 81 3S 0.00107 -0.20839 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.06645 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.06645 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09097 85 4S 0.00167 -0.05469 0.00000 0.00000 0.00000 86 4PX 0.00000 0.00000 -0.00219 0.00000 0.00000 87 4PY 0.00000 0.00000 0.00000 -0.00219 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00533 89 5XX 0.00004 -0.00020 0.00000 0.00000 0.00000 90 5YY 0.00004 -0.00020 0.00000 0.00000 0.00000 91 5ZZ 0.00006 -0.00513 0.00000 0.00000 0.00000 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 1.79224 82 3PX 0.00000 0.68334 83 3PY 0.00000 0.00000 0.68334 84 3PZ 0.00000 0.00000 0.00000 0.88715 85 4S 0.35231 0.00000 0.00000 0.00000 0.24289 86 4PX 0.00000 0.03118 0.00000 0.00000 0.00000 87 4PY 0.00000 0.00000 0.03118 0.00000 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.11584 0.00000 89 5XX -0.04665 0.00000 0.00000 0.00000 -0.02070 90 5YY -0.04665 0.00000 0.00000 0.00000 -0.02070 91 5ZZ 0.01381 0.00000 0.00000 0.00000 0.01124 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PX 0.05633 87 4PY 0.00000 0.05633 88 4PZ 0.00000 0.00000 0.09872 89 5XX 0.00000 0.00000 0.00000 0.04610 90 5YY 0.00000 0.00000 0.00000 -0.00636 0.04610 91 5ZZ 0.00000 0.00000 0.00000 -0.00583 -0.00583 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 5ZZ 0.03118 92 5XY 0.00000 0.01741 93 5XZ 0.00000 0.00000 0.01409 94 5YZ 0.00000 0.00000 0.00000 0.01409 Gross orbital populations: 1 1 1 F 1S 1.99336 2 2S 0.95818 3 2PX 1.18911 4 2PY 0.87843 5 2PZ 1.18612 6 3S 1.00945 7 3PX 0.75263 8 3PY 0.58169 9 3PZ 0.75219 10 4XX 0.00302 11 4YY 0.03572 12 4ZZ 0.00330 13 4XY 0.00345 14 4XZ 0.00014 15 4YZ 0.00332 16 2 F 1S 1.99344 17 2S 0.96913 18 2PX 1.21976 19 2PY 1.21976 20 2PZ 0.80346 21 3S 1.00468 22 3PX 0.74239 23 3PY 0.74239 24 3PZ 0.52499 25 4XX 0.00340 26 4YY 0.00340 27 4ZZ 0.04001 28 4XY 0.00030 29 4XZ 0.00428 30 4YZ 0.00428 31 3 F 1S 1.99336 32 2S 0.95818 33 2PX 0.87843 34 2PY 1.18911 35 2PZ 1.18612 36 3S 1.00945 37 3PX 0.58169 38 3PY 0.75263 39 3PZ 0.75219 40 4XX 0.03572 41 4YY 0.00302 42 4ZZ 0.00330 43 4XY 0.00345 44 4XZ 0.00332 45 4YZ 0.00014 46 4 F 1S 1.99336 47 2S 0.95818 48 2PX 1.18911 49 2PY 0.87843 50 2PZ 1.18612 51 3S 1.00945 52 3PX 0.75263 53 3PY 0.58169 54 3PZ 0.75219 55 4XX 0.00302 56 4YY 0.03572 57 4ZZ 0.00330 58 4XY 0.00345 59 4XZ 0.00014 60 4YZ 0.00332 61 5 F 1S 1.99336 62 2S 0.95818 63 2PX 0.87843 64 2PY 1.18911 65 2PZ 1.18612 66 3S 1.00945 67 3PX 0.58169 68 3PY 0.75263 69 3PZ 0.75219 70 4XX 0.03572 71 4YY 0.00302 72 4ZZ 0.00330 73 4XY 0.00345 74 4XZ 0.00332 75 4YZ 0.00014 76 6 Cl 1S 1.99874 77 2S 1.99117 78 2PX 1.98833 79 2PY 1.98833 80 2PZ 1.99018 81 3S 1.70745 82 3PX 0.87458 83 3PY 0.87458 84 3PZ 1.05249 85 4S 0.17846 86 4PX 0.08360 87 4PY 0.08360 88 4PZ 0.22000 89 5XX 0.05753 90 5YY 0.05753 91 5ZZ 0.05788 92 5XY 0.04561 93 5XZ 0.03691 94 5YZ 0.03691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 F 9.323323 -0.023156 -0.009222 0.001062 -0.009222 0.067332 2 F -0.023156 9.259581 -0.023156 -0.023156 -0.023156 0.108688 3 F -0.009222 -0.023156 9.323323 -0.009222 0.001062 0.067332 4 F 0.001062 -0.023156 -0.009222 9.323323 -0.009222 0.067332 5 F -0.009222 -0.023156 0.001062 -0.009222 9.323323 0.067332 6 Cl 0.067332 0.108688 0.067332 0.067332 0.067332 14.945873 Mulliken charges: 1 1 F -0.350117 2 F -0.275645 3 F -0.350117 4 F -0.350117 5 F -0.350117 6 Cl 1.676111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.350117 2 F -0.275645 3 F -0.350117 4 F -0.350117 5 F -0.350117 6 Cl 1.676111 Electronic spatial extent (au): = 519.9209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8371 Tot= 0.8371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8510 YY= -38.8510 ZZ= -34.2584 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5309 YY= -1.5309 ZZ= 3.0617 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1204 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5830 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5830 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.1831 YYYY= -190.1831 ZZZZ= -78.3674 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.9962 XXZZ= -44.7775 YYZZ= -44.7775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.118090007001D+02 E-N=-3.103760925706D+03 KE= 9.542027021515D+02 Symmetry A1 KE= 6.444746551922D+02 Symmetry A2 KE= 1.273670736207D+01 Symmetry B1 KE= 1.484956697986D+02 Symmetry B2 KE= 1.484956697986D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.962404 136.913406 2 (A1)--O -24.791255 37.083979 3 (A1)--O -24.741264 37.087463 4 (B2)--O -24.741263 37.084372 5 (E)--O -24.741261 37.081531 6 (E)--O -24.741261 37.081531 7 (A1)--O -9.828079 21.595212 8 (E)--O -7.591097 20.556797 9 (E)--O -7.591097 20.556797 10 (A1)--O -7.583906 20.567525 11 (A1)--O -1.354858 3.196846 12 (A1)--O -1.228133 3.908018 13 (E)--O -1.224183 3.713563 14 (E)--O -1.224183 3.713563 15 (B2)--O -1.187733 4.019271 16 (A1)--O -0.930819 4.303092 17 (E)--O -0.657901 3.093427 18 (E)--O -0.657901 3.093427 19 (A1)--O -0.652545 2.965144 20 (E)--O -0.506139 3.007255 21 (E)--O -0.506139 3.007255 22 (B1)--O -0.494939 2.823190 23 (B2)--O -0.479116 3.234469 24 (A1)--O -0.455903 3.212838 25 (E)--O -0.435607 3.302300 26 (E)--O -0.435607 3.302300 27 (B2)--O -0.434388 3.314176 28 (E)--O -0.424898 3.492961 29 (E)--O -0.424898 3.492961 30 (A2)--O -0.405869 3.545164 31 (A1)--O -0.372824 3.751517 32 (A1)--V -0.163241 4.556033 33 (E)--V -0.086603 4.688468 34 (E)--V -0.086603 4.688468 35 (A1)--V 0.305102 2.393146 36 (E)--V 0.369869 2.154108 37 (E)--V 0.369869 2.154108 38 (A1)--V 0.448280 2.227306 39 (B1)--V 0.499807 3.058732 40 (E)--V 0.552175 3.028997 41 (E)--V 0.552175 3.028997 42 (A1)--V 0.747648 3.295458 43 (B2)--V 0.754328 3.491966 44 (B2)--V 1.028667 3.183504 45 (A1)--V 1.049587 3.430867 46 (E)--V 1.090617 4.206327 47 (E)--V 1.090617 4.206327 48 (B1)--V 1.091050 4.189220 49 (A1)--V 1.121170 4.338635 50 (E)--V 1.123265 4.014768 51 (E)--V 1.123265 4.014768 52 (B2)--V 1.171084 4.510131 53 (E)--V 1.247895 4.385455 54 (E)--V 1.247895 4.385455 55 (A1)--V 1.278442 4.151372 56 (A2)--V 1.363038 4.482864 57 (E)--V 1.400403 4.208046 58 (E)--V 1.400403 4.208046 59 (B2)--V 1.446705 3.399111 60 (A1)--V 1.469306 3.341200 61 (B2)--V 1.709504 2.828460 62 (E)--V 1.715516 2.792641 63 (E)--V 1.715516 2.792641 64 (B1)--V 1.732761 2.754106 65 (E)--V 1.794180 2.998550 66 (E)--V 1.794180 2.998550 67 (A1)--V 1.813834 2.922995 68 (B1)--V 1.820175 2.842731 69 (A2)--V 1.825222 2.826762 70 (E)--V 1.843904 3.218106 71 (E)--V 1.843904 3.218106 72 (B2)--V 1.877503 3.095105 73 (E)--V 1.889275 3.280463 74 (E)--V 1.889275 3.280463 75 (A2)--V 1.932851 3.309896 76 (B1)--V 1.935701 3.211316 77 (B2)--V 1.954369 3.196754 78 (A1)--V 1.955102 3.674157 79 (E)--V 1.958356 3.219365 80 (E)--V 1.958356 3.219365 81 (A1)--V 2.044590 4.919719 82 (E)--V 2.070536 3.694569 83 (E)--V 2.070536 3.694569 84 (E)--V 2.248060 5.331258 85 (E)--V 2.248060 5.331258 86 (A1)--V 2.571904 5.507263 87 (B2)--V 2.707808 5.214633 88 (A1)--V 2.881843 6.827213 89 (B2)--V 3.791528 10.850730 90 (A1)--V 3.832265 10.841893 91 (E)--V 4.320606 12.506080 92 (E)--V 4.320606 12.506080 93 (A1)--V 4.380693 13.800874 94 (A1)--V 6.412088 16.815750 Total kinetic energy from orbitals= 9.542027021515D+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: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.56888 2 F 1 S Val( 2S) 1.95550 -1.30872 3 F 1 S Ryd( 3S) 0.00079 1.35274 4 F 1 S Ryd( 4S) 0.00020 3.49681 5 F 1 px Val( 2p) 1.96165 -0.43813 6 F 1 px Ryd( 3p) 0.00049 1.29179 7 F 1 py Val( 2p) 1.53151 -0.44222 8 F 1 py Ryd( 3p) 0.00041 2.51293 9 F 1 pz Val( 2p) 1.95958 -0.43902 10 F 1 pz Ryd( 3p) 0.00019 1.32014 11 F 1 dxy Ryd( 3d) 0.00162 1.85515 12 F 1 dxz Ryd( 3d) 0.00004 1.80646 13 F 1 dyz Ryd( 3d) 0.00154 1.86700 14 F 1 dx2y2 Ryd( 3d) 0.00178 2.08505 15 F 1 dz2 Ryd( 3d) 0.00065 1.92592 16 F 2 S Cor( 1S) 1.99998 -24.61474 17 F 2 S Val( 2S) 1.95714 -1.35407 18 F 2 S Ryd( 3S) 0.00422 1.25057 19 F 2 S Ryd( 4S) 0.00008 3.47565 20 F 2 px Val( 2p) 1.97224 -0.48012 21 F 2 px Ryd( 3p) 0.00063 1.26481 22 F 2 py Val( 2p) 1.97224 -0.48012 23 F 2 py Ryd( 3p) 0.00063 1.26481 24 F 2 pz Val( 2p) 1.42054 -0.48276 25 F 2 pz Ryd( 3p) 0.00025 3.01466 26 F 2 dxy Ryd( 3d) 0.00007 1.77231 27 F 2 dxz Ryd( 3d) 0.00193 1.83498 28 F 2 dyz Ryd( 3d) 0.00193 1.83498 29 F 2 dx2y2 Ryd( 3d) 0.00008 1.84129 30 F 2 dz2 Ryd( 3d) 0.00274 2.18225 31 F 3 S Cor( 1S) 1.99999 -24.56888 32 F 3 S Val( 2S) 1.95550 -1.30872 33 F 3 S Ryd( 3S) 0.00079 1.35274 34 F 3 S Ryd( 4S) 0.00020 3.49681 35 F 3 px Val( 2p) 1.53151 -0.44222 36 F 3 px Ryd( 3p) 0.00041 2.51293 37 F 3 py Val( 2p) 1.96165 -0.43813 38 F 3 py Ryd( 3p) 0.00049 1.29179 39 F 3 pz Val( 2p) 1.95958 -0.43902 40 F 3 pz Ryd( 3p) 0.00019 1.32014 41 F 3 dxy Ryd( 3d) 0.00162 1.85515 42 F 3 dxz Ryd( 3d) 0.00154 1.86700 43 F 3 dyz Ryd( 3d) 0.00004 1.80646 44 F 3 dx2y2 Ryd( 3d) 0.00178 2.08505 45 F 3 dz2 Ryd( 3d) 0.00065 1.92592 46 F 4 S Cor( 1S) 1.99999 -24.56888 47 F 4 S Val( 2S) 1.95550 -1.30872 48 F 4 S Ryd( 3S) 0.00079 1.35274 49 F 4 S Ryd( 4S) 0.00020 3.49681 50 F 4 px Val( 2p) 1.96165 -0.43813 51 F 4 px Ryd( 3p) 0.00049 1.29179 52 F 4 py Val( 2p) 1.53151 -0.44222 53 F 4 py Ryd( 3p) 0.00041 2.51293 54 F 4 pz Val( 2p) 1.95958 -0.43902 55 F 4 pz Ryd( 3p) 0.00019 1.32014 56 F 4 dxy Ryd( 3d) 0.00162 1.85515 57 F 4 dxz Ryd( 3d) 0.00004 1.80646 58 F 4 dyz Ryd( 3d) 0.00154 1.86700 59 F 4 dx2y2 Ryd( 3d) 0.00178 2.08505 60 F 4 dz2 Ryd( 3d) 0.00065 1.92592 61 F 5 S Cor( 1S) 1.99999 -24.56888 62 F 5 S Val( 2S) 1.95550 -1.30872 63 F 5 S Ryd( 3S) 0.00079 1.35274 64 F 5 S Ryd( 4S) 0.00020 3.49681 65 F 5 px Val( 2p) 1.53151 -0.44222 66 F 5 px Ryd( 3p) 0.00041 2.51293 67 F 5 py Val( 2p) 1.96165 -0.43813 68 F 5 py Ryd( 3p) 0.00049 1.29179 69 F 5 pz Val( 2p) 1.95958 -0.43902 70 F 5 pz Ryd( 3p) 0.00019 1.32014 71 F 5 dxy Ryd( 3d) 0.00162 1.85515 72 F 5 dxz Ryd( 3d) 0.00154 1.86700 73 F 5 dyz Ryd( 3d) 0.00004 1.80646 74 F 5 dx2y2 Ryd( 3d) 0.00178 2.08505 75 F 5 dz2 Ryd( 3d) 0.00065 1.92592 76 Cl 6 S Cor( 1S) 2.00000 -101.19748 77 Cl 6 S Cor( 2S) 1.99995 -10.50775 78 Cl 6 S Val( 3S) 1.81010 -0.99264 79 Cl 6 S Ryd( 4S) 0.01213 1.08459 80 Cl 6 S Ryd( 5S) 0.00001 4.14088 81 Cl 6 px Cor( 2p) 1.99998 -7.58695 82 Cl 6 px Val( 3p) 0.90816 -0.42674 83 Cl 6 px Ryd( 4p) 0.00836 0.51220 84 Cl 6 py Cor( 2p) 1.99998 -7.58695 85 Cl 6 py Val( 3p) 0.90816 -0.42674 86 Cl 6 py Ryd( 4p) 0.00836 0.51220 87 Cl 6 pz Cor( 2p) 1.99998 -7.58110 88 Cl 6 pz Val( 3p) 1.21748 -0.46691 89 Cl 6 pz Ryd( 4p) 0.01217 0.40673 90 Cl 6 dxy Ryd( 3d) 0.01841 0.64205 91 Cl 6 dxz Ryd( 3d) 0.01497 0.64828 92 Cl 6 dyz Ryd( 3d) 0.01497 0.64828 93 Cl 6 dx2y2 Ryd( 3d) 0.03542 0.83344 94 Cl 6 dz2 Ryd( 3d) 0.03301 0.81129 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.41592 1.99999 7.40823 0.00770 9.41592 F 2 -0.33470 1.99998 7.32215 0.01257 9.33470 F 3 -0.41592 1.99999 7.40823 0.00770 9.41592 F 4 -0.41592 1.99999 7.40823 0.00770 9.41592 F 5 -0.41592 1.99999 7.40823 0.00770 9.41592 Cl 6 1.99839 9.99988 4.84389 0.15783 15.00161 ======================================================================= * Total * 0.00000 19.99980 41.79899 0.20121 62.00000 Natural Population -------------------------------------------------------- Core 19.99980 ( 99.9990% of 20) Valence 41.79899 ( 99.5214% of 42) Natural Minimal Basis 61.79879 ( 99.6755% of 62) Natural Rydberg Basis 0.20121 ( 0.3245% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 2 [core]2S( 1.96)2p( 5.37)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 5 [core]2S( 1.96)2p( 5.45)3d( 0.01) Cl 6 [core]3S( 1.81)3p( 3.03)4S( 0.01)3d( 0.12)4p( 0.03) 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 60.80337 1.19663 10 5 0 16 5 5 0.12 2(2) 1.90 60.80337 1.19663 10 5 0 16 5 5 0.12 3(1) 1.80 60.80337 1.19663 10 5 0 16 1 5 0.12 4(2) 1.80 60.80337 1.19663 10 5 0 16 1 5 0.12 5(1) 1.70 60.80337 1.19663 10 5 0 16 0 5 0.12 6(2) 1.70 60.80337 1.19663 10 5 0 16 0 5 0.12 7(1) 1.60 60.80337 1.19663 10 5 0 16 0 5 0.12 8(2) 1.60 60.80337 1.19663 10 5 0 16 0 5 0.12 9(1) 1.50 60.80337 1.19663 10 5 0 16 0 5 0.12 10(2) 1.50 60.80337 1.19663 10 5 0 16 0 5 0.12 