Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8064. 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 18-Mar-2019 ****************************************** %chk=H:\1styearlab\thl3318_clf5_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; ---------------- cl5 optimization ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 0.4429 F 0. 2. 0.4429 F -2. 0. 0.4429 F 0. 0. -1.5571 F 0. -2. 0.4429 F 2. 0. 0.4429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0 estimate D2E/DX2 ! ! R2 R(1,3) 2.0 estimate D2E/DX2 ! ! R3 R(1,4) 2.0 estimate D2E/DX2 ! ! R4 R(1,5) 2.0 estimate D2E/DX2 ! ! R5 R(1,6) 2.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A9 L(2,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A10 L(3,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(2,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! A12 L(3,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,4) -90.0 estimate D2E/DX2 ! ! D3 D(3,1,5,4) 90.0 estimate D2E/DX2 ! ! D4 D(4,1,6,5) -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 17 0 0.000000 0.000000 0.442903 2 9 0 0.000000 2.000000 0.442903 3 9 0 -2.000000 0.000000 0.442903 4 9 0 0.000000 0.000000 -1.557097 5 9 0 0.000000 -2.000000 0.442903 6 9 0 2.000000 0.000000 0.442903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 2.000000 0.000000 3 F 2.000000 2.828427 0.000000 4 F 2.000000 2.828427 2.828427 0.000000 5 F 2.000000 4.000000 2.828427 2.828427 0.000000 6 F 2.000000 2.828427 4.000000 2.828427 2.828427 6 6 F 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 17 0 0.000000 0.000000 0.290323 2 9 0 0.000000 2.000000 0.290323 3 9 0 -2.000000 0.000000 0.290323 4 9 0 0.000000 0.000000 -1.709677 5 9 0 0.000000 -2.000000 0.290323 6 9 0 2.000000 0.000000 0.290323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3303136 2.3303136 1.6625707 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 345.0778320500 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= 8.19D-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) (B2) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (B2) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (B1) (A2) (B2) (B2) (E) (E) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (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. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.853527552 A.U. after 21 cycles NFock= 21 Conv=0.89D-09 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (B1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B1) (B2) (A2) (E) (E) (A1) (B1) (E) (E) (A2) (E) (E) (B2) (B1) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.91721 -24.80246 -24.74854 -24.74854 -24.74854 Alpha occ. eigenvalues -- -24.74853 -9.79793 -7.55849 -7.55849 -7.55619 Alpha occ. eigenvalues -- -1.22643 -1.18833 -1.17040 -1.17040 -1.16129 Alpha occ. eigenvalues -- -0.98668 -0.59562 -0.59562 -0.59029 -0.46671 Alpha occ. eigenvalues -- -0.46671 -0.44176 -0.43759 -0.43407 -0.42315 Alpha occ. eigenvalues -- -0.42315 -0.42182 -0.42182 -0.42158 -0.41069 Alpha occ. eigenvalues -- -0.39904 Alpha virt. eigenvalues -- -0.31010 -0.24286 -0.24286 0.30083 0.44296 Alpha virt. eigenvalues -- 0.44296 0.44427 0.54223 0.56166 0.57376 Alpha virt. eigenvalues -- 0.57376 0.57514 0.98993 0.99182 1.06635 Alpha virt. eigenvalues -- 1.06659 1.06659 1.10942 1.11480 1.11480 Alpha virt. eigenvalues -- 1.15735 1.20241 1.20241 1.25993 1.26134 Alpha virt. eigenvalues -- 1.28109 1.28109 1.43811 1.44920 1.59904 Alpha virt. eigenvalues -- 1.59904 1.68679 1.77641 1.77641 1.78702 Alpha virt. eigenvalues -- 1.79657 1.80499 1.81127 1.82081 1.82081 Alpha virt. eigenvalues -- 1.82381 1.82462 1.82806 1.82806 1.82870 Alpha virt. eigenvalues -- 1.83177 1.83177 1.83448 1.83683 1.83773 Alpha virt. eigenvalues -- 1.85195 1.85195 2.03246 2.09607 2.18640 Alpha virt. eigenvalues -- 2.18640 2.52438 3.55220 3.59452 3.89427 Alpha virt. eigenvalues -- 3.92257 3.92257 4.33649 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (E)--O (E)--O Eigenvalues -- -101.91721 -24.80246 -24.74854 -24.74854 -24.74854 1 1 Cl 1S 0.99602 0.00001 0.00000 0.00000 0.00000 2 2S 0.01516 0.00009 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00004 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 5 2PZ -0.00006 0.00002 0.00000 0.00000 0.00000 6 3S -0.02079 0.00024 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.00013 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00013 9 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 10 4S 0.00104 -0.00125 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00124 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00124 13 4PZ 0.00016 0.00066 0.00000 0.00000 0.00000 14 5XX 0.00756 0.00015 0.00006 0.00000 0.00000 15 5YY 0.00756 0.00015 -0.00006 0.00000 0.00000 16 5ZZ 0.00759 0.00008 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00001 -0.00006 0.49653 0.00000 0.70215 21 2S -0.00006 -0.00009 0.00976 0.00000 0.01348 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00001 -0.00011 0.00000 -0.00011 24 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 25 3S 0.00011 0.00028 0.00736 0.00000 0.01149 26 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 27 3PY -0.00014 -0.00012 -0.00006 0.00000 -0.00037 28 3PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 29 4XX -0.00004 -0.00003 -0.00398 0.00000 -0.00587 30 4YY 0.00007 0.00000 -0.00398 0.00000 -0.00578 31 4ZZ -0.00004 -0.00006 -0.00401 0.00000 -0.00587 32 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 35 3 F 1S -0.00001 -0.00006 -0.49653 0.70215 0.00000 36 2S -0.00006 -0.00009 -0.00976 0.01348 0.00000 37 2PX 0.00000 -0.00001 -0.00011 0.00011 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 40 3S 0.00011 0.00028 -0.00736 0.01149 0.00000 41 3PX 0.00014 0.00012 -0.00006 0.00037 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00006 43 3PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 44 4XX 0.00007 0.00000 0.00398 -0.00578 0.00000 45 4YY -0.00004 -0.00003 0.00398 -0.00587 0.00000 46 4ZZ -0.00004 -0.00006 0.00401 -0.00587 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00003 48 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S -0.00002 0.99304 0.00000 0.00000 0.00000 51 2S -0.00012 0.01928 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ -0.00002 0.00018 0.00000 0.00000 0.00000 55 3S 0.00034 0.01546 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00006 58 3PZ 0.00019 0.00039 0.00000 0.00000 0.00000 59 4XX -0.00010 -0.00811 0.00003 0.00000 0.00000 60 4YY -0.00010 -0.00811 -0.00003 0.00000 0.00000 61 4ZZ 0.00002 -0.00801 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 65 5 F 1S -0.00001 -0.00006 0.49653 0.00000 -0.70215 66 2S -0.00006 -0.00009 0.00976 0.00000 -0.01348 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00001 0.00011 0.00000 -0.00011 69 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 70 3S 0.00011 0.00028 0.00736 0.00000 -0.01149 71 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 72 3PY 0.00014 0.00012 0.00006 0.00000 -0.00037 73 3PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 74 4XX -0.00004 -0.00003 -0.00398 0.00000 0.00587 75 4YY 0.00007 0.00000 -0.00398 0.00000 0.00578 76 4ZZ -0.00004 -0.00006 -0.00401 0.00000 0.00587 77 4XY 0.00000 0.00000 0.00000 -0.00003 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00000 80 6 F 1S -0.00001 -0.00006 -0.49653 -0.70215 0.00000 81 2S -0.00006 -0.00009 -0.00976 -0.01348 0.00000 82 2PX 0.00000 0.00001 0.00011 0.00011 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 85 3S 0.00011 0.00028 -0.00736 -0.01149 0.00000 86 3PX -0.00014 -0.00012 0.00006 0.00037 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00006 88 3PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 89 4XX 0.00007 0.00000 0.00398 0.00578 0.00000 90 4YY -0.00004 -0.00003 0.00398 0.00587 0.00000 91 4ZZ -0.00004 -0.00006 0.00401 0.00587 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 93 4XZ 0.00001 0.00001 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -24.74853 -9.79793 -7.55849 -7.55849 -7.55619 1 1 Cl 1S 0.00001 -0.28484 0.00000 0.00000 -0.00240 2 2S 0.00009 1.02351 0.00000 0.00000 0.00870 3 2PX 0.00000 0.00000 0.99136 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99136 0.00000 5 2PZ 0.00001 -0.00813 0.00000 0.00000 0.99147 6 3S 0.00022 0.06998 0.00000 0.00000 -0.00098 7 3PX 0.00000 0.00000 0.02784 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02784 0.00000 9 3PZ -0.00006 -0.00113 0.00000 0.00000 0.02716 10 4S -0.00137 -0.01618 0.00000 0.00000 0.00134 11 4PX 0.00000 0.00000 -0.00930 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00930 0.00000 13 4PZ 0.00020 0.00220 0.00000 0.00000 -0.00809 14 5XX 0.00009 -0.01448 0.00000 0.00000 0.00046 15 5YY 0.00009 -0.01448 0.00000 0.00000 0.00046 16 5ZZ 0.00016 -0.01456 0.00000 0.00000 -0.00069 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00043 0.00000 0.00000 19 5YZ 0.00000 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1.98931 4 2PY 1.98931 5 2PZ 1.99013 6 3S 1.74342 7 3PX 0.96079 8 3PY 0.96079 9 3PZ 1.02118 10 4S 0.32102 11 4PX 0.24309 12 4PY 0.24309 13 4PZ 0.32150 14 5XX 0.00184 15 5YY 0.00184 16 5ZZ 0.00704 17 5XY 0.01132 18 5XZ 0.00848 19 5YZ 0.00848 20 2 F 1S 1.99344 21 2S 0.97095 22 2PX 1.20838 23 2PY 0.81753 24 2PZ 1.16645 25 3S 0.99763 26 3PX 0.75379 27 3PY 0.57582 28 3PZ 0.73643 29 4XX 0.00387 30 4YY 0.02717 31 4ZZ 0.00512 32 4XY 0.00091 33 4XZ 0.00001 34 4YZ 0.00093 35 3 F 1S 1.99344 36 2S 0.97095 37 2PX 0.81753 38 2PY 1.20838 39 2PZ 1.16645 40 3S 0.99763 41 3PX 0.57582 42 3PY 0.75379 43 3PZ 0.73643 44 4XX 0.02717 45 4YY 0.00387 46 4ZZ 0.00512 47 4XY 0.00091 48 4XZ 0.00093 49 4YZ 0.00001 50 4 F 1S 1.99348 51 2S 0.98632 52 2PX 1.23447 53 2PY 1.23447 54 2PZ 0.69921 55 3S 0.98002 56 3PX 0.74086 57 3PY 0.74086 58 3PZ 0.50023 59 4XX 0.00535 60 4YY 0.00535 61 4ZZ 0.03158 62 4XY 0.00001 63 4XZ 0.00089 64 4YZ 0.00089 65 5 F 1S 1.99344 66 2S 0.97095 67 2PX 1.20838 68 2PY 0.81753 69 2PZ 1.16645 70 3S 0.99763 71 3PX 0.75379 72 3PY 0.57582 73 3PZ 0.73643 74 4XX 0.00387 75 4YY 0.02717 76 4ZZ 0.00512 77 4XY 0.00091 78 4XZ 0.00001 79 4YZ 0.00093 80 6 F 1S 1.99344 81 2S 0.97095 82 2PX 0.81753 83 2PY 1.20838 84 2PZ 1.16645 85 3S 0.99763 86 3PX 0.57582 87 3PY 0.75379 88 3PZ 0.73643 89 4XX 0.02717 90 4YY 0.00387 91 4ZZ 0.00512 92 4XY 0.00091 93 4XZ 0.00093 94 4YZ 0.00001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 15.409647 0.080596 0.080596 0.080367 0.080596 0.080596 2 F 0.080596 9.187758 -0.002662 -0.004736 0.000113 -0.002662 3 F 0.080596 -0.002662 9.187758 -0.004736 -0.002662 0.000113 4 F 0.080367 -0.004736 -0.004736 9.092555 -0.004736 -0.004736 5 F 0.080596 0.000113 -0.002662 -0.004736 9.187758 -0.002662 6 F 0.080596 -0.002662 0.000113 -0.004736 -0.002662 9.187758 Mulliken charges: 1 1 Cl 1.187602 2 F -0.258407 3 F -0.258407 4 F -0.153976 5 F -0.258407 6 F -0.258407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.187602 2 F -0.258407 3 F -0.258407 4 F -0.153976 5 F -0.258407 6 F -0.258407 Electronic spatial extent (au): = 709.4061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7253 Tot= 0.7253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2416 YY= -40.2416 ZZ= -34.2161 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0085 YY= -2.0085 ZZ= 4.0170 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4481 XYY= 0.0000 XXY= 0.0000 XXZ= -1.8832 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8832 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.8847 YYYY= -256.8847 ZZZZ= -110.0930 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.3308 XXZZ= -61.9692 YYZZ= -61.9692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.450778320500D+02 E-N=-2.970721428893D+03 KE= 9.531348134232D+02 Symmetry A1 KE= 6.435200612293D+02 Symmetry A2 KE= 1.296972301929D+01 Symmetry B1 KE= 1.483225145873D+02 Symmetry B2 KE= 1.483225145873D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.917210 136.911639 2 (A1)--O -24.802463 37.088147 3 (B2)--O -24.748542 37.088092 4 (E)--O -24.748538 37.086176 5 (E)--O -24.748538 37.086176 6 (A1)--O -24.748532 37.089786 7 (A1)--O -9.797927 21.583133 8 (E)--O -7.558487 20.564087 9 (E)--O -7.558487 20.564087 10 (A1)--O -7.556190 20.569151 11 (A1)--O -1.226430 3.653134 12 (A1)--O -1.188333 3.846652 13 (E)--O -1.170403 3.898871 14 (E)--O -1.170403 3.898871 15 (B2)--O -1.161288 4.012104 16 (A1)--O -0.986680 4.012290 17 (E)--O -0.595624 2.762131 18 (E)--O -0.595624 2.762131 19 (A1)--O -0.590287 2.706114 20 (E)--O -0.466706 3.265243 21 (E)--O -0.466706 3.265243 22 (B1)--O -0.441755 3.082378 23 (B2)--O -0.437587 3.160575 24 (A1)--O -0.434068 3.208722 25 (E)--O -0.423147 3.291934 26 (E)--O -0.423147 3.291934 27 (E)--O -0.421819 3.292815 28 (E)--O -0.421819 3.292815 29 (B2)--O -0.421577 3.287396 30 (A2)--O -0.410689 3.402483 31 (A1)--O -0.399043 3.543095 32 (A1)--V -0.310097 3.818283 33 (E)--V -0.242864 4.060538 34 (E)--V -0.242864 4.060538 35 (A1)--V 0.300827 2.299735 36 (E)--V 0.442960 2.596327 37 (E)--V 0.442960 2.596327 38 (A1)--V 0.444269 2.635269 39 (B2)--V 0.542226 2.997854 40 (B1)--V 0.561663 2.816413 41 (E)--V 0.573761 2.769737 42 (E)--V 0.573761 2.769737 43 (A1)--V 0.575138 2.984087 44 (B2)--V 0.989929 2.872050 45 (A1)--V 0.991815 3.018487 46 (A1)--V 1.066352 3.901866 47 (E)--V 1.066594 3.586655 48 (E)--V 1.066594 3.586655 49 (B1)--V 1.109420 4.382621 50 (E)--V 1.114804 4.404333 51 (E)--V 1.114804 4.404333 52 (B2)--V 1.157350 4.593665 53 (E)--V 1.202410 4.584490 54 (E)--V 1.202410 4.584490 55 (A2)--V 1.259930 4.630109 56 (A1)--V 1.261340 4.598307 57 (E)--V 1.281086 4.661693 58 (E)--V 1.281086 4.661693 59 (A1)--V 1.438113 3.881301 60 (B2)--V 1.449203 3.942134 61 (E)--V 1.599036 3.498086 62 (E)--V 1.599036 3.498086 63 (A1)--V 1.686792 3.166665 64 (E)--V 1.776412 2.817054 65 (E)--V 1.776412 2.817054 66 (B2)--V 1.787022 2.799132 67 (B1)--V 1.796572 2.800158 68 (B2)--V 1.804989 2.829902 69 (A2)--V 1.811269 2.842461 70 (E)--V 1.820814 2.858785 71 (E)--V 1.820814 2.858785 72 (A1)--V 1.823810 2.889932 73 (B1)--V 1.824621 2.799868 74 (E)--V 1.828065 2.811222 75 (E)--V 1.828065 2.811222 76 (A2)--V 1.828704 2.802339 77 (E)--V 1.831765 2.820508 78 (E)--V 1.831765 2.820508 79 (B2)--V 1.834475 2.819551 80 (B1)--V 1.836829 2.893823 81 (A1)--V 1.837729 3.089637 82 (E)--V 1.851952 3.156844 83 (E)--V 1.851952 3.156844 84 (A1)--V 2.032456 3.780415 85 (B2)--V 2.096065 3.857960 86 (E)--V 2.186403 4.103307 87 (E)--V 2.186403 4.103307 88 (A1)--V 2.524384 5.542512 89 (A1)--V 3.552196 10.550467 90 (B2)--V 3.594520 10.570101 91 (A1)--V 3.894265 13.125303 92 (E)--V 3.922573 11.446211 93 (E)--V 3.922573 11.446211 94 (A1)--V 4.336489 13.041029 Total kinetic energy from orbitals= 9.531348134232D+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: cl5 optimization 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 Cl 1 S Cor( 1S) 2.00000 -101.91476 2 Cl 1 S Cor( 2S) 1.99999 -9.77764 3 Cl 1 S Val( 3S) 1.96240 -1.01283 4 Cl 1 S Ryd( 4S) 0.00027 1.31782 5 Cl 1 S Ryd( 5S) 0.00002 3.94131 6 Cl 1 px Cor( 2p) 1.99999 -7.55766 7 Cl 1 px Val( 3p) 1.18427 -0.48559 8 Cl 1 px Ryd( 4p) 0.00396 0.49906 9 Cl 1 py Cor( 2p) 1.99999 -7.55766 10 Cl 1 py Val( 3p) 1.18427 -0.48559 11 Cl 1 py Ryd( 4p) 0.00396 0.49906 12 Cl 1 pz Cor( 2p) 1.99999 -7.55568 13 Cl 1 pz Val( 3p) 1.32570 -0.50285 14 Cl 1 pz Ryd( 4p) 0.00464 0.39785 15 Cl 1 dxy Ryd( 3d) 0.00500 0.66665 16 Cl 1 dxz Ryd( 3d) 0.00377 0.65648 17 Cl 1 dyz Ryd( 3d) 0.00377 0.65648 18 Cl 1 dx2y2 Ryd( 3d) 0.01727 0.90636 19 Cl 1 dz2 Ryd( 3d) 0.01191 0.84732 20 F 2 S Cor( 1S) 2.00000 -24.60426 21 F 2 S Val( 2S) 1.98599 -1.28637 22 F 2 S Ryd( 3S) 0.00054 1.38481 23 F 2 S Ryd( 4S) 0.00003 3.55032 24 F 2 px Val( 2p) 1.96971 -0.42210 25 F 2 px Ryd( 3p) 0.00031 1.21360 26 F 2 py Val( 2p) 1.41297 -0.40998 27 F 2 py Ryd( 3p) 0.00047 1.45938 28 F 2 pz Val( 2p) 1.90800 -0.42086 29 F 2 pz Ryd( 3p) 0.00016 1.18891 30 F 2 dxy Ryd( 3d) 0.00050 1.83756 31 F 2 dxz Ryd( 3d) 0.00000 1.82673 32 F 2 dyz Ryd( 3d) 0.00047 1.82070 33 F 2 dx2y2 Ryd( 3d) 0.00122 1.85963 34 F 2 dz2 Ryd( 3d) 0.00039 1.83624 35 F 3 S Cor( 1S) 2.00000 -24.60426 36 F 3 S Val( 2S) 1.98599 -1.28637 37 F 3 S Ryd( 3S) 0.00054 1.38481 38 F 3 S Ryd( 4S) 0.00003 3.55032 39 F 3 px Val( 2p) 1.41297 -0.40998 40 F 3 px Ryd( 3p) 0.00047 1.45938 41 F 3 py Val( 2p) 1.96971 -0.42210 42 F 3 py Ryd( 3p) 0.00031 1.21360 43 F 3 pz Val( 2p) 1.90800 -0.42086 44 F 3 pz Ryd( 3p) 0.00016 1.18891 45 F 3 dxy Ryd( 3d) 0.00050 1.83756 46 F 3 dxz Ryd( 3d) 0.00047 1.82070 47 F 3 dyz Ryd( 3d) 0.00000 1.82673 48 F 3 dx2y2 Ryd( 3d) 0.00122 1.85963 49 F 3 dz2 Ryd( 3d) 0.00039 1.83624 50 F 4 S Cor( 1S) 1.99999 -24.65141 51 F 4 S Val( 2S) 1.98868 -1.33632 52 F 4 S Ryd( 3S) 0.00058 1.34835 53 F 4 S Ryd( 4S) 0.00001 3.51357 54 F 4 px Val( 2p) 1.98127 -0.46377 55 F 4 px Ryd( 3p) 0.00031 1.18208 56 F 4 py Val( 2p) 1.98127 -0.46377 57 F 4 py Ryd( 3p) 0.00031 1.18208 58 F 4 pz Val( 2p) 1.21013 -0.44320 59 F 4 pz Ryd( 3p) 0.00063 1.44125 60 F 4 dxy Ryd( 3d) 0.00000 1.79659 61 F 4 dxz Ryd( 3d) 0.00047 1.80072 62 F 4 dyz Ryd( 3d) 0.00047 1.80072 63 F 4 dx2y2 Ryd( 3d) 0.00003 1.79860 64 F 4 dz2 Ryd( 