11(1) 1.90 60.80337 1.19663 10 5 0 16 5 5 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99980 ( 99.999% of 20) Valence Lewis 40.80356 ( 97.151% of 42) ================== ============================ Total Lewis 60.80337 ( 98.070% of 62) ----------------------------------------------------- Valence non-Lewis 1.11225 ( 1.794% of 62) Rydberg non-Lewis 0.08438 ( 0.136% of 62) ================== ============================ Total non-Lewis 1.19663 ( 1.930% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.84596) BD ( 1) F 1 -Cl 6 ( 78.29%) 0.8848* F 1 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0202 -0.0016 0.0000 0.0000 0.0009 0.0337 0.0204 ( 21.71%) 0.4659*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 -0.1511 0.1214 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 0.2726 0.1461 0.0000 0.0000 0.0269 0.5000 0.3417 2. (1.79539) BD ( 1) F 2 -Cl 6 ( 73.79%) 0.8590* F 2 s( 6.55%)p14.23( 93.26%)d 0.03( 0.19%) 0.0000 0.2558 -0.0088 0.0019 0.0000 0.0000 0.0000 0.0000 0.9656 0.0096 0.0000 0.0000 0.0000 0.0000 0.0437 ( 26.21%) 0.5119*Cl 6 s( 11.02%)p 5.09( 56.09%)d 2.99( 32.89%) 0.0000 0.0000 0.3206 0.0858 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7089 0.2416 0.0000 0.0000 0.0000 0.0000 0.5735 3. (1.84596) BD ( 1) F 3 -Cl 6 ( 78.29%) 0.8848* F 3 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0202 -0.0016 0.0000 0.0009 0.0000 -0.0337 0.0204 ( 21.71%) 0.4659*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 -0.1511 0.1214 -0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 0.2726 0.1461 0.0000 0.0269 0.0000 -0.5000 0.3417 4. (1.84596) BD ( 1) F 4 -Cl 6 ( 78.29%) 0.8848* F 4 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0202 0.0016 0.0000 0.0000 0.0009 -0.0337 -0.0204 ( 21.71%) 0.4659*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 0.1511 -0.1214 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 -0.2726 -0.1461 0.0000 0.0000 0.0269 -0.5000 -0.3417 5. (1.84596) BD ( 1) F 5 -Cl 6 ( 78.29%) 0.8848* F 5 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0202 0.0016 0.0000 0.0009 0.0000 0.0337 -0.0204 ( 21.71%) 0.4659*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 0.1511 -0.1214 0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 -0.2726 -0.1461 0.0000 0.0269 0.0000 0.5000 -0.3417 6. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99998) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99998) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99792) LP ( 1) F 1 s( 87.16%)p 0.15( 12.84%)d 0.00( 0.00%) 0.0000 0.9336 -0.0021 -0.0006 0.0000 0.0000 0.2705 -0.0016 -0.2349 0.0007 0.0000 0.0000 0.0060 -0.0007 -0.0006 17. (1.96310) LP ( 2) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0022 0.0000 0.0000 0.0000 18. (1.95907) LP ( 3) F 1 s( 4.84%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0000 0.0000 0.0853 0.0027 0.9714 -0.0024 0.0000 0.0000 -0.0260 0.0013 0.0032 19. (1.99774) LP ( 1) F 2 s( 93.44%)p 0.07( 6.56%)d 0.00( 0.00%) 0.0000 0.9666 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.2562 0.0005 0.0000 0.0000 0.0000 0.0000 0.0020 20. (1.97396) LP ( 2) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0294 0.0000 0.0000 0.0000 21. (1.97396) LP ( 3) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0294 0.0000 0.0000 22. (1.99792) LP ( 1) F 3 s( 87.16%)p 0.15( 12.84%)d 0.00( 0.00%) 0.0000 0.9336 -0.0021 -0.0006 0.2705 -0.0016 0.0000 0.0000 -0.2349 0.0007 0.0000 0.0060 0.0000 0.0007 -0.0006 23. (1.96310) LP ( 2) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 -0.0268 0.0000 0.0022 0.0000 0.0000 24. (1.95907) LP ( 3) F 3 s( 4.84%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0853 0.0027 0.0000 0.0000 0.9714 -0.0024 0.0000 -0.0260 0.0000 -0.0013 0.0032 25. (1.99792) LP ( 1) F 4 s( 87.16%)p 0.15( 12.84%)d 0.00( 0.00%) 0.0000 0.9336 -0.0021 -0.0006 0.0000 0.0000 -0.2705 0.0016 -0.2349 0.0007 0.0000 0.0000 -0.0060 -0.0007 -0.0006 26. (1.96310) LP ( 2) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0268 0.0022 0.0000 0.0000 0.0000 27. (1.95907) LP ( 3) F 4 s( 4.84%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0000 0.0000 -0.0853 -0.0027 0.9714 -0.0024 0.0000 0.0000 0.0260 0.0013 0.0032 28. (1.99792) LP ( 1) F 5 s( 87.16%)p 0.15( 12.84%)d 0.00( 0.00%) 0.0000 0.9336 -0.0021 -0.0006 -0.2705 0.0016 0.0000 0.0000 -0.2349 0.0007 0.0000 -0.0060 0.0000 0.0007 -0.0006 29. (1.96310) LP ( 2) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0268 0.0000 0.0022 0.0000 0.0000 30. (1.95907) LP ( 3) F 5 s( 4.84%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 -0.0853 -0.0027 0.0000 0.0000 0.9714 -0.0024 0.0000 0.0260 0.0000 -0.0013 0.0032 31. (1.99828) LP ( 1)Cl 6 s( 80.54%)p 0.24( 19.40%)d 0.00( 0.06%) 0.0000 0.0000 0.8972 0.0215 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4393 0.0317 0.0000 0.0000 0.0000 0.0000 0.0249 32. (0.00068) RY*( 1) F 1 s( 84.08%)p 0.11( 9.11%)d 0.08( 6.81%) 0.0000 0.0039 0.8806 -0.2557 0.0000 0.0000 -0.0049 0.3007 -0.0020 0.0253 0.0000 0.0000 -0.0634 0.2118 0.1385 33. (0.00064) RY*( 2) F 1 s( 0.00%)p 1.00( 70.05%)d 0.43( 29.95%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8369 0.0000 0.0000 0.0000 0.0000 -0.5462 -0.0338 0.0000 0.0000 0.0000 34. (0.00047) RY*( 3) F 1 s( 32.17%)p 1.26( 40.57%)d 0.85( 27.26%) 0.0000 0.0005 0.3231 0.4662 0.0000 0.0000 0.0015 -0.6342 0.0146 -0.0574 0.0000 0.0000 0.4590 0.2474 0.0259 35. (0.00021) RY*( 4) F 1 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0626 0.1646 0.0000 0.0000 0.0056 -0.1389 -0.0053 0.8783 0.0000 0.0000 -0.3295 0.0936 -0.2466 36. (0.00008) RY*( 5) F 1 s( 27.74%)p 0.02( 0.66%)d 2.58( 71.60%) 37. (0.00005) RY*( 6) F 1 s( 0.00%)p 1.00( 15.82%)d 5.32( 84.18%) 38. (0.00003) RY*( 7) F 1 s( 12.96%)p 0.46( 6.01%)d 6.25( 81.03%) 39. (0.00002) RY*( 8) F 1 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 40. (0.00000) RY*( 9) F 1 s( 35.91%)p 1.32( 47.48%)d 0.46( 16.61%) 41. (0.00001) RY*(10) F 1 s( 4.03%)p 4.30( 17.32%)d19.51( 78.65%) 42. (0.00450) RY*( 1) F 2 s( 99.89%)p 0.00( 0.01%)d 0.00( 0.11%) 0.0000 0.0039 0.9994 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0095 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0325 43. (0.00077) RY*( 2) F 2 s( 0.00%)p 1.00( 76.72%)d 0.30( 23.28%) 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.0000 0.4825 0.0000 0.0000 0.0000 44. (0.00077) RY*( 3) F 2 s( 0.00%)p 1.00( 76.72%)d 0.30( 23.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.4825 0.0000 0.0000 45. (0.00019) RY*( 4) F 2 s( 30.02%)p 1.62( 48.78%)d 0.71( 21.20%) 0.0000 -0.0081 0.0162 0.5476 0.0000 0.0000 0.0000 0.0000 -0.0266 0.6979 0.0000 0.0000 0.0000 0.0000 0.4604 46. (0.00008) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00007) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00006) RY*( 7) F 2 s( 0.00%)p 1.00( 23.37%)d 3.28( 76.63%) 49. (0.00006) RY*( 8) F 2 s( 0.00%)p 1.00( 23.37%)d 3.28( 76.63%) 50. (0.00001) RY*( 9) F 2 s( 62.13%)p 0.61( 37.87%)d 0.00( 0.00%) 51. (0.00002) RY*(10) F 2 s( 7.97%)p 1.70( 13.52%)d 9.85( 78.51%) 52. (0.00068) RY*( 1) F 3 s( 84.08%)p 0.11( 9.11%)d 0.08( 6.81%) 0.0000 0.0039 0.8806 -0.2557 -0.0049 0.3007 0.0000 0.0000 -0.0020 0.0253 0.0000 -0.0634 0.0000 -0.2118 0.1385 53. (0.00064) RY*( 2) F 3 s( 0.00%)p 1.00( 70.05%)d 0.43( 29.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8369 0.0000 0.0000 -0.5462 0.0000 -0.0338 0.0000 0.0000 54. (0.00047) RY*( 3) F 3 s( 32.17%)p 1.26( 40.57%)d 0.85( 27.26%) 0.0000 0.0005 0.3231 0.4662 0.0015 -0.6342 0.0000 0.0000 0.0146 -0.0574 0.0000 0.4590 0.0000 -0.2474 0.0259 55. (0.00021) RY*( 4) F 3 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0626 0.1646 0.0056 -0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 -0.3295 0.0000 -0.0936 -0.2466 56. (0.00008) RY*( 5) F 3 s( 27.74%)p 0.02( 0.66%)d 2.58( 71.60%) 57. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 15.82%)d 5.32( 84.18%) 58. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 59. (0.00003) RY*( 8) F 3 s( 12.96%)p 0.46( 6.01%)d 6.25( 81.03%) 60. (0.00000) RY*( 9) F 3 s( 35.91%)p 1.32( 47.48%)d 0.46( 16.61%) 61. (0.00001) RY*(10) F 3 s( 4.03%)p 4.30( 17.32%)d19.51( 78.65%) 62. (0.00068) RY*( 1) F 4 s( 84.08%)p 0.11( 9.11%)d 0.08( 6.81%) 0.0000 0.0039 0.8806 -0.2557 0.0000 0.0000 0.0049 -0.3007 -0.0020 0.0253 0.0000 0.0000 0.0634 0.2118 0.1385 63. (0.00064) RY*( 2) F 4 s( 0.00%)p 1.00( 70.05%)d 0.43( 29.95%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8369 0.0000 0.0000 0.0000 0.0000 0.5462 -0.0338 0.0000 0.0000 0.0000 64. (0.00047) RY*( 3) F 4 s( 32.17%)p 1.26( 40.57%)d 0.85( 27.26%) 0.0000 0.0005 0.3231 0.4662 0.0000 0.0000 -0.0015 0.6342 0.0146 -0.0574 0.0000 0.0000 -0.4590 0.2474 0.0259 65. (0.00021) RY*( 4) F 4 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0626 0.1646 0.0000 0.0000 -0.0056 0.1389 -0.0053 0.8783 0.0000 0.0000 0.3295 0.0936 -0.2466 66. (0.00008) RY*( 5) F 4 s( 27.74%)p 0.02( 0.66%)d 2.58( 71.60%) 67. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 15.82%)d 5.32( 84.18%) 68. (0.00003) RY*( 7) F 4 s( 12.96%)p 0.46( 6.01%)d 6.25( 81.03%) 69. (0.00002) RY*( 8) F 4 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 70. (0.00000) RY*( 9) F 4 s( 35.91%)p 1.32( 47.48%)d 0.46( 16.61%) 71. (0.00001) RY*(10) F 4 s( 4.03%)p 4.30( 17.32%)d19.51( 78.65%) 72. (0.00068) RY*( 1) F 5 s( 84.08%)p 0.11( 9.11%)d 0.08( 6.81%) 0.0000 0.0039 0.8806 -0.2557 0.0049 -0.3007 0.0000 0.0000 -0.0020 0.0253 0.0000 0.0634 0.0000 -0.2118 0.1385 73. (0.00064) RY*( 2) F 5 s( 0.00%)p 1.00( 70.05%)d 0.43( 29.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8369 0.0000 0.0000 0.5462 0.0000 -0.0338 0.0000 0.0000 74. (0.00047) RY*( 3) F 5 s( 32.17%)p 1.26( 40.57%)d 0.85( 27.26%) 0.0000 0.0005 0.3231 0.4662 -0.0015 0.6342 0.0000 0.0000 0.0146 -0.0574 0.0000 -0.4590 0.0000 -0.2474 0.0259 75. (0.00021) RY*( 4) F 5 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0626 0.1646 -0.0056 0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 0.3295 0.0000 -0.0936 -0.2466 76. (0.00008) RY*( 5) F 5 s( 27.74%)p 0.02( 0.66%)d 2.58( 71.60%) 77. (0.00005) RY*( 6) F 5 s( 0.00%)p 1.00( 15.82%)d 5.32( 84.18%) 78. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 79. (0.00003) RY*( 8) F 5 s( 12.96%)p 0.46( 6.01%)d 6.25( 81.03%) 80. (0.00000) RY*( 9) F 5 s( 35.91%)p 1.32( 47.48%)d 0.46( 16.61%) 81. (0.00001) RY*(10) F 5 s( 4.03%)p 4.30( 17.32%)d19.51( 78.65%) 82. (0.01841) RY*( 1)Cl 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 83. (0.01492) RY*( 2)Cl 6 s( 0.00%)p 1.00( 13.06%)d 6.66( 86.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9324 0.0000 0.0000 0.0000 84. (0.01492) RY*( 3)Cl 6 s( 0.00%)p 1.00( 13.06%)d 6.66( 86.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3580 0.0000 0.0000 0.0000 0.0000 0.0000 0.9324 0.0000 0.0000 85. (0.00725) RY*( 4)Cl 6 s( 0.00%)p 1.00( 87.08%)d 0.15( 12.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9329 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3594 0.0000 0.0000 86. (0.00725) RY*( 5)Cl 6 s( 0.00%)p 1.00( 87.08%)d 0.15( 12.