3d) 0.00163 1.83342 65 F 5 S Cor( 1S) 2.00000 -24.60426 66 F 5 S Val( 2S) 1.98599 -1.28637 67 F 5 S Ryd( 3S) 0.00054 1.38481 68 F 5 S Ryd( 4S) 0.00003 3.55032 69 F 5 px Val( 2p) 1.96971 -0.42210 70 F 5 px Ryd( 3p) 0.00031 1.21360 71 F 5 py Val( 2p) 1.41297 -0.40998 72 F 5 py Ryd( 3p) 0.00047 1.45938 73 F 5 pz Val( 2p) 1.90800 -0.42086 74 F 5 pz Ryd( 3p) 0.00016 1.18891 75 F 5 dxy Ryd( 3d) 0.00050 1.83756 76 F 5 dxz Ryd( 3d) 0.00000 1.82673 77 F 5 dyz Ryd( 3d) 0.00047 1.82070 78 F 5 dx2y2 Ryd( 3d) 0.00122 1.85963 79 F 5 dz2 Ryd( 3d) 0.00039 1.83624 80 F 6 S Cor( 1S) 2.00000 -24.60426 81 F 6 S Val( 2S) 1.98599 -1.28637 82 F 6 S Ryd( 3S) 0.00054 1.38481 83 F 6 S Ryd( 4S) 0.00003 3.55032 84 F 6 px Val( 2p) 1.41297 -0.40998 85 F 6 px Ryd( 3p) 0.00047 1.45938 86 F 6 py Val( 2p) 1.96971 -0.42210 87 F 6 py Ryd( 3p) 0.00031 1.21360 88 F 6 pz Val( 2p) 1.90800 -0.42086 89 F 6 pz Ryd( 3p) 0.00016 1.18891 90 F 6 dxy Ryd( 3d) 0.00050 1.83756 91 F 6 dxz Ryd( 3d) 0.00047 1.82070 92 F 6 dyz Ryd( 3d) 0.00000 1.82673 93 F 6 dx2y2 Ryd( 3d) 0.00122 1.85963 94 F 6 dz2 Ryd( 3d) 0.00039 1.83624 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.28882 9.99996 5.65665 0.05457 15.71118 F 2 -0.28076 2.00000 7.27666 0.00410 9.28076 F 3 -0.28076 2.00000 7.27666 0.00410 9.28076 F 4 -0.16578 1.99999 7.16135 0.00444 9.16578 F 5 -0.28076 2.00000 7.27666 0.00410 9.28076 F 6 -0.28076 2.00000 7.27666 0.00410 9.28076 ======================================================================= * Total * 0.00000 19.99994 41.92466 0.07541 62.00000 Natural Population -------------------------------------------------------- Core 19.99994 ( 99.9997% of 20) Valence 41.92466 ( 99.8206% of 42) Natural Minimal Basis 61.92459 ( 99.8784% of 62) Natural Rydberg Basis 0.07541 ( 0.1216% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.96)3p( 3.69)3d( 0.04)4p( 0.01) F 2 [core]2S( 1.99)2p( 5.29) F 3 [core]2S( 1.99)2p( 5.29) F 4 [core]2S( 1.99)2p( 5.17) F 5 [core]2S( 1.99)2p( 5.29) F 6 [core]2S( 1.99)2p( 5.29) 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 60.25385 1.74615 10 3 0 18 2 3 0.59 2(2) 1.90 60.22016 1.77984 10 4 0 17 4 4 0.59 3(3) 1.90 60.20499 1.79501 10 5 0 16 5 5 0.28 4(4) 1.90 60.20499 1.79501 10 5 0 16 5 5 0.28 5(5) 1.90 60.20499 1.79501 10 5 0 16 5 5 0.28 6(6) 1.90 60.20499 1.79501 10 5 0 16 5 5 0.28 7(7) 1.90 60.20499 1.79501 10 5 0 16 5 5 0.28 8(8) 1.90 60.20499 1.79501 10 5 0 16 5 5 0.28 9(9) 1.90 60.20499 1.79501 10 5 0 16 5 5 0.28 10(1) 1.80 60.25385 1.74615 10 3 0 18 2 3 0.59 11(2) 1.80 60.22016 1.77984 10 4 0 17 3 4 0.59 12(3) 1.80 60.20499 1.79501 10 5 0 16 5 5 0.28 13(4) 1.80 59.92401 2.07599 10 4 0 16 3 4 0.59 14(5) 1.80 60.20499 1.79501 10 5 0 16 5 5 0.28 15(6) 1.80 59.92401 2.07599 10 4 0 16 3 4 0.59 16(7) 1.80 60.20499 1.79501 10 5 0 16 5 5 0.28 17(8) 1.80 59.92401 2.07599 10 4 0 16 3 4 0.59 18(9) 1.80 60.20499 1.79501 10 5 0 16 5 5 0.28 19(1) 1.70 60.25385 1.74615 10 3 0 18 2 3 0.59 20(2) 1.70 60.22016 1.77984 10 4 0 17 1 4 0.59 21(3) 1.70 60.20499 1.79501 10 5 0 16 0 5 0.28 22(4) 1.70 59.92401 2.07599 10 4 0 16 1 4 0.59 23(5) 1.70 60.20499 1.79501 10 5 0 16 0 5 0.28 24(6) 1.70 59.92401 2.07599 10 4 0 16 1 4 0.59 25(7) 1.70 60.20499 1.79501 10 5 0 16 0 5 0.28 26(8) 1.70 59.92401 2.07599 10 4 0 16 1 4 0.59 27(9) 1.70 60.20499 1.79501 10 5 0 16 0 5 0.28 28(1) 1.60 60.25385 1.74615 10 3 0 18 2 3 0.59 29(2) 1.60 60.22016 1.77984 10 4 0 17 1 4 0.59 30(3) 1.60 60.20499 1.79501 10 5 0 16 0 5 0.28 31(4) 1.60 59.92401 2.07599 10 4 0 16 1 4 0.59 32(5) 1.60 60.20499 1.79501 10 5 0 16 0 5 0.28 33(6) 1.60 59.92401 2.07599 10 4 0 16 1 4 0.59 34(7) 1.60 60.20499 1.79501 10 5 0 16 0 5 0.28 35(8) 1.60 59.92401 2.07599 10 4 0 16 1 4 0.59 36(9) 1.60 60.20499 1.79501 10 5 0 16 0 5 0.28 37(1) 1.50 60.25385 1.74615 10 3 0 18 2 3 0.59 38(2) 1.50 60.22016 1.77984 10 4 0 17 1 4 0.59 39(3) 1.50 60.20499 1.79501 10 5 0 16 0 5 0.28 40(4) 1.50 59.92401 2.07599 10 4 0 16 1 4 0.59 41(5) 1.50 60.20499 1.79501 10 5 0 16 0 5 0.28 42(6) 1.50 59.92401 2.07599 10 4 0 16 1 4 0.59 43(7) 1.50 60.20499 1.79501 10 5 0 16 0 5 0.28 44(8) 1.50 59.92401 2.07599 10 4 0 16 1 4 0.59 45(9) 1.50 60.20499 1.79501 10 5 0 16 0 5 0.28 46(1) 1.90 60.25385 1.74615 10 3 0 18 2 3 0.59 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99994 (100.000% of 20) Valence Lewis 40.25391 ( 95.843% of 42) ================== ============================ Total Lewis 60.25385 ( 97.184% of 62) ----------------------------------------------------- Valence non-Lewis 1.66970 ( 2.693% of 62) Rydberg non-Lewis 0.07646 ( 0.123% of 62) ================== ============================ Total non-Lewis 1.74615 ( 2.816% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99219) BD ( 1)Cl 1 - F 2 ( 42.38%) 0.6510*Cl 1 s( 0.12%)p99.99( 99.36%)d 4.19( 0.51%) 0.0000 0.0000 -0.0350 0.0023 -0.0015 0.0000 -0.0110 -0.0001 0.0000 -0.9857 -0.0124 0.0000 0.1472 -0.0094 0.0000 0.0001 0.0124 0.0562 0.0428 ( 57.62%) 0.7591* F 2 s( 2.02%)p48.52( 97.87%)d 0.05( 0.11%) 0.0000 -0.1419 -0.0069 0.0012 0.0000 0.0000 0.9826 0.0095 0.1150 -0.0002 0.0000 0.0000 -0.0035 0.0283 0.0163 2. (1.99219) BD ( 1)Cl 1 - F 3 ( 42.38%) 0.6510*Cl 1 s( 0.12%)p99.99( 99.36%)d 4.19( 0.51%) 0.0000 0.0000 0.0350 -0.0023 0.0015 0.0000 -0.9857 -0.0124 0.0000 -0.0110 -0.0001 0.0000 -0.1472 0.0094 0.0000 0.0124 0.0001 0.0562 -0.0428 ( 57.62%) 0.7591* F 3 s( 2.02%)p48.52( 97.87%)d 0.05( 0.11%) 0.0000 0.1419 0.0069 -0.0012 0.9826 0.0095 0.0000 0.0000 -0.1150 0.0002 0.0000 -0.0035 0.0000 0.0283 -0.0163 3. (1.98027) BD ( 1)Cl 1 - F 4 ( 52.68%) 0.7258*Cl 1 s( 4.89%)p19.36( 94.74%)d 0.07( 0.36%) 0.0000 0.0000 -0.2210 0.0096 -0.0003 0.0000 -0.1486 -0.0019 0.0000 0.1486 0.0019 0.0000 0.9502 0.0201 0.0000 0.0019 -0.0019 0.0000 -0.0603 ( 47.32%) 0.6879* F 4 s( 1.28%)p77.26( 98.60%)d 0.10( 0.13%) 0.0000 -0.1130 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9929 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0355 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 3)Cl 1 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 7. (1.99999) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 12. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99942) LP ( 1)Cl 1 s( 94.82%)p 0.05( 5.17%)d 0.00( 0.01%) 0.0000 0.0000 0.9738 0.0018 -0.0001 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.2273 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0098 15. (1.99912) LP ( 1) F 2 s( 97.11%)p 0.03( 2.89%)d 0.00( 0.00%) 0.0000 0.9854 -0.0014 0.0001 0.0000 0.0000 0.1515 -0.0040 -0.0768 0.0006 0.0000 0.0000 0.0017 -0.0046 -0.0021 16. (1.97015) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0003 0.0000 0.0000 0.0000 17. (1.91481) LP ( 3) F 2 s( 0.86%)p99.99( 99.12%)d 0.02( 0.02%) 0.0000 0.0929 0.0015 -0.0004 0.0000 0.0000 -0.1024 -0.0003 0.9903 -0.0040 0.0000 0.0000 -0.0142 -0.0023 -0.0008 18. (1.99912) LP ( 1) F 3 s( 97.11%)p 0.03( 2.89%)d 0.00( 0.00%) 0.0000 0.9854 -0.0014 0.0001 -0.1515 0.0040 0.0000 0.0000 -0.0768 0.0006 0.0000 -0.0017 0.0000 0.0046 -0.0021 19. (1.97015) LP ( 2) F 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0051 0.0000 0.0000 0.0141 0.0000 0.0003 0.0000 0.0000 20. (1.91481) LP ( 3) F 3 s( 0.86%)p99.99( 99.12%)d 0.02( 0.02%) 0.0000 0.0929 0.0015 -0.0004 0.1024 0.0003 0.0000 0.0000 0.9903 -0.0040 0.0000 0.0142 0.0000 0.0023 -0.0008 21. (1.99920) LP ( 1) F 4 s( 98.71%)p 0.01( 1.29%)d 0.00( 0.01%) 0.0000 0.9935 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1133 0.0045 0.0000 0.0000 0.0000 0.0000 0.0077 22. (1.98165) LP ( 2) F 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.0000 0.0000 0.0000 23. (1.98165) LP ( 3) F 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0132 0.0000 0.0000 24. (1.99912) LP ( 1) F 5 s( 97.11%)p 0.03( 2.89%)d 0.00( 0.00%) 0.0000 0.9855 -0.0014 0.0001 0.0000 0.0000 -0.1515 0.0040 -0.0768 0.0006 0.0000 0.0000 -0.0017 -0.0046 -0.0021 25. (1.97015) LP ( 2) F 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0141 0.0003 0.0000 0.0000 0.0000 26. (1.91481) LP ( 3) F 5 s( 0.86%)p99.99( 99.12%)d 0.02( 0.02%) 0.0000 0.0929 0.0015 -0.0004 0.0000 0.0000 0.1024 0.0003 0.9903 -0.0040 0.0000 0.0000 0.0142 -0.0023 -0.0008 27. (1.39549) LP ( 4) F 5 s( 2.03%)p48.28( 97.87%)d 0.05( 0.10%) 0.0000 0.1418 0.0125 -0.0004 0.0000 0.0000 0.9825 0.0140 -0.1150 0.0008 0.0000 0.0000 -0.0024 -0.0279 -0.0160 28. (1.99912) LP ( 1) F 6 s( 97.11%)p 0.03( 2.89%)d 0.00( 0.00%) 0.0000 0.9855 -0.0014 0.0001 0.1515 -0.0040 0.0000 0.0000 -0.0768 0.0006 0.0000 0.0017 0.0000 0.0046 -0.0021 29. (1.97015) LP ( 2) F 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0051 