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3594 0.0000 0.0000 0.0000 87. (0.00594) RY*( 6)Cl 6 s( 26.67%)p 2.58( 68.82%)d 0.17( 4.50%) 0.0000 0.0000 0.0285 0.5154 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.8288 0.0000 0.0000 0.0000 0.0000 0.2122 88. (0.00037) RY*( 7)Cl 6 s( 67.13%)p 0.26( 17.28%)d 0.23( 15.59%) 0.0000 0.0000 0.0143 0.8096 0.1251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0760 0.4087 0.0000 0.0000 0.0000 0.0000 -0.3949 89. (0.00000) RY*( 8)Cl 6 s( 99.62%)p 0.00( 0.14%)d 0.00( 0.24%) 90. (0.22305) BD*( 1) F 1 -Cl 6 ( 21.71%) 0.4659* F 1 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 -0.9581 -0.0094 0.0202 0.0016 0.0000 0.0000 -0.0009 -0.0337 -0.0204 ( 78.29%) -0.8848*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 0.1511 -0.1214 0.0015 0.0000 0.0000 0.0000 0.0000 0.7061 -0.0273 0.0000 -0.2726 -0.1461 0.0000 0.0000 -0.0269 -0.5000 -0.3417 91. (0.22004) BD*( 1) F 2 -Cl 6 ( 26.21%) 0.5119* F 2 s( 6.55%)p14.23( 93.26%)d 0.03( 0.19%) 0.0000 -0.2558 0.0088 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.9656 -0.0096 0.0000 0.0000 0.0000 0.0000 -0.0437 ( 73.79%) -0.8590*Cl 6 s( 11.02%)p 5.09( 56.09%)d 2.99( 32.89%) 0.0000 0.0000 -0.3206 -0.0858 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7089 -0.2416 0.0000 0.0000 0.0000 0.0000 -0.5735 92. (0.22305) BD*( 1) F 3 -Cl 6 ( 21.71%) 0.4659* F 3 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 -0.9581 -0.0094 0.0000 0.0000 0.0202 0.0016 0.0000 -0.0009 0.0000 0.0337 -0.0204 ( 78.29%) -0.8848*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 0.1511 -0.1214 0.0015 0.0000 0.7061 -0.0273 0.0000 0.0000 0.0000 0.0000 -0.2726 -0.1461 0.0000 -0.0269 0.0000 0.5000 -0.3417 93. (0.22305) BD*( 1) F 4 -Cl 6 ( 21.71%) 0.4659* F 4 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.0000 0.0000 -0.9581 -0.0094 -0.0202 -0.0016 0.0000 0.0000 -0.0009 0.0337 0.0204 ( 78.29%) -0.8848*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 -0.1511 0.1214 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7061 -0.0273 0.0000 0.2726 0.1461 0.0000 0.0000 -0.0269 0.5000 0.3417 94. (0.22305) BD*( 1) F 5 -Cl 6 ( 21.71%) 0.4659* F 5 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 -0.9581 -0.0094 0.0000 0.0000 -0.0202 -0.0016 0.0000 -0.0009 0.0000 -0.0337 0.0204 ( 78.29%) -0.8848*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 -0.1511 0.1214 -0.0015 0.0000 0.7061 -0.0273 0.0000 0.0000 0.0000 0.0000 0.2726 0.1461 0.0000 -0.0269 0.0000 -0.5000 0.3417 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) F 1 -Cl 6 85.6 270.0 88.7 270.0 3.1 121.7 90.0 27.2 3. BD ( 1) F 3 -Cl 6 85.6 180.0 88.7 180.0 3.1 121.7 0.0 27.2 4. BD ( 1) F 4 -Cl 6 85.6 90.0 88.7 90.0 3.1 121.7 270.0 27.2 5. BD ( 1) F 5 -Cl 6 85.6 0.0 88.7 0.0 3.1 121.7 180.0 27.2 17. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3) F 1 -- -- 5.2 90.0 -- -- -- -- 20. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 24. LP ( 3) F 3 -- -- 5.2 0.0 -- -- -- -- 26. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 27. LP ( 3) F 4 -- -- 5.2 270.0 -- -- -- -- 29. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 30. LP ( 3) F 5 -- -- 5.2 180.0 -- -- -- -- 90. BD*( 1) F 1 -Cl 6 85.6 270.0 88.7 270.0 3.1 121.7 90.0 27.2 92. BD*( 1) F 3 -Cl 6 85.6 180.0 88.7 180.0 3.1 121.7 0.0 27.2 93. BD*( 1) F 4 -Cl 6 85.6 90.0 88.7 90.0 3.1 121.7 270.0 27.2 94. BD*( 1) F 5 -Cl 6 85.6 0.0 88.7 0.0 3.1 121.7 180.0 27.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) F 1 -Cl 6 / 42. RY*( 1) F 2 1.71 1.88 0.053 1. BD ( 1) F 1 -Cl 6 / 87. RY*( 6)Cl 6 0.55 1.37 0.025 1. BD ( 1) F 1 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 7.55 0.79 0.070 1. BD ( 1) F 1 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 30.04 0.74 0.136 1. BD ( 1) F 1 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 8.40 0.79 0.074 1. BD ( 1) F 1 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 94.75 0.79 0.249 1. BD ( 1) F 1 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 8.40 0.79 0.074 2. BD ( 1) F 2 -Cl 6 / 42. RY*( 1) F 2 5.54 1.95 0.098 2. BD ( 1) F 2 -Cl 6 / 45. RY*( 4) F 2 2.41 3.31 0.084 2. BD ( 1) F 2 -Cl 6 / 50. RY*( 9) F 2 1.27 4.83 0.074 2. BD ( 1) F 2 -Cl 6 / 87. RY*( 6)Cl 6 2.18 1.45 0.053 2. BD ( 1) F 2 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 44.25 0.87 0.176 2. BD ( 1) F 2 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 6.24 0.81 0.064 2. BD ( 1) F 2 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 44.25 0.87 0.176 2. BD ( 1) F 2 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 44.25 0.87 0.176 2. BD ( 1) F 2 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 44.25 0.87 0.176 3. BD ( 1) F 3 -Cl 6 / 42. RY*( 1) F 2 1.71 1.88 0.053 3. BD ( 1) F 3 -Cl 6 / 87. RY*( 6)Cl 6 0.55 1.37 0.025 3. BD ( 1) F 3 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 8.40 0.79 0.074 3. BD ( 1) F 3 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 30.04 0.74 0.136 3. BD ( 1) F 3 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 7.55 0.79 0.070 3. BD ( 1) F 3 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 8.40 0.79 0.074 3. BD ( 1) F 3 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 94.75 0.79 0.249 4. BD ( 1) F 4 -Cl 6 / 42. RY*( 1) F 2 1.71 1.88 0.053 4. BD ( 1) F 4 -Cl 6 / 87. RY*( 6)Cl 6 0.55 1.37 0.025 4. BD ( 1) F 4 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 94.75 0.79 0.249 4. BD ( 1) F 4 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 30.04 0.74 0.136 4. BD ( 1) F 4 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 8.40 0.79 0.074 4. BD ( 1) F 4 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 7.55 0.79 0.070 4. BD ( 1) F 4 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 8.40 0.79 0.074 5. BD ( 1) F 5 -Cl 6 / 42. RY*( 1) F 2 1.71 1.88 0.053 5. BD ( 1) F 5 -Cl 6 / 87. RY*( 6)Cl 6 0.55 1.37 0.025 5. BD ( 1) F 5 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 8.40 0.79 0.074 5. BD ( 1) F 5 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 30.04 0.74 0.136 5. BD ( 1) F 5 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 94.75 0.79 0.249 5. BD ( 1) F 5 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 8.40 0.79 0.074 5. BD ( 1) F 5 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 7.55 0.79 0.070 6. CR ( 1) F 1 / 93. BD*( 1) F 4 -Cl 6 1.92 24.72 0.206 7. CR ( 1) F 2 / 90. BD*( 1) F 1 -Cl 6 0.65 24.77 0.120 7. CR ( 1) F 2 / 92. BD*( 1) F 3 -Cl 6 0.65 24.77 0.120 7. CR ( 1) F 2 / 93. BD*( 1) F 4 -Cl 6 0.65 24.77 0.120 7. CR ( 1) F 2 / 94. BD*( 1) F 5 -Cl 6 0.65 24.77 0.120 8. CR ( 1) F 3 / 94. BD*( 1) F 5 -Cl 6 1.92 24.72 0.206 9. CR ( 1) F 4 / 90. BD*( 1) F 1 -Cl 6 1.92 24.72 0.206 10. CR ( 1) F 5 / 92. BD*( 1) F 3 -Cl 6 1.92 24.72 0.206 12. CR ( 2)Cl 6 / 91. BD*( 1) F 2 -Cl 6 1.24 10.61 0.109 16. LP ( 1) F 1 / 85. RY*( 4)Cl 6 2.10 1.76 0.054 16. LP ( 1) F 1 / 93. BD*( 1) F 4 -Cl 6 5.62 1.34 0.082 17. LP ( 2) F 1 / 82. RY*( 1)Cl 6 2.93 1.08 0.050 17. LP ( 2) F 1 / 92. BD*( 1) F 3 -Cl 6 2.52 0.59 0.036 17. LP ( 2) F 1 / 94. BD*( 1) F 5 -Cl 6 2.52 0.59 0.036 18. LP ( 3) F 1 / 84. RY*( 3)Cl 6 3.42 1.07 0.054 18. LP ( 3) F 1 / 91. BD*( 1) F 2 -Cl 6 1.36 0.58 0.026 18. LP ( 3) F 1 / 93. BD*( 1) F 4 -Cl 6 3.10 0.64 0.042 19. LP ( 1) F 2 / 87. RY*( 6)Cl 6 2.84 2.02 0.068 19. LP ( 1) F 2 / 90. BD*( 1) F 1 -Cl 6 1.62 1.44 0.046 19. LP ( 1) F 2 / 92. BD*( 1) F 3 -Cl 6 1.62 1.44 0.046 19. LP ( 1) F 2 / 93. BD*( 1) F 4 -Cl 6 1.62 1.44 0.046 19. LP ( 1) F 2 / 94. BD*( 1) F 5 -Cl 6 1.62 1.44 0.046 20. LP ( 2) F 2 / 83. RY*( 2)Cl 6 2.11 1.07 0.042 20. LP ( 2) F 2 / 86. RY*( 5)Cl 6 1.04 1.05 0.030 20. LP ( 2) F 2 / 92. BD*( 1) F 3 -Cl 6 2.38 0.64 0.037 20. LP ( 2) F 2 / 94. BD*( 1) F 5 -Cl 6 2.38 0.64 0.037 21. LP ( 3) F 2 / 84. RY*( 3)Cl 6 2.11 1.07 0.042 21. LP ( 3) F 2 / 85. RY*( 4)Cl 6 1.04 1.05 0.030 21. LP ( 3) F 2 / 90. BD*( 1) F 1 -Cl 6 2.38 0.64 0.037 21. LP ( 3) F 2 / 93. BD*( 1) F 4 -Cl 6 2.38 0.64 0.037 22. LP ( 1) F 3 / 86. RY*( 5)Cl 6 2.10 1.76 0.054 22. LP ( 1) F 3 / 94. BD*( 1) F 5 -Cl 6 5.62 1.34 0.082 23. LP ( 2) F 3 / 82. RY*( 1)Cl 6 2.93 1.08 0.050 23. LP ( 2) F 3 / 90. BD*( 1) F 1 -Cl 6 2.52 0.59 0.036 23. LP ( 2) F 3 / 93. BD*( 1) F 4 -Cl 6 2.52 0.59 0.036 24. LP ( 3) F 3 / 83. RY*( 2)Cl 6 3.42 1.07 0.054 24. LP ( 3) F 3 / 91. BD*( 1) F 2 -Cl 6 1.36 0.58 0.026 24. LP ( 3) F 3 / 94. BD*( 1) F 5 -Cl 6 3.10 0.64 0.042 25. LP ( 1) F 4 / 85. RY*( 4)Cl 6 2.10 1.76 0.054 25. LP ( 1) F 4 / 90. BD*( 1) F 1 -Cl 6 5.62 1.34 0.082 26. LP ( 2) F 4 / 82. RY*( 1)Cl 6 2.93 1.08 0.050 26. LP ( 2) F 4 / 92. BD*( 1) F 3 -Cl 6 2.52 0.59 0.036 26. LP ( 2) F 4 / 94. BD*( 1) F 5 -Cl 6 2.52 0.59 0.036 27. LP ( 3) F 4 / 84. RY*( 3)Cl 6 3.42 1.07 0.054 27. LP ( 3) F 4 / 90. BD*( 1) F 1 -Cl 6 3.10 0.64 0.042 27. LP ( 3) F 4 / 91. BD*( 1) F 2 -Cl 6 1.36 0.58 0.026 28. LP ( 1) F 5 / 86. RY*( 5)Cl 6 2.10 1.76 0.054 28. LP ( 1) F 5 / 92. BD*( 1) F 3 -Cl 6 5.62 1.34 0.082 29. LP ( 2) F 5 / 82. RY*( 1)Cl 6 2.93 1.08 0.050 29. LP ( 2) F 5 / 90. BD*( 1) F 1 -Cl 6 2.52 0.59 0.036 29. LP ( 2) F 5 / 93. BD*( 1) F 4 -Cl 6 2.52 0.59 0.036 30. LP ( 3) F 5 / 83. RY*( 2)Cl 6 3.42 1.07 0.054 30. LP ( 3) F 5 / 91. BD*( 1) F 2 -Cl 6 1.36 0.58 0.026 30. LP ( 3) F 5 / 92. BD*( 1) F 3 -Cl 6 3.10 0.64 0.042 31. LP ( 1)Cl 6 / 91. BD*( 1) F 2 -Cl 6 6.37 1.01 0.076 90. BD*( 1) F 1 -Cl 6 / 42. RY*( 1) F 2 1.88 1.09 0.120 90. BD*( 1) F 1 -Cl 6 / 45. RY*( 4) F 2 0.75 2.45 0.114 90. BD*( 1) F 1 -Cl 6 / 87. RY*( 6)Cl 6 2.43 0.58 0.099 91. BD*( 1) F 2 -Cl 6 / 51. RY*( 10) F 2 0.75 1.86 0.101 91. BD*( 1) F 2 -Cl 6 / 88. RY*( 7)Cl 6 4.09 0.79 0.153 91. BD*( 1) F 2 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 168.34 0.05 0.179 91. BD*( 1) F 2 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 168.34 0.05 0.179 91. BD*( 1) F 2 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 168.34 0.05 0.179 91. BD*( 1) F 2 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 168.34 0.05 0.179 92. BD*( 1) F 3 -Cl 6 / 42. RY*( 1) F 2 1.88 1.09 0.120 92. BD*( 1) F 3 -Cl 6 / 45. RY*( 4) F 2 0.75 2.45 0.114 92. BD*( 1) F 3 -Cl 6 / 87. RY*( 6)Cl 6 2.43 0.58 0.099 93. BD*( 1) F 4 -Cl 6 / 42. RY*( 1) F 2 1.88 1.09 0.120 93. BD*( 1) F 4 -Cl 6 / 45. RY*( 4) F 2 0.75 2.45 0.114 93. BD*( 1) F 4 -Cl 6 / 87. RY*( 6)Cl 6 2.43 0.58 0.099 94. BD*( 1) F 5 -Cl 6 / 42. RY*( 1) F 2 1.88 1.09 0.120 94. BD*( 1) F 5 -Cl 6 / 45. RY*( 4) F 2 0.75 2.45 0.114 94. BD*( 1) F 5 -Cl 6 / 87. RY*( 6)Cl 6 2.43 0.58 0.099 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Cl) 1. BD ( 1) F 1 -Cl 6 1.84596 -0.64117 93(g),91(g),92(g),94(g) 90(g),42(v),87(g) 2. BD ( 1) F 2 -Cl 6 1.79539 -0.71216 90(g),92(g),93(g),94(g) 91(g),42(g),45(g),87(g) 50(g) 3. BD ( 1) F 3 -Cl 6 1.84596 -0.64117 94(g),91(g),90(g),93(g) 92(g),42(v),87(g) 4. BD ( 1) F 4 -Cl 6 1.84596 -0.64117 90(g),91(g),92(g),94(g) 93(g),42(v),87(g) 5. BD ( 1) F 5 -Cl 6 1.84596 -0.64117 92(g),91(g),90(g),93(g) 94(g),42(v),87(g) 6. CR ( 1) F 1 1.99999 -24.56898 93(v) 7. CR ( 1) F 2 1.99998 -24.61481 90(v),92(v),93(v),94(v) 8. CR ( 1) F 3 1.99999 -24.56898 94(v) 9. CR ( 1) F 4 1.99999 -24.56898 90(v) 10. CR ( 1) F 5 1.99999 -24.56898 92(v) 11. CR ( 1)Cl 6 2.00000 -101.19748 12. CR ( 2)Cl 6 1.99995 -10.50765 91(g) 13. CR ( 3)Cl 6 1.99998 -7.58695 14. CR ( 4)Cl 6 1.99998 -7.58695 15. CR ( 5)Cl 6 1.99998 -7.58110 16. LP ( 1) F 1 1.99792 -1.18592 93(v),85(v),91(v) 17. LP ( 2) F 1 1.96310 -0.43926 82(v),92(v),94(v) 18. LP ( 3) F 1 1.95907 -0.48160 84(v),93(v),91(v) 19. LP ( 1) F 2 1.99774 -1.28386 87(v),90(v),92(v),93(v) 94(v) 20. LP ( 2) F 2 1.97396 -0.48147 92(v),94(v),83(v),86(v) 21. LP ( 3) F 2 1.97396 -0.48147 90(v),93(v),84(v),85(v) 22. LP ( 1) F 3 1.99792 -1.18592 94(v),86(v),91(v) 23. LP ( 2) F 3 1.96310 -0.43926 82(v),90(v),93(v) 24. LP ( 3) F 3 1.95907 -0.48160 83(v),94(v),91(v) 25. LP ( 1) F 4 1.99792 -1.18592 90(v),85(v),91(v) 26. LP ( 2) F 4 1.96310 -0.43926 82(v),92(v),94(v) 27. LP ( 3) F 4 1.95907 -0.48160 84(v),90(v),91(v) 28. LP ( 1) F 5 1.99792 -1.18592 92(v),86(v),91(v) 29. LP ( 2) F 5 1.96310 -0.43926 82(v),90(v),93(v) 30. LP ( 3) F 5 1.95907 -0.48160 83(v),92(v),91(v) 31. LP ( 1)Cl 6 1.99828 -0.90819 91(g) 32. RY*( 1) F 1 0.00068 1.33037 33. RY*( 2) F 1 0.00064 1.54311 34. RY*( 3) F 1 0.00047 2.11619 35. RY*( 4) F 1 0.00021 1.50404 36. RY*( 5) F 1 0.00008 2.15019 37. RY*( 6) F 1 0.00005 1.69973 38. RY*( 7) F 1 0.00003 2.23540 39. RY*( 8) F 1 0.00002 1.71170 40. RY*( 9) F 1 0.00000 3.32781 41. RY*( 10) F 1 0.00001 1.90090 42. RY*( 1) F 2 0.00450 1.24234 43. RY*( 2) F 2 0.00077 1.48558 44. RY*( 3) F 2 0.00077 1.48558 45. RY*( 4) F 2 0.00019 2.60080 46. RY*( 5) F 2 0.00008 1.84129 47. RY*( 6) F 2 0.00007 1.77231 48. RY*( 7) F 2 0.00006 1.61556 49. RY*( 8) F 2 0.00006 1.61556 50. RY*( 9) F 2 0.00001 4.11736 51. RY*( 10) F 2 0.00002 1.96490 52. RY*( 1) F 3 0.00068 1.33037 53. RY*( 2) F 3 0.00064 1.54311 54. RY*( 3) F 3 0.00047 2.11619 55. RY*( 4) F 3 0.00021 1.50404 56. RY*( 5) F 3 0.00008 2.15019 57. RY*( 6) F 3 0.00005 1.69973 58. RY*( 7) F 3 0.00002 1.71170 59. RY*( 8) F 3 0.00003 2.23540 60. RY*( 9) F 3 0.00000 3.32781 61. RY*( 10) F 3 0.00001 1.90090 62. RY*( 1) F 4 0.00068 1.33037 63. RY*( 2) F 4 0.00064 1.54311 64. RY*( 3) F 4 0.00047 2.11619 65. RY*( 4) F 4 0.00021 1.50404 66. RY*( 5) F 4 0.00008 2.15019 67. RY*( 6) F 4 0.00005 1.69973 68. RY*( 7) F 4 0.00003 2.23540 69. RY*( 8) F 4 0.00002 1.71170 70. RY*( 9) F 4 0.00000 3.32781 71. RY*( 10) F 4 0.00001 1.90090 72. RY*( 1) F 5 0.00068 1.33037 73. RY*( 2) F 5 0.00064 1.54311 74. RY*( 3) F 5 0.00047 2.11619 75. RY*( 4) F 5 0.00021 1.50404 76. RY*( 5) F 5 0.00008 2.15019 77. RY*( 6) F 5 0.00005 1.69973 78. RY*( 7) F 5 0.00002 1.71170 79. RY*( 8) F 5 0.00003 2.23540 80. RY*( 9) F 5 0.00000 3.32781 81. RY*( 10) F 5 0.00001 1.90090 82. RY*( 1)Cl 6 0.01841 0.64205 83. RY*( 2)Cl 6 0.01492 0.58604 84. RY*( 3)Cl 6 0.01492 0.58604 85. RY*( 4)Cl 6 0.00725 0.57328 86. RY*( 5)Cl 6 0.00725 0.57328 87. RY*( 6)Cl 6 0.00594 0.73290 88. RY*( 7)Cl 6 0.00037 0.89588 89. RY*( 8)Cl 6 0.00000 4.14438 90. BD*( 1) F 1 -Cl 6 0.22305 0.15382 93(g),92(g),94(g),91(g) 87(g),42(v),45(v) 91. BD*( 1) F 2 -Cl 6 0.22004 0.10098 90(g),92(g),93(g),94(g) 88(g),51(g) 92. BD*( 1) F 3 -Cl 6 0.22305 0.15382 94(g),90(g),93(g),91(g) 87(g),42(v),45(v) 93. BD*( 1) F 4 -Cl 6 0.22305 0.15382 90(g),94(g),92(g),91(g) 87(g),42(v),45(v) 94. BD*( 1) F 5 -Cl 6 0.22305 0.15382 92(g),90(g),93(g),91(g) 87(g),42(v),45(v) ------------------------------- Total Lewis 60.80337 ( 98.0699%) Valence non-Lewis 1.11225 ( 1.7940%) Rydberg non-Lewis 0.08438 ( 0.1361%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-027|FOpt|RB3LYP|6-31G(d,p)|Cl1F5|YH1121 8|20-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine pop=(full,nbo)||Title Card Required||0,1|F,0.,1.69367 08105,-0.1927372858|F,0.,0.,1.329030627|F,-1.6936708105,0.,-0.19273728 58|F,0.,-1.6936708105,-0.1927372858|F,1.6936708105,0.,-0.1927372858|Cl ,0.,0.,-0.3241292557||Version=EM64W-G09RevD.01|State=1-A1|HF=-958.9836 64|RMSD=3.848e-009|RMSF=5.949e-005|Dipole=0.,0.,-0.3293382|Quadrupole= -1.1381541,-1.1381541,2.2763081,0.,0.,0.|PG=C04V [C4(F1Cl1),2SGV(F2)]| |@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 16:42:20 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_ClF5.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,0.,1.6936708105,-0.1927372858 F,0,0.,0.,1.329030627 F,0,-1.6936708105,0.,-0.1927372858 F,0,0.,-1.6936708105,-0.1927372858 F,0,1.6936708105,0.,-0.1927372858 Cl,0,0.,0.,-0.3241292557 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.6988 calculate D2E/DX2 analytically ! ! R2 R(2,6) 1.6532 calculate D2E/DX2 analytically ! ! R3 R(3,6) 1.6988 calculate D2E/DX2 analytically ! ! R4 R(4,6) 1.6988 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.6988 calculate D2E/DX2 analytically ! ! A1 A(1,6,2) 85.564 calculate D2E/DX2 analytically ! ! A2 A(1,6,3) 89.6572 calculate D2E/DX2 analytically ! ! A3 A(1,6,5) 89.6572 calculate D2E/DX2 analytically ! ! A4 A(2,6,3) 85.564 calculate D2E/DX2 analytically ! ! A5 A(2,6,4) 85.564 calculate D2E/DX2 analytically ! ! A6 A(2,6,5) 85.564 calculate D2E/DX2 analytically ! ! A7 A(3,6,4) 89.6572 calculate D2E/DX2 analytically ! ! A8 A(4,6,5) 89.6572 calculate D2E/DX2 analytically ! ! A9 L(1,6,4,2,-1) 171.128 calculate D2E/DX2 analytically ! ! A10 L(3,6,5,1,-1) 179.3145 calculate D2E/DX2 analytically ! ! A11 L(1,6,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A12 L(3,6,5,1,-2) 171.1544 calculate D2E/DX2 analytically ! ! D1 D(1,6,3,2) -85.5772 calculate D2E/DX2 analytically ! ! D2 D(1,6,5,2) 85.5772 calculate D2E/DX2 analytically ! ! D3 D(2,6,4,3) 85.5772 calculate D2E/DX2 analytically ! ! D4 D(2,6,5,4) 85.5772 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 9 0 0.000000 1.693671 -0.192737 2 9 0 0.000000 0.000000 1.329031 3 9 0 -1.693671 0.000000 -0.192737 4 9 0 0.000000 -1.693671 -0.192737 5 9 0 1.693671 0.000000 -0.192737 6 17 0 0.000000 0.000000 -0.324129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.276905 0.000000 3 F 2.395212 2.276905 0.000000 4 F 3.387342 2.276905 2.395212 0.000000 5 F 2.395212 2.276905 3.387342 2.395212 0.000000 6 Cl 1.698760 1.653160 1.698760 1.698760 1.698760 6 6 Cl 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 9 0 0.000000 1.693671 0.184875 2 9 0 0.000000 0.000000 -1.336893 3 9 0 1.693671 0.000000 0.184875 4 9 0 0.000000 -1.693671 0.184875 5 9 0 -1.693671 0.000000 0.184875 6 17 0 0.000000 0.000000 0.316267 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3907900 3.3907900 2.3183665 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.8090007001 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.19D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_ClF5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. 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. SCF Done: E(RB3LYP) = -958.983663986 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 94 NOA= 31 NOB= 31 NVA= 63 NVB= 63 **** Warning!!: The largest alpha MO coefficient is 0.12957907D+02 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. 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. Keep R1 ints in memory in symmetry-blocked form, NReq=12541515. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.63D-14 8.33D-09 XBig12= 4.37D+01 4.38D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.63D-14 8.33D-09 XBig12= 1.11D+01 7.15D-01. 12 vectors produced by pass 2 Test12= 1.63D-14 8.33D-09 XBig12= 3.91D-01 2.11D-01. 12 vectors produced by pass 3 Test12= 1.63D-14 8.33D-09 XBig12= 9.35D-03 3.37D-02. 12 vectors produced by pass 4 Test12= 1.63D-14 8.33D-09 XBig12= 6.42D-05 2.66D-03. 12 vectors produced by pass 5 Test12= 1.63D-14 8.33D-09 XBig12= 8.97D-07 4.07D-04. 12 vectors produced by pass 6 Test12= 1.63D-14 8.33D-09 XBig12= 1.02D-08 2.52D-05. 5 vectors produced by pass 7 Test12= 1.63D-14 8.33D-09 XBig12= 2.38D-11 1.67D-06. 3 vectors produced by pass 8 Test12= 1.63D-14 8.33D-09 XBig12= 4.61D-14 7.00D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 92 with 12 vectors. Isotropic polarizability for W= 0.000000 28.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.96240 -24.79126 -24.74126 -24.74126 -24.74126 Alpha occ. eigenvalues -- -24.74126 -9.82808 -7.59110 -7.59110 -7.58391 Alpha occ. eigenvalues -- -1.35486 -1.22813 -1.22418 -1.22418 -1.18773 Alpha occ. eigenvalues -- -0.93082 -0.65790 -0.65790 -0.65255 -0.50614 Alpha occ. eigenvalues -- -0.50614 -0.49494 -0.47912 -0.45590 -0.43561 Alpha occ. eigenvalues -- -0.43561 -0.43439 -0.42490 -0.42490 -0.40587 Alpha occ. eigenvalues -- -0.37282 Alpha virt. eigenvalues -- -0.16324 -0.08660 -0.08660 0.30510 0.36987 Alpha virt. eigenvalues -- 0.36987 0.44828 0.49981 0.55218 0.55218 Alpha virt. eigenvalues -- 0.74765 0.75433 1.02867 1.04959 1.09062 Alpha virt. eigenvalues -- 1.09062 1.09105 1.12117 1.12326 1.12326 Alpha virt. eigenvalues -- 1.17108 1.24790 1.24790 1.27844 1.36304 Alpha virt. eigenvalues -- 1.40040 1.40040 1.44671 1.46931 1.70950 Alpha virt. eigenvalues -- 1.71552 1.71552 1.73276 1.79418 1.79418 Alpha virt. eigenvalues -- 1.81383 1.82017 1.82522 1.84390 1.84390 Alpha virt. eigenvalues -- 1.87750 1.88927 1.88927 1.93285 1.93570 Alpha virt. eigenvalues -- 1.95437 1.95510 1.95836 1.95836 2.04459 Alpha virt. eigenvalues -- 2.07054 2.07054 2.24806 2.24806 2.57190 Alpha virt. eigenvalues -- 2.70781 2.88184 3.79153 3.83226 4.32061 Alpha virt. eigenvalues -- 4.32061 4.38069 6.41209 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.96240 -24.79126 -24.74126 -24.74126 -24.74126 1 1 F 1S -0.00004 0.00001 0.49657 0.49650 0.00000 2 2S -0.00016 0.00010 0.01014 0.00975 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00004 4 2PY -0.00002 -0.00002 -0.00029 -0.00022 0.00000 5 2PZ 0.00002 -0.00004 0.00002 0.00003 0.00000 6 3S 0.00077 -0.00019 0.00649 0.00757 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00004 8 3PY -0.00025 0.00007 0.00024 0.00000 0.00000 9 3PZ -0.00007 0.00017 0.00002 -0.00003 0.00000 10 4XX -0.00011 0.00009 -0.00381 -0.00398 0.00000 11 4YY -0.00017 0.00002 -0.00389 -0.00412 0.00000 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67 3PX -0.00016 -0.00004 0.00004 0.00000 0.00000 68 3PY -0.00010 0.00001 0.00022 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00014 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY -0.00024 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 3S 0.00286 0.00025 0.00000 0.00000 0.00004 82 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 83 3PY 0.00831 -0.00036 0.00000 0.00000 0.00009 84 3PZ 0.00012 0.00001 0.00000 0.00000 0.00067 85 4S 0.00006 0.00112 0.00000 0.00000 0.00000 86 4PX 0.00000 0.00000 0.00037 0.00001 0.00000 87 4PY 0.00003 0.00095 0.00000 0.00000 0.00004 88 4PZ 0.00016 -0.00002 0.00000 0.00000 0.00039 89 5XX -0.00022 -0.00001 0.00000 0.00000 0.00000 90 5YY 0.00247 -0.00005 0.00000 0.00000 0.00003 91 5ZZ -0.00020 0.00001 0.00000 0.00000 0.00000 92 5XY 0.00000 0.00000 0.00048 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00001 0.00001 0.00000 94 5YZ -0.00001 0.00001 0.00000 0.00000 0.00038 61 62 63 64 65 61 5 F 1S 2.08795 62 2S -0.05261 0.55899 63 2PX 0.00000 0.00000 0.62524 64 2PY 0.00000 0.00000 0.00000 0.87706 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.87414 66 3S -0.04171 0.45451 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.22207 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.30564 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.30734 70 4XX -0.00058 0.00863 0.00000 0.00000 0.00000 71 4YY -0.00040 0.00122 0.00000 0.00000 0.00000 72 4ZZ -0.00040 0.00138 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00012 -0.00266 -0.00131 0.00000 -0.00025 82 3PX 0.00009 -0.00192 0.03145 0.00000 0.00028 83 3PY 0.00000 0.00000 0.00000 0.00052 0.00000 84 3PZ -0.00001 0.00005 0.00127 0.00000 -0.00003 85 4S 0.00043 -0.00437 -0.00770 0.00000 -0.00061 86 4PX 0.00051 -0.00607 -0.00080 0.00000 0.00106 87 4PY 0.00000 0.00000 0.00000 0.00654 0.00000 88 4PZ 0.00000 0.00006 0.00091 0.00000 0.00419 89 5XX -0.00003 0.00146 0.01033 0.00000 0.00015 90 5YY 0.00000 -0.00002 -0.00020 0.00000 0.00000 91 5ZZ 0.00000 -0.00003 -0.00035 0.00000 0.00000 92 5XY 0.00000 0.00000 0.00000 0.00098 0.00000 93 5XZ 0.00000 -0.00002 0.00018 0.00000 0.00095 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.67615 67 3PX 0.00000 0.32046 68 3PY 0.00000 0.00000 0.42880 69 3PZ 0.00000 0.00000 0.00000 0.43414 70 4XX 0.01167 0.00000 0.00000 0.00000 0.00424 71 4YY -0.00062 0.00000 0.00000 0.00000 0.00001 72 4ZZ -0.00047 0.00000 0.00000 0.00000 0.00003 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 Cl 1S -0.00003 -0.00002 0.00000 0.00000 0.00000 77 2S 0.00134 0.00122 0.00000 0.00013 -0.00014 78 2PX 0.00024 -0.00373 0.00000 -0.00004 -0.00024 79 2PY 0.00000 0.00000 -0.00008 0.00000 0.00000 80 2PZ -0.00004 -0.00018 0.00000 0.00001 0.00000 81 3S -0.02574 -0.01723 0.00000 -0.00149 0.00286 82 3PX -0.01561 0.08500 0.00000 0.00086 0.00831 83 3PY 0.00000 0.00000 0.00273 0.00000 0.00000 84 3PZ 0.00121 0.00498 0.00000 -0.00144 0.00012 85 4S -0.02874 -0.03281 0.00000 -0.00215 0.00006 86 4PX -0.02923 -0.00500 0.00000 0.00277 0.00003 87 4PY 0.00000 0.00000 0.02052 0.00000 0.00000 88 4PZ 0.00021 0.00256 0.00000 0.01244 0.00016 89 5XX 0.00560 0.03272 0.00000 0.00055 0.00247 90 5YY 0.00018 -0.00364 0.00000 0.00002 -0.00022 91 5ZZ -0.00066 -0.00665 0.00000 0.00000 -0.00020 92 5XY 0.00000 0.00000 0.00558 0.00000 0.00000 93 5XZ 0.00015 0.00046 0.00000 0.00534 -0.00001 94 5YZ 0.00000 0.00000 0.00002 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00073 72 4ZZ 0.00020 0.00078 73 4XY 0.00000 0.00000 0.00143 74 4XZ 0.00000 0.00000 0.00000 0.00136 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 76 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 81 3S 0.00008 0.00025 0.00000 0.00004 0.00000 82 3PX -0.00033 -0.00036 0.00000 0.00009 0.00000 83 3PY 0.00000 0.00000 0.00071 0.00000 0.00000 84 3PZ -0.00003 0.00001 0.00000 0.00067 0.00000 85 4S 0.00068 0.00112 0.00000 0.00000 0.00000 86 4PX 0.00127 0.00095 0.00000 0.00004 0.00000 87 4PY 0.00000 0.00000 0.00037 0.00000 0.00001 88 4PZ 0.00003 -0.00002 0.00000 0.00039 0.00000 89 5XX -0.00004 -0.00005 0.00000 0.00003 0.00000 90 5YY 0.00001 -0.00001 0.00000 0.00000 0.00000 91 5ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 92 5XY 0.00000 0.00000 0.00048 0.00000 0.00000 93 5XZ -0.00001 0.00001 0.00000 0.00038 0.00000 94 5YZ 0.00000 0.00000 0.00001 0.00000 0.00001 76 77 78 79 80 76 6 Cl 1S 2.16364 