0.0000 0.0000 -0.0141 0.0000 0.0003 0.0000 0.0000 30. (1.91481) LP ( 3) F 6 s( 0.86%)p99.99( 99.12%)d 0.02( 0.02%) 0.0000 0.0929 0.0015 -0.0004 -0.1024 -0.0003 0.0000 0.0000 0.9903 -0.0040 0.0000 -0.0142 0.0000 0.0023 -0.0008 31. (1.39549) LP ( 4) F 6 s( 2.03%)p48.28( 97.87%)d 0.05( 0.10%) 0.0000 0.1418 0.0125 -0.0004 -0.9825 -0.0140 0.0000 0.0000 -0.1150 0.0008 0.0000 0.0024 0.0000 0.0279 -0.0160 32. (0.02466) RY*( 1)Cl 1 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0565 -0.0231 0.0000 0.0565 -0.0231 0.0000 0.0000 0.0000 0.0000 0.0034 0.0034 0.9963 0.0000 33. (0.02126) RY*( 2)Cl 1 s( 0.16%)p77.29( 12.31%)d99.99( 87.54%) 0.0000 0.0000 -0.0225 0.0257 -0.0206 0.0000 -0.0524 0.0258 0.0000 0.0524 -0.0258 0.0000 0.0447 -0.3380 0.0000 -0.0037 0.0037 0.0000 0.9356 34. (0.00500) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 35. (0.00424) RY*( 4)Cl 1 s( 0.00%)p 1.00( 69.88%)d 0.43( 30.12%) 0.0000 0.0000 -0.0006 0.0029 0.0018 0.0000 0.0003 0.0012 0.0000 -0.0019 0.8342 0.0000 0.0008 -0.0537 0.0000 0.0030 0.5485 0.0176 0.0014 36. (0.00424) RY*( 5)Cl 1 s( 0.00%)p 1.00( 69.88%)d 0.43( 30.12%) 0.0000 0.0000 -0.0006 0.0029 0.0018 0.0000 0.0019 -0.8342 0.0000 -0.0003 0.0010 0.0000 0.0008 -0.0539 0.0000 -0.5485 -0.0015 -0.0176 0.0014 37. (0.00351) RY*( 6)Cl 1 s( 0.29%)p99.99( 80.98%)d64.28( 18.73%) 0.0000 0.0000 -0.0036 0.0367 0.0394 0.0000 0.0089 -0.0798 0.0000 -0.0089 0.0798 0.0000 -0.0007 -0.8927 0.0000 0.2093 -0.2093 0.0000 -0.3156 38. (0.00335) RY*( 7)Cl 1 s( 0.01%)p99.99( 33.81%)d99.99( 66.17%) 0.0000 0.0000 -0.0004 0.0076 0.0095 0.0000 -0.0139 0.5440 0.0000 -0.0013 -0.0093 0.0000 -0.0010 -0.2047 0.0000 -0.8080 -0.0030 0.0160 -0.0930 39. (0.00335) RY*( 8)Cl 1 s( 0.01%)p99.99( 33.44%)d99.99( 66.55%) 0.0000 0.0000 -0.0004 0.0072 0.0090 0.0000 0.0021 -0.0210 0.0000 0.0140 -0.5443 0.0000 -0.0010 -0.1936 0.0000 0.0481 0.8094 -0.0169 -0.0880 40. (0.00006) RY*( 9)Cl 1 s( 99.72%)p 0.00( 0.28%)d 0.00( 0.00%) 41. (0.00000) RY*(10)Cl 1 s( 99.84%)p 0.00( 0.04%)d 0.00( 0.12%) 42. (0.00054) RY*( 1) F 2 s( 64.89%)p 0.51( 33.18%)d 0.03( 1.93%) 0.0000 -0.0015 0.8039 0.0513 0.0000 0.0000 0.0065 -0.5717 -0.0007 0.0705 0.0000 0.0000 -0.0564 0.1096 0.0640 43. (0.00034) RY*( 2) F 2 s( 0.00%)p 1.00( 74.16%)d 0.35( 25.84%) 0.0000 0.0000 0.0000 0.0000 -0.0027 0.8612 0.0000 0.0000 0.0000 0.0000 -0.5083 -0.0007 0.0000 0.0000 0.0000 44. (0.00018) RY*( 3) F 2 s( 3.46%)p18.12( 62.61%)d 9.82( 33.93%) 0.0000 0.0029 0.1415 -0.1205 0.0000 0.0000 -0.0072 0.1019 0.0033 -0.7846 0.0000 0.0000 0.5012 0.1730 0.2412 45. (0.00010) RY*( 4) F 2 s( 1.41%)p20.12( 28.30%)d49.99( 70.29%) 46. (0.00003) RY*( 5) F 2 s( 0.00%)p 1.00( 25.86%)d 2.87( 74.14%) 47. (0.00003) RY*( 6) F 2 s( 0.47%)p40.14( 18.80%)d99.99( 80.74%) 48. (0.00003) RY*( 7) F 2 s( 80.91%)p 0.01( 0.94%)d 0.22( 18.14%) 49. (0.00000) RY*( 8) F 2 s( 32.85%)p 1.53( 50.13%)d 0.52( 17.02%) 50. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(10) F 2 s( 16.03%)p 0.38( 6.16%)d 4.85( 77.81%) 52. (0.00054) RY*( 1) F 3 s( 64.89%)p 0.51( 33.18%)d 0.03( 1.93%) 0.0000 -0.0015 0.8039 0.0513 -0.0065 0.5717 0.0000 0.0000 -0.0007 0.0705 0.0000 0.0564 0.0000 -0.1096 0.0640 53. (0.00034) RY*( 2) F 3 s( 0.00%)p 1.00( 74.16%)d 0.35( 25.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.8612 0.0000 0.0000 0.5083 0.0000 -0.0007 0.0000 0.0000 54. (0.00018) RY*( 3) F 3 s( 3.46%)p18.12( 62.61%)d 9.82( 33.93%) 0.0000 0.0029 0.1415 -0.1205 0.0072 -0.1019 0.0000 0.0000 0.0033 -0.7846 0.0000 -0.5012 0.0000 -0.1730 0.2412 55. (0.00010) RY*( 4) F 3 s( 1.41%)p20.12( 28.30%)d49.99( 70.29%) 56. (0.00003) RY*( 5) F 3 s( 0.00%)p 1.00( 25.86%)d 2.87( 74.14%) 57. (0.00003) RY*( 6) F 3 s( 0.47%)p40.14( 18.80%)d99.99( 80.74%) 58. (0.00003) RY*( 7) F 3 s( 80.91%)p 0.01( 0.94%)d 0.22( 18.14%) 59. (0.00000) RY*( 8) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00000) RY*( 9) F 3 s( 32.85%)p 1.53( 50.13%)d 0.52( 17.02%) 61. (0.00000) RY*(10) F 3 s( 16.03%)p 0.38( 6.16%)d 4.85( 77.81%) 62. (0.00095) RY*( 1) F 4 s( 63.82%)p 0.57( 36.17%)d 0.00( 0.00%) 0.0000 -0.0027 0.7989 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0037 0.6014 0.0000 0.0000 0.0000 0.0000 -0.0003 63. (0.00036) RY*( 2) F 4 s( 0.00%)p 1.00( 72.71%)d 0.38( 27.29%) 0.0000 0.0000 0.0000 0.0000 -0.0031 0.8527 0.0000 0.0000 0.0000 0.0000 0.0000 0.5224 0.0000 0.0000 0.0000 64. (0.00036) RY*( 3) F 4 s( 0.00%)p 1.00( 72.71%)d 0.38( 27.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.8527 0.0000 0.0000 0.0000 0.0000 0.5224 0.0000 0.0000 65. (0.00010) RY*( 4) F 4 s( 4.71%)p 1.63( 7.68%)d18.59( 87.61%) 0.0000 0.0125 0.2069 0.0643 0.0000 0.0000 0.0000 0.0000 0.0348 -0.2750 0.0000 0.0000 0.0000 0.0000 -0.9360 66. (0.00004) RY*( 5) F 4 s( 0.00%)p 1.00( 27.30%)d 2.66( 72.70%) 67. (0.00003) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 68. (0.00004) RY*( 7) F 4 s( 0.00%)p 1.00( 27.30%)d 2.66( 72.70%) 69. (0.00000) RY*( 8) F 4 s( 31.96%)p 1.76( 56.26%)d 0.37( 11.78%) 70. (0.00000) RY*( 9) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00001) RY*(10) F 4 s( 99.52%)p 0.00( 0.00%)d 0.00( 0.48%) 72. (0.00047) RY*( 1) F 5 s( 65.86%)p 0.49( 31.98%)d 0.03( 2.15%) 0.0000 -0.0024 0.8106 0.0403 0.0000 0.0000 -0.0132 0.5619 0.0003 0.0631 0.0000 0.0000 0.0379 0.1231 0.0702 73. (0.00034) RY*( 2) F 5 s( 0.00%)p 1.00( 74.16%)d 0.35( 25.84%) 0.0000 0.0000 0.0000 0.0000 -0.0027 0.8612 0.0000 0.0000 0.0000 0.0000 0.5083 -0.0007 0.0000 0.0000 0.0000 74. (0.00018) RY*( 3) F 5 s( 2.91%)p21.87( 63.68%)d11.47( 33.40%) 0.0000 0.0030 0.1222 -0.1191 0.0000 0.0000 0.0079 -0.1111 0.0032 -0.7902 0.0000 0.0000 -0.4996 0.1650 0.2391 75. (0.00010) RY*( 4) F 5 s( 1.12%)p25.26( 28.30%)d63.01( 70.58%) 76. (0.00003) RY*( 5) F 5 s( 80.42%)p 0.01( 1.02%)d 0.23( 18.57%) 77. (0.00003) RY*( 6) F 5 s( 0.00%)p 1.00( 25.86%)d 2.87( 74.14%) 78. (0.00003) RY*( 7) F 5 s( 0.60%)p30.83( 18.54%)d99.99( 80.86%) 79. (0.00000) RY*( 8) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 80. (0.00000) RY*( 9) F 5 s( 29.88%)p 1.67( 49.90%)d 0.68( 20.22%) 81. (0.00000) RY*(10) F 5 s( 19.20%)p 0.35( 6.70%)d 3.86( 74.09%) 82. (0.00047) RY*( 1) F 6 s( 65.86%)p 0.49( 31.98%)d 0.03( 2.15%) 0.0000 -0.0024 0.8106 0.0403 0.0132 -0.5619 0.0000 0.0000 0.0003 0.0631 0.0000 -0.0379 0.0000 -0.1231 0.0702 83. (0.00034) RY*( 2) F 6 s( 0.00%)p 1.00( 74.16%)d 0.35( 25.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.8612 0.0000 0.0000 -0.5083 0.0000 -0.0007 0.0000 0.0000 84. (0.00018) RY*( 3) F 6 s( 2.91%)p21.87( 63.68%)d11.47( 33.40%) 0.0000 0.0030 0.1222 -0.1191 -0.0079 0.1111 0.0000 0.0000 0.0032 -0.7902 0.0000 0.4996 0.0000 -0.1650 0.2391 85. (0.00010) RY*( 4) F 6 s( 1.12%)p25.26( 28.30%)d63.01( 70.58%) 86. (0.00003) RY*( 5) F 6 s( 80.42%)p 0.01( 1.02%)d 0.23( 18.57%) 87. (0.00003) RY*( 6) F 6 s( 0.00%)p 1.00( 25.86%)d 2.87( 74.14%) 88. (0.00003) RY*( 7) F 6 s( 0.60%)p30.83( 18.54%)d99.99( 80.86%) 89. (0.00000) RY*( 8) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 90. (0.00000) RY*( 9) F 6 s( 29.88%)p 1.67( 49.90%)d 0.68( 20.22%) 91. (0.00000) RY*(10) F 6 s( 19.20%)p 0.35( 6.70%)d 3.86( 74.09%) 92. (0.58390) BD*( 1)Cl 1 - F 2 ( 57.62%) 0.7591*Cl 1 s( 0.12%)p99.99( 99.36%)d 4.19( 0.51%) 0.0000 0.0000 -0.0350 0.0023 -0.0015 0.0000 -0.0110 -0.0001 0.0000 -0.9857 -0.0124 0.0000 0.1472 -0.0094 0.0000 0.0001 0.0124 0.0562 0.0428 ( 42.38%) -0.6510* F 2 s( 2.02%)p48.52( 97.87%)d 0.05( 0.11%) 0.0000 -0.1419 -0.0069 0.0012 0.0000 0.0000 0.9826 0.0095 0.1150 -0.0002 0.0000 0.0000 -0.0035 0.0283 0.0163 93. (0.58390) BD*( 1)Cl 1 - F 3 ( 57.62%) 0.7591*Cl 1 s( 0.12%)p99.99( 99.36%)d 4.19( 0.51%) 0.0000 0.0000 0.0350 -0.0023 0.0015 0.0000 -0.9857 -0.0124 0.0000 -0.0110 -0.0001 0.0000 -0.1472 0.0094 0.0000 0.0124 0.0001 0.0562 -0.0428 ( 42.38%) -0.6510* F 3 s( 2.02%)p48.52( 97.87%)d 0.05( 0.11%) 0.0000 0.1419 0.0069 -0.0012 0.9826 0.0095 0.0000 0.0000 -0.1150 0.0002 0.0000 -0.0035 0.0000 0.0283 -0.0163 94. (0.50189) BD*( 1)Cl 1 - F 4 ( 47.32%) 0.6879*Cl 1 s( 4.89%)p19.36( 94.74%)d 0.07( 0.36%) 0.0000 0.0000 0.2210 -0.0096 0.0003 0.0000 0.1486 0.0019 0.0000 -0.1486 -0.0019 0.0000 -0.9502 -0.0201 0.0000 -0.0019 0.0019 0.0000 0.0603 ( 52.68%) -0.7258* F 4 s( 1.28%)p77.26( 98.60%)d 0.10( 0.13%) 0.0000 0.1130 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.9929 0.0086 0.0000 0.0000 0.0000 0.0000 0.0355 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)Cl 1 - F 2 90.0 90.0 97.9 89.4 7.9 96.6 270.0 6.6 2. BD ( 1)Cl 1 - F 3 90.0 180.0 97.9 180.6 7.9 96.6 0.0 6.6 3. BD ( 1)Cl 1 - F 4 180.0 0.0 167.6 315.0 12.4 -- -- -- 16. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3) F 2 -- -- 5.9 270.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 5.9 0.0 -- -- -- -- 22. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 25. LP ( 2) F 5 -- -- 90.0 0.0 -- -- -- -- 26. LP ( 3) F 5 -- -- 5.9 90.0 -- -- -- -- 27. LP ( 4) F 5 -- -- 96.5 90.0 -- -- -- -- 29. LP ( 2) F 6 -- -- 90.0 90.0 -- -- -- -- 30. LP ( 3) F 6 -- -- 5.9 180.0 -- -- -- -- 31. LP ( 4) F 6 -- -- 96.5 180.0 -- -- -- -- 92. BD*( 1)Cl 1 - F 2 90.0 90.0 97.9 89.4 7.9 96.6 270.0 6.6 93. BD*( 1)Cl 1 - F 3 90.0 180.0 97.9 180.6 7.9 96.6 0.0 6.6 94. BD*( 1)Cl 1 - F 4 180.0 0.0 167.6 315.0 12.4 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 2 6.76 0.28 0.046 2. BD ( 1)Cl 1 - F 3 / 93. BD*( 1)Cl 1 - F 3 6.76 0.28 0.046 3. BD ( 1)Cl 1 - F 4 / 92. BD*( 1)Cl 1 - F 2 0.76 0.33 0.017 3. BD ( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 3 0.76 0.33 0.017 3. BD ( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 4 1.78 0.31 0.024 14. LP ( 1)Cl 1 / 92. BD*( 1)Cl 1 - F 2 1.80 0.67 0.037 14. LP ( 1)Cl 1 / 93. BD*( 1)Cl 1 - F 3 1.80 0.67 0.037 14. LP ( 1)Cl 1 / 94. BD*( 1)Cl 1 - F 4 1.91 0.65 0.036 15. LP ( 1) F 2 / 35. RY*( 4)Cl 1 0.66 1.81 0.031 16. LP ( 2) F 2 / 34. RY*( 3)Cl 1 0.72 1.09 0.025 16. LP ( 2) F 2 / 93. BD*( 1)Cl 1 - F 3 4.62 0.11 0.023 17. LP ( 3) F 2 / 39. RY*( 8)Cl 1 0.90 1.02 0.028 17. LP ( 3) F 2 / 94. BD*( 1)Cl 1 - F 4 6.44 0.09 0.024 18. LP ( 1) F 3 / 36. RY*( 5)Cl 1 0.66 1.81 0.031 19. LP ( 2) F 3 / 34. RY*( 3)Cl 1 0.72 1.09 0.025 19. LP ( 2) F 3 / 92. BD*( 1)Cl 1 - F 2 4.62 0.11 0.023 20. LP ( 3) F 3 / 38. RY*( 7)Cl 1 0.92 1.02 0.028 20. LP ( 3) F 3 / 94. BD*( 1)Cl 1 - F 4 6.44 0.09 0.024 21. LP ( 1) F 4 / 37. RY*( 6)Cl 1 0.77 1.81 0.033 22. LP ( 2) F 4 / 36. RY*( 5)Cl 1 0.90 1.02 0.027 22. LP ( 2) F 4 / 93. BD*( 1)Cl 1 - F 3 3.01 0.15 0.022 23. LP ( 3) F 4 / 35. RY*( 4)Cl 1 0.90 1.02 0.027 23. LP ( 3) F 4 / 92. BD*( 1)Cl 1 - F 2 3.01 0.15 0.022 92. BD*( 1)Cl 1 - F 2 / 32. RY*( 1)Cl 1 2.65 1.21 0.092 92. BD*( 1)Cl 1 - F 2 / 33. RY*( 2)Cl 1 1.28 1.08 0.060 93. BD*( 1)Cl 1 - F 3 / 32. RY*( 1)Cl 1 2.65 1.21 0.092 93. BD*( 1)Cl 1 - F 3 / 33. RY*( 2)Cl 1 1.28 1.08 0.060 94. BD*( 1)Cl 1 - F 4 / 33. RY*( 2)Cl 1 2.68 1.10 0.095 94. BD*( 1)Cl 1 - F 4 / 65. RY*( 4) F 4 0.51 2.16 0.059 94. BD*( 1)Cl 1 - F 4 / 92. BD*( 1)Cl 1 - F 2 2.44 0.02 0.009 94. BD*( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 3 2.44 0.02 0.009 from unit 1 to unit 2 1. BD ( 1)Cl 1 - F 2 / 27. LP ( 4) F 5 10.20 0.16 0.066 1. BD ( 1)Cl 1 - F 2 / 72. RY*( 1) F 5 0.31 2.26 0.024 3. BD ( 1)Cl 1 - F 4 / 27. LP ( 4) F 5 1.53 0.21 0.029 3. BD ( 1)Cl 1 - F 4 / 72. RY*( 1) F 5 0.07 2.30 0.011 5. CR ( 2)Cl 1 / 27. LP ( 4) F 5 0.10 9.35 0.049 7. CR ( 4)Cl 1 / 27. LP ( 4) F 5 0.06 7.13 0.034 14. LP ( 1)Cl 1 / 27. LP ( 4) F 5 4.02 0.56 0.077 14. LP ( 1)Cl 1 / 72. RY*( 1) F 5 0.14 2.65 0.017 15. LP ( 1) F 2 / 27. LP ( 4) F 5 0.09 0.83 0.014 19. LP ( 2) F 3 / 73. RY*( 2) F 5 0.08 1.83 0.011 23. LP ( 3) F 4 / 74. RY*( 3) F 5 0.07 1.90 0.011 92. BD*( 1)Cl 1 - F 2 / 72. RY*( 1) F 5 0.14 1.98 0.027 from unit 1 to unit 3 2. BD ( 1)Cl 1 - F 3 / 31. LP ( 4) F 6 10.20 0.16 0.066 2. BD ( 1)Cl 1 - F 3 / 82. RY*( 1) F 6 0.31 2.26 0.024 3. BD ( 1)Cl 1 - F 4 / 31. LP ( 4) F 6 1.53 0.21 0.029 3. BD ( 1)Cl 1 - F 4 / 82. RY*( 1) F 6 0.07 2.30 0.011 5. CR ( 2)Cl 1 / 31. LP ( 4) F 6 0.10 9.35 0.049 6. CR ( 3)Cl 1 / 31. LP ( 4) F 6 0.06 7.13 0.034 14. LP ( 1)Cl 1 / 31. LP ( 4) F 6 4.02 0.56 0.077 14. LP ( 1)Cl 1 / 82. RY*( 1) F 6 0.14 2.65 0.017 16. LP ( 2) F 2 / 83. RY*( 2) F 6 0.08 1.83 0.011 18. LP ( 1) F 3 / 31. LP ( 4) F 6 0.09 0.83 0.014 22. LP ( 2) F 4 / 84. RY*( 3) F 6 0.07 1.90 0.011 93. BD*( 1)Cl 1 - F 3 / 82. RY*( 1) F 6 0.14 1.98 0.027 from unit 2 to unit 1 12. CR ( 1) F 5 / 35. RY*( 4)Cl 1 0.07 25.16 0.038 12. CR ( 1) F 5 / 92. BD*( 1)Cl 1 - F 2 1.02 24.29 0.167 24. LP ( 1) F 5 / 32. RY*( 1)Cl 1 0.20 2.15 0.019 24. LP ( 1) F 5 / 33. RY*( 2)Cl 1 0.13 2.02 0.014 24. LP ( 1) F 5 / 35. RY*( 4)Cl 1 0.63 1.81 0.030 24. LP ( 1) F 5 / 39. RY*( 8)Cl 1 0.24 1.85 0.019 24. LP ( 1) F 5 / 92. BD*( 1)Cl 1 - F 2 7.23 0.94 0.087 24. LP ( 1) F 5 / 94. BD*( 1)Cl 1 - F 4 0.34 0.92 0.018 25. LP ( 2) F 5 / 34. RY*( 3)Cl 1 0.72 1.09 0.025 25. LP ( 2) F 5 / 36. RY*( 5)Cl 1 0.32 0.98 0.016 25. LP ( 2) F 5 / 38. RY*( 7)Cl 1 0.15 1.01 0.011 25. LP ( 2) F 5 / 53. RY*( 2) F 3 0.08 1.83 0.011 25. LP ( 2) F 5 / 93. BD*( 1)Cl 1 - F 3 4.62 0.11 0.023 25. LP ( 2) F 5 / 94. BD*( 1)Cl 1 - F 4 0.10 0.09 0.003 26. LP ( 3) F 5 / 32. RY*( 1)Cl 1 0.07 1.33 0.008 26. LP ( 3) F 5 / 35. RY*( 4)Cl 1 0.11 0.99 0.009 26. LP ( 3) F 5 / 37. RY*( 6)Cl 1 0.67 0.92 0.023 26. LP ( 3) F 5 / 39. RY*( 8)Cl 1 0.48 1.02 0.020 26. LP ( 3) F 5 / 64. RY*( 3) F 4 0.08 1.82 0.011 26. LP ( 3) F 5 / 92. BD*( 1)Cl 1 - F 2 4.63 0.11 0.024 26. LP ( 3) F 5 / 93. BD*( 1)Cl 1 - F 3 0.13 0.11 0.004 26. LP ( 3) F 5 / 94. BD*( 1)Cl 1 - F 4 4.15 0.09 0.020 27. LP ( 4) F 5 / 32. RY*( 1)Cl 1 3.03 1.33 0.067 27. LP ( 4) F 5 / 33. RY*( 2)Cl 1 1.40 1.19 0.043 27. LP ( 4) F 5 / 37. RY*( 6)Cl 1 0.08 0.92 0.009 27. LP ( 4) F 5 / 40. RY*( 9)Cl 1 0.06 1.71 0.011 27. LP ( 4) F 5 / 92. BD*( 1)Cl 1 - F 2 132.74 0.12 0.111 27. LP ( 4) F 5 / 93. BD*( 1)Cl 1 - F 3 0.11 0.12 0.003 27. LP ( 4) F 5 / 94. BD*( 1)Cl 1 - F 4 13.24 0.09 0.032 within unit 2 12. CR ( 1) F 5 / 27. LP ( 4) F 5 0.98 24.17 0.249 24. LP ( 1) F 5 / 27. LP ( 4) F 5 8.55 0.83 0.136 from unit 2 to unit 3 25. LP ( 2) F 5 / 83. RY*( 2) F 6 0.08 1.83 0.011 from unit 3 to unit 1 13. CR ( 1) F 6 / 36. RY*( 5)Cl 1 0.07 25.16 0.038 13. CR ( 1) F 6 / 93. BD*( 1)Cl 1 - F 3 1.02 24.29 0.167 28. LP ( 1) F 6 / 32. RY*( 1)Cl 1 0.20 2.15 0.019 28. LP ( 1) F 6 / 33. RY*( 2)Cl 1 0.13 2.02 0.014 28. LP ( 1) F 6 / 36. RY*( 5)Cl 1 0.63 1.81 0.030 28. LP ( 1) F 6 / 38. RY*( 7)Cl 1 0.24 1.85 0.019 28. LP ( 1) F 6 / 93. BD*( 1)Cl 1 - F 3 7.23 0.94 0.087 28. LP ( 1) F 6 / 94. BD*( 1)Cl 1 - F 4 0.34 0.92 0.018 29. LP ( 2) F 6 / 34. RY*( 3)Cl 1 0.72 1.09 0.025 29. LP ( 2) F 6 / 35. RY*( 4)Cl 1 0.32 0.98 0.016 29. LP ( 2) F 6 / 39. RY*( 8)Cl 1 0.15 1.02 0.011 29. LP ( 2) F 6 / 43. RY*( 2) F 2 0.08 1.83 0.011 29. LP ( 2) F 6 / 92. BD*( 1)Cl 1 - F 2 4.62 0.11 0.023 29. LP ( 2) F 6 / 94. BD*( 1)Cl 1 - F 4 0.10 0.09 0.003 30. LP ( 3) F 6 / 32. RY*( 1)Cl 1 0.07 1.33 0.008 30. LP ( 3) F 6 / 36. RY*( 5)Cl 1 0.11 0.99 0.009 30. LP ( 3) F 6 / 37. RY*( 6)Cl 1 0.67 0.92 0.023 30. LP ( 3) F 6 / 38. RY*( 7)Cl 1 0.47 1.02 0.020 30. LP ( 3) F 6 / 63. RY*( 2) F 4 0.08 1.82 0.011 30. LP ( 3) F 6 / 92. BD*( 1)Cl 1 - F 2 0.13 0.11 0.004 30. LP ( 3) F 6 / 93. BD*( 1)Cl 1 - F 3 4.63 0.11 0.024 30. LP ( 3) F 6 / 94. BD*( 1)Cl 1 - F 4 4.15 0.09 0.020 31. LP ( 4) F 6 / 32. RY*( 1)Cl 1 3.03 1.33 0.067 31. LP ( 4) F 6 / 33. RY*( 2)Cl 1 1.40 1.19 0.043 31. LP ( 4) F 6 / 37. RY*( 6)Cl 1 0.08 0.92 0.009 31. LP ( 4) F 6 / 40. RY*( 9)Cl 1 0.06 1.71 0.011 31. LP ( 4) F 6 / 92. BD*( 1)Cl 1 - F 2 0.11 0.12 0.003 31. LP ( 4) F 6 / 93. BD*( 1)Cl 1 - F 3 132.74 0.12 0.111 31. LP ( 4) F 6 / 94. BD*( 1)Cl 1 - F 4 13.24 0.09 0.032 from unit 3 to unit 2 29. LP ( 2) F 6 / 73. RY*( 2) F 5 0.08 1.83 0.011 within unit 3 13. CR ( 1) F 6 / 31. LP ( 4) F 6 0.98 24.17 0.249 28. LP ( 1) F 6 / 31. LP ( 4) F 6 8.55 0.83 0.136 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.99219 -0.59503 27(r),92(g),72(r) 2. BD ( 1)Cl 1 - F 3 1.99219 -0.59503 31(r),93(g),82(r) 3. BD ( 1)Cl 1 - F 4 1.98027 -0.64237 27(r),31(r),94(g),92(g) 93(g),72(r),82(r) 4. CR ( 1)Cl 1 2.00000 -101.91476 5. CR ( 2)Cl 1 1.99999 -9.77763 27(r),31(r) 6. CR ( 3)Cl 1 1.99999 -7.55765 31(r) 7. CR ( 4)Cl 1 1.99999 -7.55765 27(r) 8. CR ( 5)Cl 1 1.99999 -7.55568 9. CR ( 1) F 2 2.00000 -24.60427 10. CR ( 1) F 3 2.00000 -24.60427 11. CR ( 1) F 4 1.99999 -24.65141 14. LP ( 1)Cl 1 1.99942 -0.98706 27(r),31(r),94(g),92(g) 93(g),72(r),82(r) 15. LP ( 1) F 2 1.99912 -1.25708 35(v),27(r) 16. LP ( 2) F 2 1.97015 -0.42249 93(v),31(r),34(v),83(r) 17. LP ( 3) F 2 1.91481 -0.42942 27(r),94(v),39(v),31(r) 18. LP ( 1) F 3 1.99912 -1.25708 36(v),31(r) 19. LP ( 2) F 3 1.97015 -0.42249 92(v),27(r),34(v),73(r) 20. LP ( 3) F 3 1.91481 -0.42942 31(r),94(v),38(v),27(r) 21. LP ( 1) F 4 1.99920 -1.32216 37(v) 22. LP ( 2) F 4 1.98165 -0.46412 93(v),36(v),84(r),31(r) 23. LP ( 3) F 4 1.98165 -0.46412 92(v),35(v),74(r),27(r) 32. RY*( 1)Cl 1 0.02466 0.89710 33. RY*( 2)Cl 1 0.02126 0.76139 34. RY*( 3)Cl 1 0.00500 0.66665 35. RY*( 4)Cl 1 0.00424 0.55669 36. RY*( 5)Cl 1 0.00424 0.55669 37. RY*( 6)Cl 1 0.00351 0.48878 38. RY*( 7)Cl 1 0.00335 0.59244 39. RY*( 8)Cl 1 0.00335 0.59310 40. RY*( 9)Cl 1 0.00006 1.28247 41. RY*( 10)Cl 1 