77 2S -0.16765 2.41915 78 2PX 0.00000 0.00000 2.06493 79 2PY 0.00000 0.00000 0.00000 2.06493 80 2PZ 0.00000 0.00000 0.00000 0.00000 2.09218 81 3S 0.00107 -0.20839 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.06645 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.06645 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09097 85 4S 0.00167 -0.05469 0.00000 0.00000 0.00000 86 4PX 0.00000 0.00000 -0.00219 0.00000 0.00000 87 4PY 0.00000 0.00000 0.00000 -0.00219 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00533 89 5XX 0.00004 -0.00020 0.00000 0.00000 0.00000 90 5YY 0.00004 -0.00020 0.00000 0.00000 0.00000 91 5ZZ 0.00006 -0.00513 0.00000 0.00000 0.00000 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 1.79224 82 3PX 0.00000 0.68334 83 3PY 0.00000 0.00000 0.68334 84 3PZ 0.00000 0.00000 0.00000 0.88715 85 4S 0.35231 0.00000 0.00000 0.00000 0.24289 86 4PX 0.00000 0.03118 0.00000 0.00000 0.00000 87 4PY 0.00000 0.00000 0.03118 0.00000 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.11584 0.00000 89 5XX -0.04665 0.00000 0.00000 0.00000 -0.02070 90 5YY -0.04665 0.00000 0.00000 0.00000 -0.02070 91 5ZZ 0.01381 0.00000 0.00000 0.00000 0.01124 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PX 0.05633 87 4PY 0.00000 0.05633 88 4PZ 0.00000 0.00000 0.09872 89 5XX 0.00000 0.00000 0.00000 0.04610 90 5YY 0.00000 0.00000 0.00000 -0.00636 0.04610 91 5ZZ 0.00000 0.00000 0.00000 -0.00583 -0.00583 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 5ZZ 0.03118 92 5XY 0.00000 0.01741 93 5XZ 0.00000 0.00000 0.01409 94 5YZ 0.00000 0.00000 0.00000 0.01409 Gross orbital populations: 1 1 1 F 1S 1.99336 2 2S 0.95818 3 2PX 1.18911 4 2PY 0.87843 5 2PZ 1.18612 6 3S 1.00945 7 3PX 0.75263 8 3PY 0.58169 9 3PZ 0.75219 10 4XX 0.00302 11 4YY 0.03572 12 4ZZ 0.00330 13 4XY 0.00345 14 4XZ 0.00014 15 4YZ 0.00332 16 2 F 1S 1.99344 17 2S 0.96913 18 2PX 1.21976 19 2PY 1.21976 20 2PZ 0.80346 21 3S 1.00468 22 3PX 0.74239 23 3PY 0.74239 24 3PZ 0.52499 25 4XX 0.00340 26 4YY 0.00340 27 4ZZ 0.04001 28 4XY 0.00030 29 4XZ 0.00428 30 4YZ 0.00428 31 3 F 1S 1.99336 32 2S 0.95818 33 2PX 0.87843 34 2PY 1.18911 35 2PZ 1.18612 36 3S 1.00945 37 3PX 0.58169 38 3PY 0.75263 39 3PZ 0.75219 40 4XX 0.03572 41 4YY 0.00302 42 4ZZ 0.00330 43 4XY 0.00345 44 4XZ 0.00332 45 4YZ 0.00014 46 4 F 1S 1.99336 47 2S 0.95818 48 2PX 1.18911 49 2PY 0.87843 50 2PZ 1.18612 51 3S 1.00945 52 3PX 0.75263 53 3PY 0.58169 54 3PZ 0.75219 55 4XX 0.00302 56 4YY 0.03572 57 4ZZ 0.00330 58 4XY 0.00345 59 4XZ 0.00014 60 4YZ 0.00332 61 5 F 1S 1.99336 62 2S 0.95818 63 2PX 0.87843 64 2PY 1.18911 65 2PZ 1.18612 66 3S 1.00945 67 3PX 0.58169 68 3PY 0.75263 69 3PZ 0.75219 70 4XX 0.03572 71 4YY 0.00302 72 4ZZ 0.00330 73 4XY 0.00345 74 4XZ 0.00332 75 4YZ 0.00014 76 6 Cl 1S 1.99874 77 2S 1.99117 78 2PX 1.98833 79 2PY 1.98833 80 2PZ 1.99018 81 3S 1.70745 82 3PX 0.87458 83 3PY 0.87458 84 3PZ 1.05249 85 4S 0.17846 86 4PX 0.08360 87 4PY 0.08360 88 4PZ 0.22000 89 5XX 0.05753 90 5YY 0.05753 91 5ZZ 0.05788 92 5XY 0.04561 93 5XZ 0.03691 94 5YZ 0.03691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 F 9.323323 -0.023156 -0.009222 0.001062 -0.009222 0.067332 2 F -0.023156 9.259581 -0.023156 -0.023156 -0.023156 0.108688 3 F -0.009222 -0.023156 9.323323 -0.009222 0.001062 0.067332 4 F 0.001062 -0.023156 -0.009222 9.323323 -0.009222 0.067332 5 F -0.009222 -0.023156 0.001062 -0.009222 9.323323 0.067332 6 Cl 0.067332 0.108688 0.067332 0.067332 0.067332 14.945873 Mulliken charges: 1 1 F -0.350116 2 F -0.275645 3 F -0.350116 4 F -0.350116 5 F -0.350116 6 Cl 1.676111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.350116 2 F -0.275645 3 F -0.350116 4 F -0.350116 5 F -0.350116 6 Cl 1.676111 APT charges: 1 1 F -0.547860 2 F -0.374195 3 F -0.547860 4 F -0.547860 5 F -0.547860 6 Cl 2.565637 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F -0.547860 2 F -0.374195 3 F -0.547860 4 F -0.547860 5 F -0.547860 6 Cl 2.565637 Electronic spatial extent (au): = 519.9209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8371 Tot= 0.8371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8510 YY= -38.8510 ZZ= -34.2584 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5309 YY= -1.5309 ZZ= 3.0617 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1204 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5830 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5830 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.1831 YYYY= -190.1831 ZZZZ= -78.3674 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.9962 XXZZ= -44.7775 YYZZ= -44.7775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.118090007001D+02 E-N=-3.103760926552D+03 KE= 9.542027021757D+02 Symmetry A1 KE= 6.444746552549D+02 Symmetry A2 KE= 1.273670730890D+01 Symmetry B1 KE= 1.484956698060D+02 Symmetry B2 KE= 1.484956698060D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.962404 136.913406 2 (A1)--O -24.791255 37.083979 3 (A1)--O -24.741264 37.087463 4 (B2)--O -24.741263 37.084372 5 (E)--O -24.741261 37.081531 6 (E)--O -24.741261 37.081531 7 (A1)--O -9.828079 21.595212 8 (E)--O -7.591097 20.556797 9 (E)--O -7.591097 20.556797 10 (A1)--O -7.583906 20.567525 11 (A1)--O -1.354858 3.196846 12 (A1)--O -1.228133 3.908018 13 (E)--O -1.224183 3.713563 14 (E)--O -1.224183 3.713563 15 (B2)--O -1.187733 4.019271 16 (A1)--O -0.930819 4.303092 17 (E)--O -0.657901 3.093427 18 (E)--O -0.657901 3.093427 19 (A1)--O -0.652545 2.965144 20 (E)--O -0.506139 3.007255 21 (E)--O -0.506139 3.007255 22 (B1)--O -0.494939 2.823190 23 (B2)--O -0.479116 3.234469 24 (A1)--O -0.455903 3.212838 25 (E)--O -0.435607 3.302300 26 (E)--O -0.435607 3.302300 27 (B2)--O -0.434388 3.314176 28 (E)--O -0.424898 3.492961 29 (E)--O -0.424898 3.492961 30 (A2)--O -0.405869 3.545164 31 (A1)--O -0.372824 3.751517 32 (A1)--V -0.163241 4.556033 33 (E)--V -0.086603 4.688468 34 (E)--V -0.086603 4.688468 35 (A1)--V 0.305102 2.393146 36 (E)--V 0.369869 2.154108 37 (E)--V 0.369869 2.154108 38 (A1)--V 0.448280 2.227306 39 (B1)--V 0.499807 3.058732 40 (E)--V 0.552175 3.028997 41 (E)--V 0.552175 3.028997 42 (A1)--V 0.747648 3.295458 43 (B2)--V 0.754328 3.491966 44 (B2)--V 1.028667 3.183504 45 (A1)--V 1.049587 3.430867 46 (E)--V 1.090617 4.206327 47 (E)--V 1.090617 4.206327 48 (B1)--V 1.091050 4.189220 49 (A1)--V 1.121170 4.338635 50 (E)--V 1.123265 4.014768 51 (E)--V 1.123265 4.014768 52 (B2)--V 1.171084 4.510131 53 (E)--V 1.247895 4.385455 54 (E)--V 1.247895 4.385455 55 (A1)--V 1.278442 4.151373 56 (A2)--V 1.363038 4.482864 57 (E)--V 1.400403 4.208046 58 (E)--V 1.400403 4.208046 59 (B2)--V 1.446705 3.399111 60 (A1)--V 1.469306 3.341200 61 (B2)--V 1.709504 2.828460 62 (E)--V 1.715516 2.792641 63 (E)--V 1.715516 2.792641 64 (B1)--V 1.732761 2.754106 65 (E)--V 1.794180 2.998550 66 (E)--V 1.794180 2.998550 67 (A1)--V 1.813834 2.922995 68 (B1)--V 1.820175 2.842731 69 (A2)--V 1.825222 2.826762 70 (E)--V 1.843904 3.218106 71 (E)--V 1.843904 3.218106 72 (B2)--V 1.877503 3.095105 73 (E)--V 1.889275 3.280463 74 (E)--V 1.889275 3.280463 75 (A2)--V 1.932851 3.309896 76 (B1)--V 1.935701 3.211316 77 (B2)--V 1.954369 3.196754 78 (A1)--V 1.955102 3.674157 79 (E)--V 1.958356 3.219365 80 (E)--V 1.958356 3.219365 81 (A1)--V 2.044590 4.919719 82 (E)--V 2.070536 3.694569 83 (E)--V 2.070536 3.694569 84 (E)--V 2.248060 5.331258 85 (E)--V 2.248060 5.331258 86 (A1)--V 2.571904 5.507263 87 (B2)--V 2.707808 5.214633 88 (A1)--V 2.881843 6.827213 89 (B2)--V 3.791528 10.850730 90 (A1)--V 3.832265 10.841893 91 (E)--V 4.320606 12.506080 92 (E)--V 4.320606 12.506080 93 (A1)--V 4.380693 13.800874 94 (A1)--V 6.412088 16.815750 Total kinetic energy from orbitals= 9.542027021757D+02 Exact polarizability: 33.247 0.000 33.247 0.000 0.000 20.265 Approx polarizability: 67.332 0.000 67.332 0.000 0.000 33.073 ******************************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: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.56888 2 F 1 S Val( 2S) 1.95550 -1.30872 3 F 1 S Ryd( 3S) 0.00079 1.35274 4 F 1 S Ryd( 4S) 0.00020 3.49681 5 F 1 px Val( 2p) 1.96165 -0.43813 6 F 1 px Ryd( 3p) 0.00049 1.29179 7 F 1 py Val( 2p) 1.53151 -0.44222 8 F 1 py Ryd( 3p) 0.00041 2.51293 9 F 1 pz Val( 2p) 1.95958 -0.43902 10 F 1 pz Ryd( 3p) 0.00019 1.32014 11 F 1 dxy Ryd( 3d) 0.00162 1.85515 12 F 1 dxz Ryd( 3d) 0.00004 1.80646 13 F 1 dyz Ryd( 3d) 0.00154 1.86700 14 F 1 dx2y2 Ryd( 3d) 0.00178 2.08505 15 F 1 dz2 Ryd( 3d) 0.00065 1.92592 16 F 2 S Cor( 1S) 1.99998 -24.61474 17 F 2 S Val( 2S) 1.95714 -1.35407 18 F 2 S Ryd( 3S) 0.00422 1.25057 19 F 2 S Ryd( 4S) 0.00008 3.47565 20 F 2 px Val( 2p) 1.97224 -0.48012 21 F 2 px Ryd( 3p) 0.00063 1.26481 22 F 2 py Val( 2p) 1.97224 -0.48012 23 F 2 py Ryd( 3p) 0.00063 1.26481 24 F 2 pz Val( 2p) 1.42054 -0.48276 25 F 2 pz Ryd( 3p) 0.00025 3.01466 26 F 2 dxy Ryd( 3d) 0.00007 1.77231 27 F 2 dxz Ryd( 3d) 0.00193 1.83498 28 F 2 dyz Ryd( 3d) 0.00193 1.83498 29 F 2 dx2y2 Ryd( 3d) 0.00008 1.84129 30 F 2 dz2 Ryd( 3d) 0.00274 2.18225 31 F 3 S Cor( 1S) 1.99999 -24.56888 32 F 3 S Val( 2S) 1.95550 -1.30872 33 F 3 S Ryd( 3S) 0.00079 1.35274 34 F 3 S Ryd( 4S) 0.00020 3.49681 35 F 3 px Val( 2p) 1.53151 -0.44222 36 F 3 px Ryd( 3p) 0.00041 2.51293 37 F 3 py Val( 2p) 1.96165 -0.43813 38 F 3 py Ryd( 3p) 0.00049 1.29179 39 F 3 pz Val( 2p) 1.95958 -0.43902 40 F 3 pz Ryd( 3p) 0.00019 1.32014 41 F 3 dxy Ryd( 3d) 0.00162 1.85515 42 F 3 dxz Ryd( 3d) 0.00154 1.86700 43 F 3 dyz Ryd( 3d) 0.00004 1.80646 44 F 3 dx2y2 Ryd( 3d) 0.00178 2.08505 45 F 3 dz2 Ryd( 3d) 0.00065 1.92592 46 F 4 S Cor( 1S) 1.99999 -24.56888 47 F 4 S Val( 2S) 1.95550 -1.30872 48 F 4 S Ryd( 3S) 0.00079 1.35274 49 F 4 S Ryd( 4S) 0.00020 3.49681 50 F 4 px Val( 2p) 1.96165 -0.43813 51 F 4 px Ryd( 3p) 0.00049 1.29179 52 F 4 py Val( 2p) 1.53151 -0.44222 53 F 4 py Ryd( 3p) 0.00041 2.51293 54 F 4 pz Val( 2p) 1.95958 -0.43902 55 F 4 pz Ryd( 3p) 0.00019 1.32014 56 F 4 dxy Ryd( 3d) 0.00162 1.85515 57 F 4 dxz Ryd( 3d) 0.00004 1.80646 58 F 4 dyz Ryd( 3d) 0.00154 1.86700 59 F 4 dx2y2 Ryd( 3d) 0.00178 2.08505 60 F 4 dz2 Ryd( 3d) 0.00065 1.92592 61 F 5 S Cor( 1S) 1.99999 -24.56888 62 F 5 S Val( 2S) 1.95550 -1.30872 63 F 5 S Ryd( 3S) 0.00079 1.35274 64 F 5 S Ryd( 4S) 0.00020 3.49681 65 F 5 px Val( 2p) 1.53151 -0.44222 66 F 5 px Ryd( 3p) 0.00041 2.51293 67 F 5 py Val( 2p) 1.96165 -0.43813 68 F 5 py Ryd( 3p) 0.00049 1.29179 69 F 5 pz Val( 2p) 1.95958 -0.43902 70 F 5 pz Ryd( 3p) 0.00019 1.32014 71 F 5 dxy Ryd( 3d) 0.00162 1.85515 72 F 5 dxz Ryd( 3d) 0.00154 1.86700 73 F 5 dyz Ryd( 3d) 0.00004 1.80646 74 F 5 dx2y2 Ryd( 3d) 0.00178 2.08505 75 F 5 dz2 Ryd( 3d) 0.00065 1.92592 76 Cl 6 S Cor( 1S) 2.00000 -101.19748 77 Cl 6 S Cor( 2S) 1.99995 -10.50775 78 Cl 6 S Val( 3S) 1.81010 -0.99264 79 Cl 6 S Ryd( 4S) 0.01213 1.08459 80 Cl 6 S Ryd( 5S) 0.00001 4.14088 81 Cl 6 px Cor( 2p) 1.99998 -7.58695 82 Cl 6 px Val( 3p) 0.90816 -0.42674 83 Cl 6 px Ryd( 4p) 0.00836 0.51220 84 Cl 6 py Cor( 2p) 1.99998 -7.58695 85 Cl 6 py Val( 3p) 0.90816 -0.42674 86 Cl 6 py Ryd( 4p) 0.00836 0.51220 87 Cl 6 pz Cor( 2p) 1.99998 -7.58110 88 Cl 6 pz Val( 3p) 1.21748 -0.46691 89 Cl 6 pz Ryd( 4p) 0.01217 0.40673 90 Cl 6 dxy Ryd( 3d) 0.01841 0.64205 91 Cl 6 dxz Ryd( 3d) 0.01497 0.64828 92 Cl 6 dyz Ryd( 3d) 0.01497 0.64828 93 Cl 6 dx2y2 Ryd( 3d) 0.03542 0.83343 94 Cl 6 dz2 Ryd( 3d) 0.03301 0.81129 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.41592 1.99999 7.40823 0.00770 9.41592 F 2 -0.33470 1.99998 7.32215 0.01257 9.33470 F 3 -0.41592 1.99999 7.40823 0.00770 9.41592 F 4 -0.41592 1.99999 7.40823 0.00770 9.41592 F 5 -0.41592 1.99999 7.40823 0.00770 9.41592 Cl 6 1.99839 9.99988 4.84390 0.15783 15.00161 ======================================================================= * Total * 0.00000 19.99980 41.79899 0.20121 62.00000 Natural Population -------------------------------------------------------- Core 19.99980 ( 99.9990% of 20) Valence 41.79899 ( 99.5214% of 42) Natural Minimal Basis 61.79879 ( 99.6755% of 62) Natural Rydberg Basis 0.20121 ( 0.3245% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 2 [core]2S( 1.96)2p( 5.37)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 5 [core]2S( 1.96)2p( 5.45)3d( 0.01) Cl 6 [core]3S( 1.81)3p( 3.03)4S( 0.01)3d( 0.12)4p( 0.03) 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 60.80337 1.19663 10 5 0 16 5 5 0.12 2(2) 1.90 60.80337 1.19663 10 5 0 16 5 5 0.12 3(1) 1.80 60.80337 1.19663 10 5 0 16 1 5 0.12 4(2) 1.80 60.80337 1.19663 10 5 0 16 1 5 0.12 5(1) 1.70 60.80337 1.19663 10 5 0 16 0 5 0.12 6(2) 1.70 60.80337 1.19663 10 5 0 16 0 5 0.12 7(1) 1.60 60.80337 1.19663 10 5 0 16 0 5 0.12 8(2) 1.60 60.80337 1.19663 10 5 0 16 0 5 0.12 9(1) 1.50 60.80337 1.19663 10 5 0 16 0 5 0.12 10(2) 1.50 60.80337 1.19663 10 5 0 16 0 5 0.12 11(1) 1.70 60.80337 1.19663 10 5 0 16 0 5 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99980 ( 99.999% of 20) Valence Lewis 40.80356 ( 97.151% of 42) ================== ============================ Total Lewis 60.80337 ( 98.070% of 62) ----------------------------------------------------- Valence non-Lewis 1.11225 ( 1.794% of 62) Rydberg non-Lewis 0.08438 ( 0.136% of 62) ================== ============================ Total non-Lewis 1.19663 ( 1.930% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.84596) BD ( 1) F 1 -Cl 6 ( 78.29%) 0.8848* F 1 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0202 -0.0016 0.0000 0.0000 0.0009 0.0337 0.0204 ( 21.71%) 0.4659*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 -0.1511 0.1214 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 0.2726 0.1461 0.0000 0.0000 0.0269 0.5000 0.3417 2. (1.79539) BD ( 1) F 2 -Cl 6 ( 73.79%) 0.8590* F 2 s( 6.55%)p14.23( 93.26%)d 0.03( 0.19%) 0.0000 0.2558 -0.0088 0.0019 0.0000 0.0000 0.0000 0.0000 0.9656 0.0096 0.0000 0.0000 0.0000 0.0000 0.0437 ( 26.21%) 0.5119*Cl 6 s( 11.02%)p 5.09( 56.09%)d 2.99( 32.89%) 0.0000 0.0000 0.3206 0.0858 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7089 0.2416 0.0000 0.0000 0.0000 0.0000 0.5735 3. (1.84596) BD ( 1) F 3 -Cl 6 ( 78.29%) 0.8848* F 3 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0202 -0.0016 0.0000 0.0009 0.0000 -0.0337 0.0204 ( 21.71%) 0.4659*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 -0.1511 0.1214 -0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 0.2726 0.1461 0.0000 0.0269 0.0000 -0.5000 0.3417 4. (1.84596) BD ( 1) F 4 -Cl 6 ( 78.29%) 0.8848* F 4 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0202 0.0016 0.0000 0.0000 0.0009 -0.0337 -0.0204 ( 21.71%) 0.4659*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 0.1511 -0.1214 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 -0.2726 -0.1461 0.0000 0.0000 0.0269 -0.5000 -0.3417 5. (1.84596) BD ( 1) F 5 -Cl 6 ( 78.29%) 0.8848* F 5 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0202 0.0016 0.0000 0.0009 0.0000 0.0337 -0.0204 ( 21.71%) 0.4659*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 0.1511 -0.1214 0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 -0.2726 -0.1461 0.0000 0.0269 0.0000 0.5000 -0.3417 6. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99998) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99998) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99792) LP ( 1) F 1 s( 87.16%)p 0.15( 12.84%)d 0.00( 0.00%) 0.0000 0.9336 -0.0021 -0.0006 0.0000 0.0000 0.2705 -0.0016 -0.2349 0.0007 0.0000 0.0000 0.0060 -0.0007 -0.0006 17. (1.96310) LP ( 2) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0022 0.0000 0.0000 0.0000 18. (1.95907) LP ( 3) F 1 s( 4.84%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0000 0.0000 0.0853 0.0027 0.9714 -0.0024 0.0000 0.0000 -0.0260 0.0013 0.0032 19. (1.99774) LP ( 1) F 2 s( 93.44%)p 0.07( 6.56%)d 0.00( 0.00%) 0.0000 0.9666 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.2562 0.0005 0.0000 0.0000 0.0000 0.0000 0.0020 20. (1.97396) LP ( 2) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0294 0.0000 0.0000 0.0000 21. (1.97396) LP ( 3) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0294 0.0000 0.0000 22. (1.99792) LP ( 1) F 3 s( 87.16%)p 0.15( 12.84%)d 0.00( 0.00%) 0.0000 0.9336 -0.0021 -0.0006 0.2705 -0.0016 0.0000 0.0000 -0.2349 0.0007 0.0000 0.0060 0.0000 0.0007 -0.0006 23. (1.96310) LP ( 2) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 -0.0268 0.0000 0.0022 0.0000 0.0000 24. (1.95907) LP ( 3) F 3 s( 4.84%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0853 0.0027 0.0000 0.0000 0.9714 -0.0024 0.0000 -0.0260 0.0000 -0.0013 0.0032 25. (1.99792) LP ( 1) F 4 s( 87.16%)p 0.15( 12.84%)d 0.00( 0.00%) 0.0000 0.9336 -0.0021 -0.0006 0.0000 0.0000 -0.2705 0.0016 -0.2349 0.0007 0.0000 0.0000 -0.0060 -0.0007 -0.0006 26. (1.96310) LP ( 2) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0268 0.0022 0.0000 0.0000 0.0000 27. (1.95907) LP ( 3) F 4 s( 4.84%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0000 0.0000 -0.0853 -0.0027 0.9714 -0.0024 0.0000 0.0000 0.0260 0.0013 0.0032 28. (1.99792) LP ( 1) F 5 s( 87.16%)p 0.15( 12.84%)d 0.00( 0.00%) 0.0000 0.9336 -0.0021 -0.0006 -0.2705 0.0016 0.0000 0.0000 -0.2349 0.0007 0.0000 -0.0060 0.0000 0.0007 -0.0006 29. (1.96310) LP ( 2) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0268 0.0000 0.0022 0.0000 0.0000 30. (1.95907) LP ( 3) F 5 s( 4.84%)p19.67( 95.10%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 -0.0853 -0.0027 0.0000 0.0000 0.9714 -0.0024 0.0000 0.0260 0.0000 -0.0013 0.0032 31. (1.99828) LP ( 1)Cl 6 s( 80.54%)p 0.24( 19.40%)d 0.00( 0.06%) 0.0000 0.0000 0.8972 0.0215 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4393 0.0317 0.0000 0.0000 0.0000 0.0000 0.0249 32. (0.00068) RY*( 1) F 1 s( 84.08%)p 0.11( 9.11%)d 0.08( 6.81%) 0.0000 0.0039 0.8806 -0.2557 0.0000 0.0000 -0.0049 0.3007 -0.0020 0.0253 0.0000 0.0000 -0.0634 0.2118 0.1385 33. (0.00064) RY*( 2) F 1 s( 0.00%)p 1.00( 70.05%)d 0.43( 29.95%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8369 0.0000 0.0000 0.0000 0.0000 -0.5462 -0.0338 0.0000 0.0000 0.0000 34. (0.00047) RY*( 3) F 1 s( 32.17%)p 1.26( 40.57%)d 0.85( 27.26%) 0.0000 0.0005 0.3231 0.4662 0.0000 0.0000 0.0015 -0.6342 0.0146 -0.0574 0.0000 0.0000 0.4590 0.2474 0.0259 35. (0.00021) RY*( 4) F 1 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0626 0.1646 0.0000 0.0000 0.0056 -0.1389 -0.0053 0.8783 0.0000 0.0000 -0.3295 0.0936 -0.2466 36. (0.00008) RY*( 5) F 1 s( 27.74%)p 0.02( 0.66%)d 2.58( 71.60%) 37. (0.00005) RY*( 6) F 1 s( 0.00%)p 1.00( 15.82%)d 5.32( 84.18%) 38. (0.00003) RY*( 7) F 1 s( 12.96%)p 0.46( 6.01%)d 6.25( 81.03%) 39. (0.00002) RY*( 8) F 1 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 40. (0.00000) RY*( 9) F 1 s( 35.91%)p 1.32( 47.48%)d 0.46( 16.61%) 41. (0.00001) RY*(10) F 1 s( 4.03%)p 4.30( 17.32%)d19.51( 78.65%) 42. (0.00450) RY*( 1) F 2 s( 99.89%)p 0.00( 0.01%)d 0.00( 0.11%) 0.0000 0.0039 0.9994 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0095 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0325 43. (0.00077) RY*( 2) F 2 s( 0.00%)p 1.00( 76.72%)d 0.30( 23.28%) 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.0000 0.4825 0.0000 0.0000 0.0000 44. (0.00077) RY*( 3) F 2 s( 0.00%)p 1.00( 76.72%)d 0.30( 23.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.4825 0.0000 0.0000 45. (0.00019) RY*( 4) F 2 s( 30.02%)p 1.62( 48.78%)d 0.71( 21.20%) 0.0000 -0.0081 0.0162 0.5476 0.0000 0.0000 0.0000 0.0000 -0.0266 0.6979 0.0000 0.0000 0.0000 0.0000 0.4604 46. (0.00008) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00007) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00006) RY*( 7) F 2 s( 0.00%)p 1.00( 23.37%)d 3.28( 76.63%) 49. (0.00006) RY*( 8) F 2 s( 0.00%)p 1.00( 23.37%)d 3.28( 76.63%) 50. (0.00001) RY*( 9) F 2 s( 62.13%)p 0.61( 37.87%)d 0.00( 0.00%) 51. (0.00002) RY*(10) F 2 s( 7.97%)p 1.70( 13.52%)d 9.85( 78.51%) 52. (0.00068) RY*( 1) F 3 s( 84.08%)p 0.11( 9.11%)d 0.08( 6.81%) 0.0000 0.0039 0.8806 -0.2557 -0.0049 0.3007 0.0000 0.0000 -0.0020 0.0253 0.0000 -0.0634 0.0000 -0.2118 0.1385 53. (0.00064) RY*( 2) F 3 s( 0.00%)p 1.00( 70.05%)d 0.43( 29.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8369 0.0000 0.0000 -0.5462 0.0000 -0.0338 0.0000 0.0000 54. (0.00047) RY*( 3) F 3 s( 32.17%)p 1.26( 40.57%)d 0.85( 27.26%) 0.0000 0.0005 0.3231 0.4662 0.0015 -0.6342 0.0000 0.0000 0.0146 -0.0574 0.0000 0.4590 0.0000 -0.2474 0.0259 55. (0.00021) RY*( 4) F 3 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0626 0.1646 0.0056 -0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 -0.3295 0.0000 -0.0936 -0.2466 56. (0.00008) RY*( 5) F 3 s( 27.74%)p 0.02( 0.66%)d 2.58( 71.60%) 57. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 15.82%)d 5.32( 84.18%) 58. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 59. (0.00003) RY*( 8) F 3 s( 12.96%)p 0.46( 6.01%)d 6.25( 81.03%) 60. (0.00000) RY*( 9) F 3 s( 35.91%)p 1.32( 47.48%)d 0.46( 16.61%) 61. (0.00001) RY*(10) F 3 s( 4.03%)p 4.30( 17.32%)d19.51( 78.65%) 62. (0.00068) RY*( 1) F 4 s( 84.08%)p 0.11( 9.11%)d 0.08( 6.81%) 0.0000 0.0039 0.8806 -0.2557 0.0000 0.0000 0.0049 -0.3007 -0.0020 0.0253 0.0000 0.0000 0.0634 0.2118 0.1385 63. (0.00064) RY*( 2) F 4 s( 0.00%)p 1.00( 70.05%)d 0.43( 29.95%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8369 0.0000 0.0000 0.0000 0.0000 0.5462 -0.0338 0.0000 0.0000 0.0000 64. (0.00047) RY*( 3) F 4 s( 32.17%)p 1.26( 40.57%)d 0.85( 27.26%) 0.0000 0.0005 0.3231 0.4662 0.0000 0.0000 -0.0015 0.6342 0.0146 -0.0574 0.0000 0.0000 -0.4590 0.2474 0.0259 65. (0.00021) RY*( 4) F 4 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0626 0.1646 0.0000 0.0000 -0.0056 0.1389 -0.0053 0.8783 0.0000 0.0000 0.3295 0.0936 -0.2466 66. (0.00008) RY*( 5) F 4 s( 27.74%)p 0.02( 0.66%)d 2.58( 71.60%) 67. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 15.82%)d 5.32( 84.18%) 68. (0.00003) RY*( 7) F 4 s( 12.96%)p 0.46( 6.01%)d 6.25( 81.03%) 69. (0.00002) RY*( 8) F 4 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 70. (0.00000) RY*( 9) F 4 s( 35.91%)p 1.32( 47.48%)d 0.46( 16.61%) 71. (0.00001) RY*(10) F 4 s( 4.03%)p 4.30( 17.32%)d19.51( 78.65%) 72. (0.00068) RY*( 1) F 5 s( 84.08%)p 0.11( 9.11%)d 0.08( 6.81%) 0.0000 0.0039 0.8806 -0.2557 0.0049 -0.3007 0.0000 0.0000 -0.0020 0.0253 0.0000 0.0634 0.0000 -0.2118 0.1385 73. (0.00064) RY*( 2) F 5 s( 0.00%)p 1.00( 70.05%)d 0.43( 29.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8369 0.0000 0.0000 0.5462 0.0000 -0.0338 0.0000 0.0000 74. (0.00047) RY*( 3) F 5 s( 32.17%)p 1.26( 40.57%)d 0.85( 27.26%) 0.0000 0.0005 0.3231 0.4662 -0.0015 0.6342 0.0000 0.0000 0.0146 -0.0574 0.0000 -0.4590 0.0000 -0.2474 0.0259 75. (0.00021) RY*( 4) F 5 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0626 0.1646 -0.0056 0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 0.3295 0.0000 -0.0936 -0.2466 76. (0.00008) RY*( 5) F 5 s( 27.74%)p 0.02( 0.66%)d 2.58( 71.60%) 77. (0.00005) RY*( 6) F 5 s( 0.00%)p 1.00( 15.82%)d 5.32( 84.18%) 78. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 79. (0.00003) RY*( 8) F 5 s( 12.96%)p 0.46( 6.01%)d 6.25( 81.03%) 80. (0.00000) RY*( 9) F 5 s( 35.91%)p 1.32( 47.48%)d 0.46( 16.61%) 81. (0.00001) RY*(10) F 5 s( 4.03%)p 4.30( 17.32%)d19.51( 78.65%) 82. (0.01841) RY*( 1)Cl 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 83. (0.01492) RY*( 2)Cl 6 s( 0.00%)p 1.00( 13.06%)d 6.66( 86.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9324 0.0000 0.0000 0.0000 84. (0.01492) RY*( 3)Cl 6 s( 0.00%)p 1.00( 13.06%)d 6.66( 86.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3580 0.0000 0.0000 0.0000 0.0000 0.0000 0.9324 0.0000 0.0000 85. (0.00725) RY*( 4)Cl 6 s( 0.00%)p 1.00( 87.08%)d 0.15( 12.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9329 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3594 0.0000 0.0000 86. (0.00725) RY*( 5)Cl 6 s( 0.00%)p 1.00( 87.08%)d 0.15( 12.