0.00000 3.97490 42. RY*( 1) F 2 0.00054 1.66203 43. RY*( 2) F 2 0.00034 1.41111 44. RY*( 3) F 2 0.00018 1.44428 45. RY*( 4) F 2 0.00010 1.72509 46. RY*( 5) F 2 0.00003 1.64041 47. RY*( 6) F 2 0.00003 1.69869 48. RY*( 7) F 2 0.00003 3.21101 49. RY*( 8) F 2 0.00000 1.32310 50. RY*( 9) F 2 0.00000 1.82675 51. RY*( 10) F 2 0.00000 2.03672 52. RY*( 1) F 3 0.00054 1.66203 53. RY*( 2) F 3 0.00034 1.41111 54. RY*( 3) F 3 0.00018 1.44428 55. RY*( 4) F 3 0.00010 1.72509 56. RY*( 5) F 3 0.00003 1.64041 57. RY*( 6) F 3 0.00003 1.69869 58. RY*( 7) F 3 0.00003 3.21101 59. RY*( 8) F 3 0.00000 1.82675 60. RY*( 9) F 3 0.00000 1.32310 61. RY*( 10) F 3 0.00000 2.03672 62. RY*( 1) F 4 0.00095 1.68617 63. RY*( 2) F 4 0.00036 1.38893 64. RY*( 3) F 4 0.00036 1.38893 65. RY*( 4) F 4 0.00010 1.81962 66. RY*( 5) F 4 0.00004 1.59421 67. RY*( 6) F 4 0.00003 1.79860 68. RY*( 7) F 4 0.00004 1.59421 69. RY*( 8) F 4 0.00000 1.14672 70. RY*( 9) F 4 0.00000 1.79659 71. RY*( 10) F 4 0.00001 3.48457 92. BD*( 1)Cl 1 - F 2 0.58390 -0.31650 93(g),27(r),32(g),94(g) 33(g),72(r) 93. BD*( 1)Cl 1 - F 3 0.58390 -0.31650 92(g),31(r),32(g),94(g) 33(g),82(r) 94. BD*( 1)Cl 1 - F 4 0.50189 -0.33734 27(r),31(r),33(g),92(g) 93(g),65(g) ------------------------------- Total Lewis 41.69470 ( 95.9856%) Valence non-Lewis 1.66970 ( 3.8438%) Rydberg non-Lewis 0.07408 ( 0.1705%) ------------------------------- Total unit 1 43.43848 (100.0000%) Charge unit 1 0.56152 Molecular unit 2 (F) 12. CR ( 1) F 5 2.00000 -24.60428 27(g),92(r),35(r) 24. LP ( 1) F 5 1.99912 -1.25708 27(g),92(r),35(r),94(r) 39(r),32(r),33(r) 25. LP ( 2) F 5 1.97015 -0.42249 93(r),31(r),34(r),36(r) 38(r),94(r),53(r),83(r) 26. LP ( 3) F 5 1.91481 -0.42942 27(g),92(r),94(r),31(r) 37(r),39(r),93(r),35(r) 64(r),32(r) 27. LP ( 4) F 5 1.39549 -0.43150 31(r),92(r),94(r),32(r) 33(r),93(r),37(r),40(r) 72. RY*( 1) F 5 0.00047 1.66250 73. RY*( 2) F 5 0.00034 1.41111 74. RY*( 3) F 5 0.00018 1.43920 75. RY*( 4) F 5 0.00010 1.73647 76. RY*( 5) F 5 0.00003 3.20091 77. RY*( 6) F 5 0.00003 1.64041 78. RY*( 7) F 5 0.00003 1.69914 79. RY*( 8) F 5 0.00000 1.82675 80. RY*( 9) F 5 0.00000 1.29325 81. RY*( 10) F 5 0.00000 2.06932 ------------------------------- Total Lewis 9.27957 ( 99.9872%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00118 ( 0.0128%) ------------------------------- Total unit 2 9.28076 (100.0000%) Charge unit 2 -0.28076 Molecular unit 3 (F) 13. CR ( 1) F 6 2.00000 -24.60428 31(g),93(r),36(r) 28. LP ( 1) F 6 1.99912 -1.25708 31(g),93(r),36(r),94(r) 38(r),32(r),33(r) 29. LP ( 2) F 6 1.97015 -0.42249 92(r),27(r),34(r),35(r) 39(r),94(r),43(r),73(r) 30. LP ( 3) F 6 1.91481 -0.42942 31(g),93(r),94(r),27(r) 37(r),38(r),92(r),36(r) 63(r),32(r) 31. LP ( 4) F 6 1.39549 -0.43150 27(r),93(r),94(r),32(r) 33(r),92(r),37(r),40(r) 82. RY*( 1) F 6 0.00047 1.66250 83. RY*( 2) F 6 0.00034 1.41111 84. RY*( 3) F 6 0.00018 1.43920 85. RY*( 4) F 6 0.00010 1.73647 86. RY*( 5) F 6 0.00003 3.20091 87. RY*( 6) F 6 0.00003 1.64041 88. RY*( 7) F 6 0.00003 1.69914 89. RY*( 8) F 6 0.00000 1.82675 90. RY*( 9) F 6 0.00000 1.29325 91. RY*( 10) F 6 0.00000 2.06932 ------------------------------- Total Lewis 9.27957 ( 99.9872%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00118 ( 0.0128%) ------------------------------- Total unit 3 9.28076 (100.0000%) Charge unit 3 -0.28076 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 17 0.000000000 0.000000000 -0.049218326 2 9 0.000000000 -0.059218477 -0.003690399 3 9 0.059218477 0.000000000 -0.003690399 4 9 0.000000000 0.000000000 0.063979922 5 9 0.000000000 0.059218477 -0.003690399 6 9 -0.059218477 0.000000000 -0.003690399 ------------------------------------------------------------------- Cartesian Forces: Max 0.063979922 RMS 0.033827719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063979922 RMS 0.029547971 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 --- 0.06422 0.07076 0.09782 0.12615 0.12615 Eigenvalues --- 0.15073 0.15073 0.15073 0.15073 0.15073 Eigenvalues --- 0.18154 0.21640 RFO step: Lambda=-7.99586611D-02 EMin= 6.42250000D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.06795641 RMS(Int)= 0.00042886 Iteration 2 RMS(Cart)= 0.00045629 RMS(Int)= 0.00010460 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00010460 ClnCor: largest displacement from symmetrization is 5.46D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77945 -0.05922 0.00000 -0.13051 -0.13042 3.64903 R2 3.77945 -0.05922 0.00000 -0.13051 -0.13042 3.64903 R3 3.77945 -0.06398 0.00000 -0.14100 -0.14101 3.63845 R4 3.77945 -0.05922 0.00000 -0.13051 -0.13042 3.64903 R5 3.77945 -0.05922 0.00000 -0.13051 -0.13042 3.64903 A1 1.57080 0.00000 0.00000 0.00000 -0.00015 1.57065 A2 1.57080 -0.00349 0.00000 -0.01230 -0.01230 1.55850 A3 1.57080 0.00000 0.00000 0.00000 -0.00015 1.57065 A4 1.57080 -0.00279 0.00000 -0.01187 -0.01230 1.55850 A5 1.57080 0.00000 0.00000 0.00000 -0.00015 1.57065 A6 1.57080 -0.00349 0.00000 -0.01230 -0.01230 1.55850 A7 1.57080 -0.00558 0.00000 -0.01483 -0.01230 1.55850 A8 1.57080 0.00000 0.00000 0.00000 -0.00015 1.57065 A9 3.14159 0.00000 0.00000 0.00000 -0.00030 3.14129 A10 3.14159 0.00000 0.00000 0.00000 -0.00030 3.14129 A11 3.14159 -0.00697 0.00000 -0.02459 -0.02460 3.11699 A12 3.14159 0.00837 0.00000 0.02671 0.02460 3.16619 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 -1.57080 0.00349 0.00000 0.01230 0.01230 -1.55850 D3 1.57080 -0.00279 0.00000 -0.01187 -0.01230 1.55850 D4 -1.57080 0.00349 0.00000 0.01230 0.01230 -1.55850 Item Value Threshold Converged? Maximum Force 0.063980 0.000450 NO RMS Force 0.029548 0.000300 NO Maximum Displacement 0.148696 0.001800 NO RMS Displacement 0.067623 0.001200 NO Predicted change in Energy=-3.389733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.446972 2 9 0 0.000000 1.930839 0.423220 3 9 0 -1.930839 0.000000 0.423220 4 9 0 0.000000 0.000000 -1.478410 5 9 0 0.000000 -1.930839 0.423220 6 9 0 1.930839 0.000000 0.423220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.930985 0.000000 3 F 1.930985 2.730618 0.000000 4 F 1.925383 2.710043 2.710043 0.000000 5 F 1.930985 3.861677 2.730618 2.710043 0.000000 6 F 1.930985 2.730618 3.861677 2.710043 2.730618 6 6 F 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 17 0 0.000000 0.000000 0.293283 2 9 0 0.000000 1.930839 0.269530 3 9 0 -1.930839 0.000000 0.269530 4 9 0 0.000000 0.000000 -1.632100 5 9 0 0.000000 -1.930839 0.269530 6 9 0 1.930839 0.000000 0.269530 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5169244 2.5169244 1.7838083 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 358.0211321334 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= 6.47D-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: "H:\1styearlab\thl3318_clf5_optf_pop.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) (B2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (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) = -958.893572191 A.U. after 16 cycles NFock= 16 Conv=0.11D-08 -V/T= 2.0059 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 17 0.000000000 0.000000000 -0.047776426 2 9 0.000000000 -0.055919954 -0.004180031 3 9 0.055919954 0.000000000 -0.004180031 4 9 0.000000000 0.000000000 0.064496550 5 9 0.000000000 0.055919954 -0.004180031 6 9 -0.055919954 0.000000000 -0.004180031 ------------------------------------------------------------------- Cartesian Forces: Max 0.064496550 RMS 0.032506792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064496550 RMS 0.028443832 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= -4.00D-02 DEPred=-3.39D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0095D-01 Trust test= 1.18D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10431671 RMS(Int)= 0.03247425 Iteration 2 RMS(Cart)= 0.03096543 RMS(Int)= 0.00058301 Iteration 3 RMS(Cart)= 0.00002464 RMS(Int)= 0.00058251 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00058251 ClnCor: largest displacement from symmetrization is 1.44D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64903 -0.05586 -0.26084 0.00000 -0.26038 3.38865 R2 3.64903 -0.05586 -0.26084 0.00000 -0.26038 3.38865 R3 3.63845 -0.06450 -0.28201 0.00000 -0.28201 3.35643 R4 3.64903 -0.05586 -0.26084 0.00000 -0.26038 3.38865 R5 3.64903 -0.05586 -0.26084 0.00000 -0.26038 3.38865 A1 1.57065 -0.00006 -0.00030 0.00000 -0.00121 1.56943 A2 1.55850 -0.00444 -0.02460 0.00000 -0.02461 1.53388 A3 1.57065 -0.00013 -0.00030 0.00000 -0.00121 1.56943 A4 1.55850 -0.00355 -0.02460 0.00000 -0.02461 1.53388 A5 1.57065 -0.00011 -0.00030 0.00000 -0.00121 1.56943 