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3594 0.0000 0.0000 0.0000 87. (0.00594) RY*( 6)Cl 6 s( 26.67%)p 2.58( 68.82%)d 0.17( 4.50%) 0.0000 0.0000 0.0285 0.5154 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.8288 0.0000 0.0000 0.0000 0.0000 0.2122 88. (0.00037) RY*( 7)Cl 6 s( 67.13%)p 0.26( 17.28%)d 0.23( 15.59%) 0.0000 0.0000 0.0143 0.8096 0.1251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0760 0.4087 0.0000 0.0000 0.0000 0.0000 -0.3949 89. (0.00000) RY*( 8)Cl 6 s( 99.62%)p 0.00( 0.14%)d 0.00( 0.24%) 90. (0.22305) BD*( 1) F 1 -Cl 6 ( 21.71%) 0.4659* F 1 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 -0.9581 -0.0094 0.0202 0.0016 0.0000 0.0000 -0.0009 -0.0337 -0.0204 ( 78.29%) -0.8848*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 0.1511 -0.1214 0.0015 0.0000 0.0000 0.0000 0.0000 0.7061 -0.0273 0.0000 -0.2726 -0.1461 0.0000 0.0000 -0.0269 -0.5000 -0.3417 91. (0.22004) BD*( 1) F 2 -Cl 6 ( 26.21%) 0.5119* F 2 s( 6.55%)p14.23( 93.26%)d 0.03( 0.19%) 0.0000 -0.2558 0.0088 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.9656 -0.0096 0.0000 0.0000 0.0000 0.0000 -0.0437 ( 73.79%) -0.8590*Cl 6 s( 11.02%)p 5.09( 56.09%)d 2.99( 32.89%) 0.0000 0.0000 -0.3206 -0.0858 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7089 -0.2416 0.0000 0.0000 0.0000 0.0000 -0.5735 92. (0.22305) BD*( 1) F 3 -Cl 6 ( 21.71%) 0.4659* F 3 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 -0.9581 -0.0094 0.0000 0.0000 0.0202 0.0016 0.0000 -0.0009 0.0000 0.0337 -0.0204 ( 78.29%) -0.8848*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 0.1511 -0.1214 0.0015 0.0000 0.7061 -0.0273 0.0000 0.0000 0.0000 0.0000 -0.2726 -0.1461 0.0000 -0.0269 0.0000 0.5000 -0.3417 93. (0.22305) BD*( 1) F 4 -Cl 6 ( 21.71%) 0.4659* F 4 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.0000 0.0000 -0.9581 -0.0094 -0.0202 -0.0016 0.0000 0.0000 -0.0009 0.0337 0.0204 ( 78.29%) -0.8848*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 -0.1511 0.1214 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7061 -0.0273 0.0000 0.2726 0.1461 0.0000 0.0000 -0.0269 0.5000 0.3417 94. (0.22305) BD*( 1) F 5 -Cl 6 ( 21.71%) 0.4659* F 5 s( 8.00%)p11.48( 91.85%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 -0.9581 -0.0094 0.0000 0.0000 -0.0202 -0.0016 0.0000 -0.0009 0.0000 -0.0337 0.0204 ( 78.29%) -0.8848*Cl 6 s( 3.76%)p15.84( 59.49%)d 9.78( 36.75%) 0.0000 0.0000 -0.1511 0.1214 -0.0015 0.0000 0.7061 -0.0273 0.0000 0.0000 0.0000 0.0000 0.2726 0.1461 0.0000 -0.0269 0.0000 -0.5000 0.3417 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) F 1 -Cl 6 85.6 270.0 88.7 270.0 3.1 121.7 90.0 27.2 3. BD ( 1) F 3 -Cl 6 85.6 180.0 88.7 180.0 3.1 121.7 0.0 27.2 4. BD ( 1) F 4 -Cl 6 85.6 90.0 88.7 90.0 3.1 121.7 270.0 27.2 5. BD ( 1) F 5 -Cl 6 85.6 0.0 88.7 0.0 3.1 121.7 180.0 27.2 17. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3) F 1 -- -- 5.2 90.0 -- -- -- -- 20. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 24. LP ( 3) F 3 -- -- 5.2 0.0 -- -- -- -- 26. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 27. LP ( 3) F 4 -- -- 5.2 270.0 -- -- -- -- 29. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 30. LP ( 3) F 5 -- -- 5.2 180.0 -- -- -- -- 90. BD*( 1) F 1 -Cl 6 85.6 270.0 88.7 270.0 3.1 121.7 90.0 27.2 92. BD*( 1) F 3 -Cl 6 85.6 180.0 88.7 180.0 3.1 121.7 0.0 27.2 93. BD*( 1) F 4 -Cl 6 85.6 90.0 88.7 90.0 3.1 121.7 270.0 27.2 94. BD*( 1) F 5 -Cl 6 85.6 0.0 88.7 0.0 3.1 121.7 180.0 27.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) F 1 -Cl 6 / 42. RY*( 1) F 2 1.71 1.88 0.053 1. BD ( 1) F 1 -Cl 6 / 87. RY*( 6)Cl 6 0.55 1.37 0.025 1. BD ( 1) F 1 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 7.55 0.79 0.070 1. BD ( 1) F 1 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 30.04 0.74 0.136 1. BD ( 1) F 1 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 8.40 0.79 0.074 1. BD ( 1) F 1 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 94.75 0.79 0.249 1. BD ( 1) F 1 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 8.40 0.79 0.074 2. BD ( 1) F 2 -Cl 6 / 42. RY*( 1) F 2 5.54 1.95 0.098 2. BD ( 1) F 2 -Cl 6 / 45. RY*( 4) F 2 2.41 3.31 0.084 2. BD ( 1) F 2 -Cl 6 / 50. RY*( 9) F 2 1.27 4.83 0.074 2. BD ( 1) F 2 -Cl 6 / 87. RY*( 6)Cl 6 2.18 1.45 0.053 2. BD ( 1) F 2 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 44.25 0.87 0.176 2. BD ( 1) F 2 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 6.24 0.81 0.064 2. BD ( 1) F 2 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 44.25 0.87 0.176 2. BD ( 1) F 2 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 44.25 0.87 0.176 2. BD ( 1) F 2 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 44.25 0.87 0.176 3. BD ( 1) F 3 -Cl 6 / 42. RY*( 1) F 2 1.71 1.88 0.053 3. BD ( 1) F 3 -Cl 6 / 87. RY*( 6)Cl 6 0.55 1.37 0.025 3. BD ( 1) F 3 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 8.40 0.79 0.074 3. BD ( 1) F 3 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 30.04 0.74 0.136 3. BD ( 1) F 3 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 7.55 0.79 0.070 3. BD ( 1) F 3 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 8.40 0.79 0.074 3. BD ( 1) F 3 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 94.75 0.79 0.249 4. BD ( 1) F 4 -Cl 6 / 42. RY*( 1) F 2 1.71 1.88 0.053 4. BD ( 1) F 4 -Cl 6 / 87. RY*( 6)Cl 6 0.55 1.37 0.025 4. BD ( 1) F 4 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 94.75 0.79 0.249 4. BD ( 1) F 4 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 30.04 0.74 0.136 4. BD ( 1) F 4 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 8.40 0.79 0.074 4. BD ( 1) F 4 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 7.55 0.79 0.070 4. BD ( 1) F 4 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 8.40 0.79 0.074 5. BD ( 1) F 5 -Cl 6 / 42. RY*( 1) F 2 1.71 1.88 0.053 5. BD ( 1) F 5 -Cl 6 / 87. RY*( 6)Cl 6 0.55 1.37 0.025 5. BD ( 1) F 5 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 8.40 0.79 0.074 5. BD ( 1) F 5 -Cl 6 / 91. BD*( 1) F 2 -Cl 6 30.04 0.74 0.136 5. BD ( 1) F 5 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 94.75 0.79 0.249 5. BD ( 1) F 5 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 8.40 0.79 0.074 5. BD ( 1) F 5 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 7.55 0.79 0.070 6. CR ( 1) F 1 / 93. BD*( 1) F 4 -Cl 6 1.92 24.72 0.206 7. CR ( 1) F 2 / 90. BD*( 1) F 1 -Cl 6 0.65 24.77 0.120 7. CR ( 1) F 2 / 92. BD*( 1) F 3 -Cl 6 0.65 24.77 0.120 7. CR ( 1) F 2 / 93. BD*( 1) F 4 -Cl 6 0.65 24.77 0.120 7. CR ( 1) F 2 / 94. BD*( 1) F 5 -Cl 6 0.65 24.77 0.120 8. CR ( 1) F 3 / 94. BD*( 1) F 5 -Cl 6 1.92 24.72 0.206 9. CR ( 1) F 4 / 90. BD*( 1) F 1 -Cl 6 1.92 24.72 0.206 10. CR ( 1) F 5 / 92. BD*( 1) F 3 -Cl 6 1.92 24.72 0.206 12. CR ( 2)Cl 6 / 91. BD*( 1) F 2 -Cl 6 1.24 10.61 0.109 16. LP ( 1) F 1 / 85. RY*( 4)Cl 6 2.10 1.76 0.054 16. LP ( 1) F 1 / 93. BD*( 1) F 4 -Cl 6 5.62 1.34 0.082 17. LP ( 2) F 1 / 82. RY*( 1)Cl 6 2.93 1.08 0.050 17. LP ( 2) F 1 / 92. BD*( 1) F 3 -Cl 6 2.52 0.59 0.036 17. LP ( 2) F 1 / 94. BD*( 1) F 5 -Cl 6 2.52 0.59 0.036 18. LP ( 3) F 1 / 84. RY*( 3)Cl 6 3.42 1.07 0.054 18. LP ( 3) F 1 / 91. BD*( 1) F 2 -Cl 6 1.36 0.58 0.026 18. LP ( 3) F 1 / 93. BD*( 1) F 4 -Cl 6 3.10 0.64 0.042 19. LP ( 1) F 2 / 87. RY*( 6)Cl 6 2.84 2.02 0.068 19. LP ( 1) F 2 / 90. BD*( 1) F 1 -Cl 6 1.62 1.44 0.046 19. LP ( 1) F 2 / 92. BD*( 1) F 3 -Cl 6 1.62 1.44 0.046 19. LP ( 1) F 2 / 93. BD*( 1) F 4 -Cl 6 1.62 1.44 0.046 19. LP ( 1) F 2 / 94. BD*( 1) F 5 -Cl 6 1.62 1.44 0.046 20. LP ( 2) F 2 / 83. RY*( 2)Cl 6 2.11 1.07 0.042 20. LP ( 2) F 2 / 86. RY*( 5)Cl 6 1.04 1.05 0.030 20. LP ( 2) F 2 / 92. BD*( 1) F 3 -Cl 6 2.38 0.64 0.037 20. LP ( 2) F 2 / 94. BD*( 1) F 5 -Cl 6 2.38 0.64 0.037 21. LP ( 3) F 2 / 84. RY*( 3)Cl 6 2.11 1.07 0.042 21. LP ( 3) F 2 / 85. RY*( 4)Cl 6 1.04 1.05 0.030 21. LP ( 3) F 2 / 90. BD*( 1) F 1 -Cl 6 2.38 0.64 0.037 21. LP ( 3) F 2 / 93. BD*( 1) F 4 -Cl 6 2.38 0.64 0.037 22. LP ( 1) F 3 / 86. RY*( 5)Cl 6 2.10 1.76 0.054 22. LP ( 1) F 3 / 94. BD*( 1) F 5 -Cl 6 5.62 1.34 0.082 23. LP ( 2) F 3 / 82. RY*( 1)Cl 6 2.93 1.08 0.050 23. LP ( 2) F 3 / 90. BD*( 1) F 1 -Cl 6 2.52 0.59 0.036 23. LP ( 2) F 3 / 93. BD*( 1) F 4 -Cl 6 2.52 0.59 0.036 24. LP ( 3) F 3 / 83. RY*( 2)Cl 6 3.42 1.07 0.054 24. LP ( 3) F 3 / 91. BD*( 1) F 2 -Cl 6 1.36 0.58 0.026 24. LP ( 3) F 3 / 94. BD*( 1) F 5 -Cl 6 3.10 0.64 0.042 25. LP ( 1) F 4 / 85. RY*( 4)Cl 6 2.10 1.76 0.054 25. LP ( 1) F 4 / 90. BD*( 1) F 1 -Cl 6 5.62 1.34 0.082 26. LP ( 2) F 4 / 82. RY*( 1)Cl 6 2.93 1.08 0.050 26. LP ( 2) F 4 / 92. BD*( 1) F 3 -Cl 6 2.52 0.59 0.036 26. LP ( 2) F 4 / 94. BD*( 1) F 5 -Cl 6 2.52 0.59 0.036 27. LP ( 3) F 4 / 84. RY*( 3)Cl 6 3.42 1.07 0.054 27. LP ( 3) F 4 / 90. BD*( 1) F 1 -Cl 6 3.10 0.64 0.042 27. LP ( 3) F 4 / 91. BD*( 1) F 2 -Cl 6 1.36 0.58 0.026 28. LP ( 1) F 5 / 86. RY*( 5)Cl 6 2.10 1.76 0.054 28. LP ( 1) F 5 / 92. BD*( 1) F 3 -Cl 6 5.62 1.34 0.082 29. LP ( 2) F 5 / 82. RY*( 1)Cl 6 2.93 1.08 0.050 29. LP ( 2) F 5 / 90. BD*( 1) F 1 -Cl 6 2.52 0.59 0.036 29. LP ( 2) F 5 / 93. BD*( 1) F 4 -Cl 6 2.52 0.59 0.036 30. LP ( 3) F 5 / 83. RY*( 2)Cl 6 3.42 1.07 0.054 30. LP ( 3) F 5 / 91. BD*( 1) F 2 -Cl 6 1.36 0.58 0.026 30. LP ( 3) F 5 / 92. BD*( 1) F 3 -Cl 6 3.10 0.64 0.042 31. LP ( 1)Cl 6 / 91. BD*( 1) F 2 -Cl 6 6.37 1.01 0.076 90. BD*( 1) F 1 -Cl 6 / 42. RY*( 1) F 2 1.88 1.09 0.120 90. BD*( 1) F 1 -Cl 6 / 45. RY*( 4) F 2 0.75 2.45 0.114 90. BD*( 1) F 1 -Cl 6 / 87. RY*( 6)Cl 6 2.43 0.58 0.099 91. BD*( 1) F 2 -Cl 6 / 51. RY*( 10) F 2 0.75 1.86 0.101 91. BD*( 1) F 2 -Cl 6 / 88. RY*( 7)Cl 6 4.09 0.79 0.153 91. BD*( 1) F 2 -Cl 6 / 90. BD*( 1) F 1 -Cl 6 168.34 0.05 0.179 91. BD*( 1) F 2 -Cl 6 / 92. BD*( 1) F 3 -Cl 6 168.34 0.05 0.179 91. BD*( 1) F 2 -Cl 6 / 93. BD*( 1) F 4 -Cl 6 168.34 0.05 0.179 91. BD*( 1) F 2 -Cl 6 / 94. BD*( 1) F 5 -Cl 6 168.34 0.05 0.179 92. BD*( 1) F 3 -Cl 6 / 42. RY*( 1) F 2 1.88 1.09 0.120 92. BD*( 1) F 3 -Cl 6 / 45. RY*( 4) F 2 0.75 2.45 0.114 92. BD*( 1) F 3 -Cl 6 / 87. RY*( 6)Cl 6 2.43 0.58 0.099 93. BD*( 1) F 4 -Cl 6 / 42. RY*( 1) F 2 1.88 1.09 0.120 93. BD*( 1) F 4 -Cl 6 / 45. RY*( 4) F 2 0.75 2.45 0.114 93. BD*( 1) F 4 -Cl 6 / 87. RY*( 6)Cl 6 2.43 0.58 0.099 94. BD*( 1) F 5 -Cl 6 / 42. RY*( 1) F 2 1.88 1.09 0.120 94. BD*( 1) F 5 -Cl 6 / 45. RY*( 4) F 2 0.75 2.45 0.114 94. BD*( 1) F 5 -Cl 6 / 87. RY*( 6)Cl 6 2.43 0.58 0.099 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Cl) 1. BD ( 1) F 1 -Cl 6 1.84596 -0.64117 93(g),91(g),92(g),94(g) 90(g),42(v),87(g) 2. BD ( 1) F 2 -Cl 6 1.79539 -0.71216 90(g),92(g),93(g),94(g) 91(g),42(g),45(g),87(g) 50(g) 3. BD ( 1) F 3 -Cl 6 1.84596 -0.64117 94(g),91(g),90(g),93(g) 92(g),42(v),87(g) 4. BD ( 1) F 4 -Cl 6 1.84596 -0.64117 90(g),91(g),92(g),94(g) 93(g),42(v),87(g) 5. BD ( 1) F 5 -Cl 6 1.84596 -0.64117 92(g),91(g),90(g),93(g) 94(g),42(v),87(g) 6. CR ( 1) F 1 1.99999 -24.56898 93(v) 7. CR ( 1) F 2 1.99998 -24.61481 90(v),92(v),93(v),94(v) 8. CR ( 1) F 3 1.99999 -24.56898 94(v) 9. CR ( 1) F 4 1.99999 -24.56898 90(v) 10. CR ( 1) F 5 1.99999 -24.56898 92(v) 11. CR ( 1)Cl 6 2.00000 -101.19748 12. CR ( 2)Cl 6 1.99995 -10.50765 91(g) 13. CR ( 3)Cl 6 1.99998 -7.58695 14. CR ( 4)Cl 6 1.99998 -7.58695 15. CR ( 5)Cl 6 1.99998 -7.58110 16. LP ( 1) F 1 1.99792 -1.18592 93(v),85(v),91(v) 17. LP ( 2) F 1 1.96310 -0.43926 82(v),92(v),94(v) 18. LP ( 3) F 1 1.95907 -0.48160 84(v),93(v),91(v) 19. LP ( 1) F 2 1.99774 -1.28386 87(v),90(v),92(v),93(v) 94(v) 20. LP ( 2) F 2 1.97396 -0.48147 92(v),94(v),83(v),86(v) 21. LP ( 3) F 2 1.97396 -0.48147 90(v),93(v),84(v),85(v) 22. LP ( 1) F 3 1.99792 -1.18592 94(v),86(v),91(v) 23. LP ( 2) F 3 1.96310 -0.43926 82(v),90(v),93(v) 24. LP ( 3) F 3 1.95907 -0.48160 83(v),94(v),91(v) 25. LP ( 1) F 4 1.99792 -1.18592 90(v),85(v),91(v) 26. LP ( 2) F 4 1.96310 -0.43926 82(v),92(v),94(v) 27. LP ( 3) F 4 1.95907 -0.48160 84(v),90(v),91(v) 28. LP ( 1) F 5 1.99792 -1.18592 92(v),86(v),91(v) 29. LP ( 2) F 5 1.96310 -0.43926 82(v),90(v),93(v) 30. LP ( 3) F 5 1.95907 -0.48160 83(v),92(v),91(v) 31. LP ( 1)Cl 6 1.99828 -0.90819 91(g) 32. RY*( 1) F 1 0.00068 1.33037 33. RY*( 2) F 1 0.00064 1.54311 34. RY*( 3) F 1 0.00047 2.11619 35. RY*( 4) F 1 0.00021 1.50404 36. RY*( 5) F 1 0.00008 2.15019 37. RY*( 6) F 1 0.00005 1.69973 38. RY*( 7) F 1 0.00003 2.23540 39. RY*( 8) F 1 0.00002 1.71170 40. RY*( 9) F 1 0.00000 3.32781 41. RY*( 10) F 1 0.00001 1.90090 42. RY*( 1) F 2 0.00450 1.24234 43. RY*( 2) F 2 0.00077 1.48558 44. RY*( 3) F 2 0.00077 1.48558 45. RY*( 4) F 2 0.00019 2.60080 46. RY*( 5) F 2 0.00008 1.84129 47. RY*( 6) F 2 0.00007 1.77231 48. RY*( 7) F 2 0.00006 1.61556 49. RY*( 8) F 2 0.00006 1.61556 50. RY*( 9) F 2 0.00001 4.11736 51. RY*( 10) F 2 0.00002 1.96490 52. RY*( 1) F 3 0.00068 1.33037 53. RY*( 2) F 3 0.00064 1.54311 54. RY*( 3) F 3 0.00047 2.11619 55. RY*( 4) F 3 0.00021 1.50404 56. RY*( 5) F 3 0.00008 2.15019 57. RY*( 6) F 3 0.00005 1.69973 58. RY*( 7) F 3 0.00002 1.71170 59. RY*( 8) F 3 0.00003 2.23540 60. RY*( 9) F 3 0.00000 3.32781 61. RY*( 10) F 3 0.00001 1.90090 62. RY*( 1) F 4 0.00068 1.33037 63. RY*( 2) F 4 0.00064 1.54311 64. RY*( 3) F 4 0.00047 2.11619 65. RY*( 4) F 4 0.00021 1.50404 66. RY*( 5) F 4 0.00008 2.15019 67. RY*( 6) F 4 0.00005 1.69973 68. RY*( 7) F 4 0.00003 2.23540 69. RY*( 8) F 4 0.00002 1.71170 70. RY*( 9) F 4 0.00000 3.32781 71. RY*( 10) F 4 0.00001 1.90090 72. RY*( 1) F 5 0.00068 1.33037 73. RY*( 2) F 5 0.00064 1.54311 74. RY*( 3) F 5 0.00047 2.11619 75. RY*( 4) F 5 0.00021 1.50404 76. RY*( 5) F 5 0.00008 2.15019 77. RY*( 6) F 5 0.00005 1.69973 78. RY*( 7) F 5 0.00002 1.71170 79. RY*( 8) F 5 0.00003 2.23540 80. RY*( 9) F 5 0.00000 3.32781 81. RY*( 10) F 5 0.00001 1.90090 82. RY*( 1)Cl 6 0.01841 0.64205 83. RY*( 2)Cl 6 0.01492 0.58604 84. RY*( 3)Cl 6 0.01492 0.58604 85. RY*( 4)Cl 6 0.00725 0.57328 86. RY*( 5)Cl 6 0.00725 0.57328 87. RY*( 6)Cl 6 0.00594 0.73290 88. RY*( 7)Cl 6 0.00037 0.89588 89. RY*( 8)Cl 6 0.00000 4.14438 90. BD*( 1) F 1 -Cl 6 0.22305 0.15382 93(g),94(g),92(g),91(g) 87(g),42(v),45(v) 91. BD*( 1) F 2 -Cl 6 0.22004 0.10097 90(g),92(g),93(g),94(g) 88(g),51(g) 92. BD*( 1) F 3 -Cl 6 0.22305 0.15382 94(g),90(g),93(g),91(g) 87(g),42(v),45(v) 93. BD*( 1) F 4 -Cl 6 0.22305 0.15382 90(g),94(g),92(g),91(g) 87(g),42(v),45(v) 94. BD*( 1) F 5 -Cl 6 0.22305 0.15382 92(g),90(g),93(g),91(g) 87(g),42(v),45(v) ------------------------------- Total Lewis 60.80337 ( 98.0699%) Valence non-Lewis 1.11225 ( 1.7940%) Rydberg non-Lewis 0.08438 ( 0.1361%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.1123 0.0013 0.0022 0.0025 5.9500 5.9500 Low frequencies --- 259.1791 280.1847 280.1847 Diagonal vibrational polarizability: 16.7908181 16.7908181 7.7353701 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 B2 E E Frequencies -- 259.1791 280.1847 280.1847 Red. masses -- 18.9984 19.3539 19.3539 Frc consts -- 0.7519 0.8952 0.8952 IR Inten -- 0.0000 0.0022 0.0022 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 0.04 0.50 0.00 -0.23 0.17 0.57 0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.41 0.00 -0.41 0.00 0.00 3 9 -0.04 0.00 -0.50 0.00 0.57 0.00 -0.23 0.00 0.17 4 9 0.00 -0.04 0.50 0.00 -0.23 -0.17 0.57 0.00 0.00 5 9 0.04 0.00 -0.50 0.00 0.57 0.00 -0.23 0.00 -0.17 6 17 0.00 0.00 0.00 0.00 -0.15 0.00 -0.15 0.00 0.00 4 5 6 B1 E E Frequencies -- 347.2872 452.5406 452.5406 Red. masses -- 18.9984 19.4144 19.4144 Frc consts -- 1.3500 2.3426 2.3426 IR Inten -- 0.0000 0.0610 0.0610 Atom AN X Y Z X Y Z X Y Z 1 9 0.50 0.00 0.00 0.16 0.00 0.00 0.00 -0.35 -0.32 2 9 0.00 0.00 0.00 0.69 0.00 0.00 0.00 0.69 0.00 3 9 0.00 0.50 0.00 -0.35 0.00 -0.32 0.00 0.16 0.00 4 9 -0.50 0.00 0.00 0.16 0.00 0.00 0.00 -0.35 0.32 5 9 0.00 -0.50 0.00 -0.35 0.00 0.32 0.00 0.16 0.00 6 17 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.16 0.00 7 8 9 A1 B2 A1 Frequencies -- 471.6192 521.4237 560.1387 Red. masses -- 21.9271 18.9984 19.0752 Frc consts -- 2.8735 3.0433 3.5262 IR Inten -- 27.9482 0.0000 7.1844 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 0.22 0.31 0.00 -0.50 0.04 0.00 0.39 -0.11 2 9 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 0.57 3 9 0.22 0.00 0.31 0.50 0.00 -0.04 0.39 0.00 -0.11 4 9 0.00 -0.22 0.31 0.00 0.50 0.04 0.00 -0.39 -0.11 5 9 -0.22 0.00 0.31 -0.50 0.00 -0.04 -0.39 0.00 -0.11 6 17 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 -0.07 10 11 12 A1 E E Frequencies -- 734.1843 804.3451 804.3451 Red. masses -- 23.6364 26.5028 26.5028 Frc consts -- 7.5066 10.1024 10.1024 IR Inten -- 74.8654 403.4568 403.4568 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 -0.25 0.09 0.00 0.49 -0.09 0.09 0.00 0.00 2 9 0.00 0.00 0.65 0.00 0.09 0.00 0.09 0.00 0.00 3 9 -0.25 0.00 0.09 0.00 0.09 0.00 0.49 0.00 -0.09 4 9 0.00 0.25 0.09 0.00 0.49 0.09 0.09 0.00 0.00 5 9 0.25 0.00 0.09 0.00 0.09 0.00 0.49 0.00 0.09 6 17 0.00 0.00 -0.54 0.00 -0.69 0.00 -0.69 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 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 17 and mass 34.96885 Molecular mass: 129.96087 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 532.24800 532.24800 778.45379 X -0.51190 0.85904 0.00000 Y 0.85904 0.51190 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16273 0.16273 0.11126 Rotational constants (GHZ): 3.39079 3.39079 2.31837 Zero-point vibrational energy 35696.4 (Joules/Mol) 8.53165 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 372.90 403.12 403.12 499.67 651.10 (Kelvin) 651.10 678.55 750.21 805.91 1056.33 1157.27 1157.27 Zero-point correction= 0.013596 (Hartree/Particle) Thermal correction to Energy= 0.019573 Thermal correction to Enthalpy= 0.020517 Thermal correction to Gibbs Free Energy= -0.014957 Sum of electronic and zero-point Energies= -958.970068 Sum of electronic and thermal Energies= -958.964091 Sum of electronic and thermal Enthalpies= -958.963147 Sum of electronic and thermal Free Energies= -958.998621 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.282 21.106 74.662 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.499 Rotational 0.889 2.981 24.137 Vibrational 10.505 15.145 10.026 Vibration 1 0.668 1.747 1.667 Vibration 2 0.680 1.710 1.533 Vibration 3 0.680 1.710 1.533 Vibration 4 0.725 1.581 1.178 Vibration 5 0.811 1.355 0.788 Vibration 6 0.811 1.355 0.788 Vibration 7 0.829 1.313 0.733 Vibration 8 0.876 1.203 0.607 Vibration 9 0.916 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.758258D+07 6.879817 15.841364 Total V=0 0.136003D+14 13.133549 30.241115 Vib (Bot) 0.309832D-05 -5.508874 -12.684651 Vib (Bot) 1 0.749714D+00 -0.125105 -0.288064 Vib (Bot) 2 0.686130D+00 -0.163594 -0.376688 Vib (Bot) 3 0.686130D+00 -0.163594 -0.376688 Vib (Bot) 4 0.532192D+00 -0.273931 -0.630751 Vib (Bot) 5 0.378161D+00 -0.422323 -0.972435 Vib (Bot) 6 0.378161D+00 -0.422323 -0.972435 Vib (Bot) 7 0.357161D+00 -0.447136 -1.029569 Vib (Bot) 8 0.309159D+00 -0.509818 -1.173898 Vib (Bot) 9 0.277434D+00 -0.556840 -1.282173 Vib (V=0) 0.555723D+01 0.744858 1.715099 Vib (V=0) 1 0.140115D+01 0.146484 0.337293 Vib (V=0) 2 0.134898D+01 0.130007 0.299352 Vib (V=0) 3 0.134898D+01 0.130007 0.299352 Vib (V=0) 4 0.123023D+01 0.089985 0.207197 Vib (V=0) 5 0.112690D+01 0.051886 0.119472 Vib (V=0) 6 0.112690D+01 0.051886 0.119472 Vib (V=0) 7 0.111446D+01 0.047065 0.108372 Vib (V=0) 8 0.108786D+01 0.036573 0.084213 Vib (V=0) 9 0.107181D+01 0.030119 0.069351 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582337D+08 7.765174 17.879974 Rotational 0.420259D+05 4.623517 10.646041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000003382 -0.000040132 2 9 0.000000000 0.000000000 -0.000068618 3 9 -0.000003382 0.000000000 -0.000040132 4 9 0.000000000 -0.000003382 -0.000040132 5 9 0.000003382 0.000000000 -0.000040132 6 17 0.000000000 0.000000000 0.000229148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229148 RMS 0.000059491 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076939 RMS 0.000032576 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 --- 0.10675 0.11514 0.11893 0.14169 0.16588 Eigenvalues --- 0.19478 0.19549 0.21556 0.22443 0.25024 Eigenvalues --- 0.27491 0.32136 Angle between quadratic step and forces= 14.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014786 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.26D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21019 0.00000 0.00000 0.00007 0.00007 3.21026 R2 3.12402 -0.00007 0.00000 -0.00053 -0.00053 3.12349 R3 3.21019 0.00000 0.00000 0.00007 0.00007 3.21026 R4 3.21019 0.00000 0.00000 0.00007 0.00007 3.21026 R5 3.21019 0.00000 0.00000 0.00007 0.00007 3.21026 A1 1.49337 0.00002 0.00000 0.00022 0.00022 1.49359 A2 1.56481 0.00000 0.00000 0.00003 0.00003 1.56485 A3 1.56481 0.00000 0.00000 0.00003 0.00003 1.56485 A4 1.49337 0.00003 0.00000 0.00022 0.00022 1.49359 A5 1.49337 0.00004 0.00000 0.00022 0.00022 1.49359 A6 1.49337 0.00005 0.00000 0.00022 0.00022 1.49359 A7 1.56481 0.00001 0.00000 0.00003 0.00003 1.56485 A8 1.56481 0.00001 0.00000 0.00003 0.00003 1.56485 A9 2.98675 0.00006 0.00000 0.00044 0.00044 2.98719 A10 3.12963 0.00001 0.00000 0.00007 0.00007 3.12970 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 2.98721 0.00008 0.00000 0.00044 0.00044 2.98765 D1 -1.49360 -0.00002 0.00000 -0.00022 -0.00022 -1.49382 D2 1.49360 0.00002 0.00000 0.00022 0.00022 1.49382 D3 1.49360 0.00003 0.00000 0.00022 0.00022 1.49382 D4 1.49360 0.00003 0.00000 0.00022 0.00022 1.49382 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.560143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.6988 -DE/DX = 0.0 ! ! R2 R(2,6) 1.6532 -DE/DX = -0.0001 ! ! R3 R(3,6) 1.6988 -DE/DX = 0.0 ! ! R4 R(4,6) 1.6988 -DE/DX = 0.0 ! ! R5 R(5,6) 1.6988 -DE/DX = 0.0 ! ! A1 A(1,6,2) 85.564 -DE/DX = 0.0 ! ! A2 A(1,6,3) 89.6572 -DE/DX = 0.0 ! ! A3 A(1,6,5) 89.6572 -DE/DX = 0.0 ! ! A4 A(2,6,3) 85.564 -DE/DX = 0.0 ! ! A5 A(2,6,4) 85.564 -DE/DX = 0.0 ! ! A6 A(2,6,5) 85.564 -DE/DX = 0.0001 ! ! A7 A(3,6,4) 89.6572 -DE/DX = 0.0 ! ! A8 A(4,6,5) 89.6572 -DE/DX = 0.0 ! ! A9 L(1,6,4,2,-1) 171.128 -DE/DX = 0.0001 ! ! A10 L(3,6,5,1,-1) 179.3145 -DE/DX = 0.0 ! ! A11 L(1,6,4,2,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(3,6,5,1,-2) 171.1544 -DE/DX = 0.0001 ! ! D1 D(1,6,3,2) -85.5772 -DE/DX = 0.0 ! ! D2 D(1,6,5,2) 85.5772 -DE/DX = 0.0 ! ! D3 D(2,6,4,3) 85.5772 -DE/DX = 0.0 ! ! D4 D(2,6,5,4) 85.5772 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|6-31G(d,p)|Cl1F5|YH1121 8|20-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||Title Card Required||0,1|F,0.,1.6936708105,-0.19273 72858|F,0.,0.,1.329030627|F,-1.6936708105,0.,-0.1927372858|F,0.,-1.693 6708105,-0.1927372858|F,1.6936708105,0.,-0.1927372858|Cl,0.,0.,-0.3241 292557||Version=EM64W-G09RevD.01|State=1-A1|HF=-958.983664|RMSD=1.319e -009|RMSF=5.949e-005|ZeroPoint=0.013596|Thermal=0.0195729|Dipole=0.,0. ,-0.329338|DipoleDeriv=-0.2159141,0.,0.,0.,-1.1600784,0.0254854,0.,-0. 1845341,-0.2675888,-0.2648248,0.,0.,0.,-0.2648248,0.,0.,0.,-0.5929366, -1.1600784,0.,-0.0254854,0.,-0.2159141,0.,0.1845341,0.,-0.2675888,-0.2 159141,0.,0.,0.,-1.1600784,-0.0254854,0.,0.1845341,-0.2675888,-1.16007 84,0.,0.0254854,0.,-0.2159141,0.,-0.1845341,0.,-0.2675888,3.0168098,0. ,0.,0.,3.0168098,0.,0.,0.,1.6632919|Polar=33.2466699,0.,33.2466699,0., 0.,20.2647297|PG=C04V [C4(F1Cl1),2SGV(F2)]|NImag=0||0.04611019,0.,0.21 316434,0.,0.01028225,0.04999669,0.00563768,0.,0.,0.07933834,0.,-0.0151 9472,0.03797850,0.,0.07933834,0.,0.01551524,-0.01731697,0.,0.,0.234967 86,-0.00018395,-0.01333029,-0.00389190,-0.01519472,0.,-0.01551524,0.21 316434,-0.02170054,-0.00018395,0.00462150,0.,0.00563768,0.,0.,0.046110 19,-0.00462150,0.00389190,0.00642800,-0.03797850,0.,-0.01731697,-0.010 28225,0.,0.04999669,0.00279790,0.,0.,0.00563768,0.,0.,-0.00018395,0.02 170054,-0.00462150,0.04611019,0.,-0.00803064,-0.00922687,0.,-0.0151947 2,-0.01551524,0.01333029,-0.00018395,-0.00389190,0.,0.21316434,0.,0.00 922687,0.01209512,0.,-0.03797850,-0.01731697,-0.00389190,-0.00462150,0 .00642800,0.,-0.01028225,0.04999669,-0.00018395,0.01333029,0.00389190, -0.01519472,0.,0.01551524,-0.00803064,0.,0.00922687,-0.00018395,-0.013 33029,0.00389190,0.21316434,0.02170054,-0.00018395,0.00462150,0.,0.005 63768,0.,0.,0.00279790,0.,-0.02170054,-0.00018395,-0.00462150,0.,0.046 11019,0.00462150,0.00389190,0.00642800,0.03797850,0.,-0.01731697,-0.00 922687,0.,0.01209512,0.00462150,-0.00389190,0.00642800,0.01028225,0.,0 .04999669,-0.05417787,0.,0.,-0.06022425,0.,0.,-0.18957109,0.,0.0482768 7,-0.05417787,0.,0.,-0.18957109,0.,-0.04827687,0.54772218,0.,-0.189571 09,-0.04827687,0.,-0.06022425,0.,0.,-0.05417787,0.,0.,-0.18957109,0.04 827687,0.,-0.05417787,0.,0.,0.54772218,0.,-0.04280816,-0.05763083,0.,0 .,-0.16569997,0.04280816,0.,-0.05763083,0.,0.04280816,-0.05763083,-0.0 4280816,0.,-0.05763083,0.,0.,0.39622328||0.,-0.00000338,0.00004013,0., 0.,0.00006862,0.00000338,0.,0.00004013,0.,0.00000338,0.00004013,-0.000 00338,0.,0.00004013,0.,0.,-0.00022915|||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 16:42:59 2019.