A6 1.55850 -0.00444 -0.02460 0.00000 -0.02461 1.53388 A7 1.55850 -0.00710 -0.02460 0.00000 -0.02461 1.53388 A8 1.57065 -0.00018 -0.00030 0.00000 -0.00121 1.56943 A9 3.14129 -0.00017 -0.00061 0.00000 -0.00242 3.13887 A10 3.14129 -0.00019 -0.00061 0.00000 -0.00242 3.13887 A11 3.11699 -0.00888 -0.04920 0.00000 -0.04918 3.06782 A12 3.16619 0.01065 0.04920 0.00000 0.04918 3.21537 D1 -1.57080 -0.00004 0.00000 0.00000 0.00000 -1.57080 D2 -1.55850 0.00444 0.02460 0.00000 0.02459 -1.53391 D3 1.55850 -0.00355 -0.02460 0.00000 -0.02459 1.53391 D4 -1.55850 0.00444 0.02460 0.00000 0.02459 -1.53391 Item Value Threshold Converged? Maximum Force 0.064497 0.000450 NO RMS Force 0.028444 0.000300 NO Maximum Displacement 0.288358 0.001800 NO RMS Displacement 0.134595 0.001200 NO Predicted change in Energy=-7.515641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.450330 2 9 0 0.000000 1.791975 0.384153 3 9 0 -1.791975 0.000000 0.384153 4 9 0 0.000000 0.000000 -1.325818 5 9 0 0.000000 -1.791975 0.384153 6 9 0 1.791975 0.000000 0.384153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.793197 0.000000 3 F 1.793197 2.534236 0.000000 4 F 1.776148 2.476929 2.476929 0.000000 5 F 1.793197 3.583951 2.534236 2.476929 0.000000 6 F 1.793197 2.534236 3.583951 2.476929 2.534236 6 6 F 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 17 0 0.000000 0.000000 0.296253 2 9 0 0.000000 1.791975 0.230076 3 9 0 -1.791975 0.000000 0.230076 4 9 0 0.000000 0.000000 -1.479895 5 9 0 0.000000 -1.791975 0.230076 6 9 0 1.791975 0.000000 0.230076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9603866 2.9603866 2.0709804 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 386.9815768935 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= 3.58D-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: "H:\1styearlab\thl3318_clf5_optf_pop.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) (B2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (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) = -958.961422226 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0055 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 17 0.000000000 0.000000000 -0.028232642 2 9 0.000000000 -0.034313389 -0.005237976 3 9 0.034313389 0.000000000 -0.005237976 4 9 0.000000000 0.000000000 0.049184546 5 9 0.000000000 0.034313389 -0.005237976 6 9 -0.034313389 0.000000000 -0.005237976 ------------------------------------------------------------------- Cartesian Forces: Max 0.049184546 RMS 0.021128682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049184546 RMS 0.019027203 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05379 0.06769 0.09101 0.09778 0.12489 Eigenvalues --- 0.12718 0.15073 0.15073 0.15073 0.15512 Eigenvalues --- 0.18181 0.21624 RFO step: Lambda=-5.95939172D-03 EMin= 5.37919518D-02 Quartic linear search produced a step of 0.75961. Iteration 1 RMS(Cart)= 0.13113742 RMS(Int)= 0.02790545 Iteration 2 RMS(Cart)= 0.02223554 RMS(Int)= 0.00453540 Iteration 3 RMS(Cart)= 0.00006737 RMS(Int)= 0.00453495 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00453495 ClnCor: largest displacement from symmetrization is 2.18D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38865 -0.03410 -0.19779 0.00942 -0.18494 3.20371 R2 3.38865 -0.03410 -0.19779 0.00942 -0.18494 3.20371 R3 3.35643 -0.04918 -0.21422 -0.10720 -0.32144 3.03499 R4 3.38865 -0.03410 -0.19779 0.00942 -0.18494 3.20371 R5 3.38865 -0.03410 -0.19779 0.00942 -0.18494 3.20371 A1 1.56943 -0.00021 -0.00092 -0.00450 -0.01203 1.55740 A2 1.53388 -0.00550 -0.01870 -0.06084 -0.07909 1.45480 A3 1.56943 -0.00048 -0.00092 -0.00492 -0.01203 1.55740 A4 1.53388 -0.00440 -0.01870 -0.06054 -0.07909 1.45480 A5 1.56943 -0.00042 -0.00092 -0.00473 -0.01203 1.55740 A6 1.53388 -0.00551 -0.01870 -0.06084 -0.07909 1.45480 A7 1.53388 -0.00880 -0.01870 -0.07086 -0.07909 1.45480 A8 1.56943 -0.00068 -0.00092 -0.00452 -0.01203 1.55740 A9 3.13887 -0.00063 -0.00184 -0.00922 -0.02407 3.11480 A10 3.13887 -0.00069 -0.00184 -0.00942 -0.02407 3.11480 A11 3.06782 -0.01099 -0.03735 -0.12143 -0.15668 2.91114 A12 3.21537 0.01318 0.03735 0.13113 0.15668 3.37204 D1 -1.57080 -0.00016 0.00000 0.00002 0.00000 -1.57080 D2 -1.53391 0.00549 0.01868 0.06070 0.07834 -1.45557 D3 1.53391 -0.00439 -0.01868 -0.06040 -0.07834 1.45557 D4 -1.53391 0.00549 0.01868 0.06072 0.07834 -1.45557 Item Value Threshold Converged? Maximum Force 0.049185 0.000450 NO RMS Force 0.019027 0.000300 NO Maximum Displacement 0.436154 0.001800 NO RMS Displacement 0.144550 0.001200 NO Predicted change in Energy=-3.801778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.511032 2 9 0 0.000000 1.683938 0.314817 3 9 0 -1.683938 0.000000 0.314817 4 9 0 0.000000 0.000000 -1.095015 5 9 0 0.000000 -1.683938 0.314817 6 9 0 1.683938 0.000000 0.314817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.695331 0.000000 3 F 1.695331 2.381447 0.000000 4 F 1.606047 2.196195 2.196195 0.000000 5 F 1.695331 3.367875 2.381447 2.196195 0.000000 6 F 1.695331 2.381447 3.367875 2.196195 2.381447 6 6 F 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 17 0 0.000000 0.000000 0.347067 2 9 0 0.000000 1.683938 0.150852 3 9 0 -1.683938 0.000000 0.150852 4 9 0 0.000000 0.000000 -1.258980 5 9 0 0.000000 -1.683938 0.150852 6 9 0 1.683938 0.000000 0.150852 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5144747 3.5144747 2.3452445 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 416.9586261514 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: "H:\1styearlab\thl3318_clf5_optf_pop.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) (B2) (E) (E) (A1) (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) (A1) (B2) (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) = -958.979337334 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0049 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 17 0.000000000 0.000000000 -0.010174109 2 9 0.000000000 0.003800893 0.011366240 3 9 -0.003800893 0.000000000 0.011366240 4 9 0.000000000 0.000000000 -0.035290850 5 9 0.000000000 -0.003800893 0.011366240 6 9 0.003800893 0.000000000 0.011366240 ------------------------------------------------------------------- Cartesian Forces: Max 0.035290850 RMS 0.010337390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035290850 RMS 0.011563292 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.79D-02 DEPred=-3.80D-02 R= 4.71D-01 Trust test= 4.71D-01 RLast= 5.78D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06620 0.08396 0.09758 0.12145 0.12859 Eigenvalues --- 0.14742 0.15073 0.15073 0.15073 0.17789 Eigenvalues --- 0.21456 0.23561 RFO step: Lambda=-6.54909899D-03 EMin= 6.62013603D-02 Quartic linear search produced a step of -0.24137. Iteration 1 RMS(Cart)= 0.06602413 RMS(Int)= 0.00379207 Iteration 2 RMS(Cart)= 0.00361368 RMS(Int)= 0.00167003 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00167002 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00167002 ClnCor: largest displacement from symmetrization is 1.71D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20371 0.00246 0.04464 -0.08173 -0.03612 3.16759 R2 3.20371 0.00246 0.04464 -0.08173 -0.03612 3.16759 R3 3.03499 0.03529 0.07759 0.01342 0.09099 3.12598 R4 3.20371 0.00246 0.04464 -0.08173 -0.03612 3.16759 R5 3.20371 0.00246 0.04464 -0.08173 -0.03612 3.16759 A1 1.55740 0.00111 0.00290 0.00945 0.01052 1.56792 A2 1.45480 0.00927 0.01909 0.04342 0.06231 1.51711 A3 1.55740 0.00251 0.00290 0.01087 0.01052 1.56792 A4 1.45480 0.00745 0.01909 0.04315 0.06231 1.51711 A5 1.55740 0.00220 0.00290 0.01062 0.01052 1.56792 A6 1.45480 0.00938 0.01909 0.04344 0.06231 1.51711 A7 1.45480 0.01483 0.01909 0.05152 0.06231 1.51711 A8 1.55740 0.00359 0.00290 0.01080 0.01052 1.56792 A9 3.11480 0.00331 0.00581 0.02007 0.02103 3.13583 A10 3.11480 0.00363 0.00581 0.02032 0.02103 3.13583 A11 2.91114 0.01840 0.03782 0.08512 0.12323 3.03437 A12 3.37204 -0.02201 -0.03782 -0.09296 -0.12323 3.24881 D1 -1.57080 0.00082 0.00000 0.00051 0.00000 -1.57080 D2 -1.45557 -0.00904 -0.01891 -0.04245 -0.06161 -1.51719 D3 1.45557 0.00724 0.01891 0.04221 0.06161 1.51719 D4 -1.45557 -0.00903 -0.01891 -0.04248 -0.06161 -1.51719 Item Value Threshold Converged? Maximum Force 0.035291 0.000450 NO RMS Force 0.011563 0.000300 NO Maximum Displacement 0.214118 0.001800 NO RMS Displacement 0.064222 0.001200 NO Predicted change in Energy=-7.273227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.445877 2 9 0 0.000000 1.673800 0.355927 3 9 0 -1.673800 0.000000 0.355927 4 9 0 0.000000 0.000000 -1.208322 5 9 0 0.000000 -1.673800 0.355927 6 9 0 1.673800 0.000000 0.355927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.676215 0.000000 3 F 1.676215 2.367110 0.000000 4 F 1.654199 2.290956 2.290956 0.000000 5 F 1.676215 3.347599 2.367110 2.290956 0.000000 6 F 1.676215 2.367110 3.347599 2.290956 2.367110 6 6 F 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 17 0 0.000000 0.000000 0.292355 2 9 0 0.000000 1.673800 0.202405 3 9 0 -1.673800 0.000000 0.202405 4 9 0 0.000000 0.000000 -1.361844 5 9 0 0.000000 -1.673800 0.202405 6 9 0 1.673800 0.000000 0.202405 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4196117 3.4196117 2.3737403 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 415.0308118159 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= 2.24D-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: "H:\1styearlab\thl3318_clf5_optf_pop.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) 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) = -958.981667848 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0049 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 17 0.000000000 0.000000000 0.024154346 2 9 0.000000000 0.012539230 -0.006939182 3 9 -0.012539230 0.000000000 -0.006939182 4 9 0.000000000 0.000000000 0.003602382 5 9 0.000000000 -0.012539230 -0.006939182 6 9 0.012539230 0.000000000 -0.006939182 ------------------------------------------------------------------- Cartesian Forces: Max 0.024154346 RMS 0.008875521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012893536 RMS 0.007267172 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.33D-03 DEPred=-7.27D-03 R= 3.20D-01 Trust test= 3.20D-01 RLast= 2.69D-01 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06711 0.09732 0.11310 0.12425 0.12757 Eigenvalues --- 0.15073 0.15073 0.15073 0.17641 0.20205 Eigenvalues --- 0.21607 0.30414 RFO step: Lambda=-2.15705673D-03 EMin= 6.71123779D-02 Quartic linear search produced a step of -0.38368. Iteration 1 RMS(Cart)= 0.02997229 RMS(Int)= 0.00082701 Iteration 2 RMS(Cart)= 0.00062383 RMS(Int)= 0.00057902 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00057902 ClnCor: largest displacement from symmetrization is 2.41D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16759 0.01289 0.01386 0.04483 0.05914 3.22672 R2 3.16759 0.01289 0.01386 0.04483 0.05914 3.22672 R3 3.12598 -0.00360 -0.03491 0.04901 0.01409 3.14008 R4 3.16759 0.01289 0.01386 0.04483 0.05914 3.22672 R5 3.16759 0.01289 0.01386 0.04483 0.05914 3.22672 A1 1.56792 -0.00027 -0.00403 0.00108 -0.00321 1.56471 A2 1.51711 -0.00494 -0.02391 -0.00050 -0.02441 1.49270 A3 1.56792 -0.00062 -0.00403 0.00044 -0.00321 1.56471 A4 1.51711 -0.00396 -0.02391 -0.00053 -0.02441 1.49270 A5 1.56792 -0.00055 -0.00403 -0.00009 -0.00321 1.56471 A6 1.51711 -0.00495 -0.02391 -0.00042 -0.02441 1.49270 A7 1.51711 -0.00790 -0.02391 0.00058 -0.02441 1.49270 A8 1.56792 -0.00089 -0.00403 -0.00152 -0.00321 1.56471 A9 3.13583 -0.00082 -0.00807 0.00098 -0.00642 3.12942 A10 3.13583 -0.00090 -0.00807 0.00152 -0.00642 3.12942 A11 3.03437 -0.00986 -0.04728 -0.00097 -0.04850 2.98587 A12 3.24881 0.01183 0.04728 0.00003 0.04850 3.29732 D1 -1.57080 -0.00020 0.00000 -0.00113 0.00000 -1.57080 D2 -1.51719 0.00491 0.02364 0.00052 0.02425 -1.49293 D3 1.51719 -0.00393 -0.02364 -0.00053 -0.02425 1.49293 D4 -1.51719 0.00491 0.02364 0.00034 0.02425 -1.49293 Item Value Threshold Converged? Maximum Force 0.012894 0.000450 NO RMS Force 0.007267 0.000300 NO Maximum Displacement 0.056242 0.001800 NO RMS Displacement 0.030200 0.001200 NO Predicted change in Energy=-2.395581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.475639 2 9 0 0.000000 1.702304 0.342418 3 9 0 -1.702304 0.000000 0.342418 4 9 0 0.000000 0.000000 -1.186018 5 9 0 0.000000 -1.702304 0.342418 6 9 0 1.702304 0.000000 0.342418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.707509 0.000000 3 F 1.707509 2.407422 0.000000 4 F 1.661657 2.287784 2.287784 0.000000 5 F 1.707509 3.404608 2.407422 2.287784 0.000000 6 F 1.707509 2.407422 3.404608 2.287784 2.407422 6 6 F 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 17 0 0.000000 0.000000 0.318563 2 9 0 0.000000 1.702304 0.185341 3 9 0 -1.702304 0.000000 0.185341 4 9 0 0.000000 0.000000 -1.343095 5 9 0 0.000000 -1.702304 0.185341 6 9 0 1.702304 0.000000 0.185341 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3571418 3.3571418 2.2949106 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 409.7322324073 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= 2.24D-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: "H:\1styearlab\thl3318_clf5_optf_pop.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) 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) = -958.983483072 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0051 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 17 0.000000000 0.000000000 -0.006323635 2 9 0.000000000 -0.004272256 0.000457375 3 9 0.004272256 0.000000000 0.000457375 4 9 0.000000000 0.000000000 0.004494135 5 9 0.000000000 0.004272256 0.000457375 6 9 -0.004272256 0.000000000 0.000457375 ------------------------------------------------------------------- Cartesian Forces: Max 0.006323635 RMS 0.002728767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004494135 RMS 0.002117434 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.82D-03 DEPred=-2.40D-03 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.4853D-01 4.5660D-01 Trust test= 7.58D-01 RLast= 1.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06694 0.09656 0.11404 0.12323 0.12808 Eigenvalues --- 0.15073 0.15073 0.15073 0.17650 0.21562 Eigenvalues --- 0.27628 0.32241 RFO step: Lambda=-1.12404648D-04 EMin= 6.69378443D-02 Quartic linear search produced a step of -0.19930. Iteration 1 RMS(Cart)= 0.00691362 RMS(Int)= 0.00007431 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00007395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007395 ClnCor: largest displacement from symmetrization is 8.92D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22672 -0.00429 -0.01179 -0.00353 -0.01510 3.21163 R2 3.22672 -0.00429 -0.01179 -0.00353 -0.01510 3.21163 R3 3.14008 -0.00449 -0.00281 -0.01276 -0.01557 3.12450 R4 3.22672 -0.00429 -0.01179 -0.00353 -0.01510 3.21163 R5 3.22672 -0.00429 -0.01179 -0.00353 -0.01510 3.21163 A1 1.56471 0.00001 0.00064 -0.00010 0.00028 1.56499 A2 1.49270 0.00010 0.00487 -0.00305 0.00180 1.49450 A3 1.56471 0.00002 0.00064 -0.00039 0.00028 1.56499 A4 1.49270 0.00008 0.00487 -0.00305 0.00180 1.49450 A5 1.56471 0.00002 0.00064 -0.00051 0.00028 1.56499 A6 1.49270 0.00010 0.00487 -0.00304 0.00180 1.49450 A7 1.49270 0.00016 0.00487 -0.00339 0.00180 1.49450 A8 1.56471 0.00003 0.00064 -0.00095 0.00028 1.56499 A9 3.12942 0.00002 0.00128 -0.00062 0.00055 3.12997 A10 3.12942 0.00003 0.00128 -0.00049 0.00055 3.12997 A11 2.98587 0.00020 0.00967 -0.00606 0.00357 2.98944 A12 3.29732 -0.00023 -0.00967 0.00642 -0.00357 3.29374 D1 -1.57080 0.00001 0.00000 -0.00037 0.00000 -1.57080 D2 -1.49293 -0.00010 -0.00483 0.00303 -0.00179 -1.49472 D3 1.49293 0.00008 0.00483 -0.00302 0.00179 1.49472 D4 -1.49293 -0.00010 -0.00483 0.00297 -0.00179 -1.49472 Item Value Threshold Converged? Maximum Force 0.004494 0.000450 NO RMS Force 0.002117 0.000300 NO Maximum Displacement 0.014603 0.001800 NO RMS Displacement 0.006815 0.001200 NO Predicted change in Energy=-1.594635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.471889 2 9 0 0.000000 1.694577 0.342346 3 9 0 -1.694577 0.000000 0.342346 4 9 0 0.000000 0.000000 -1.181528 5 9 0 0.000000 -1.694577 0.342346 6 9 0 1.694577 0.000000 0.342346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.699521 0.000000 3 F 1.699521 2.396493 0.000000 4 F 1.653417 2.278987 2.278987 0.000000 5 F 1.699521 3.389153 2.396493 2.278987 0.000000 6 F 1.699521 2.396493 3.389153 2.278987 2.396493 6 6 F 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 17 0 0.000000 0.000000 0.315230 2 9 0 0.000000 1.694577 0.185688 3 9 0 -1.694577 0.000000 0.185688 4 9 0 0.000000 0.000000 -1.338186 5 9 0 0.000000 -1.694577 0.185688 6 9 0 1.694577 0.000000 0.185688 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3866467 3.3866467 2.3158890 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 411.5954621208 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= 2.20D-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: "H:\1styearlab\thl3318_clf5_optf_pop.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) (B2) (A1) (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) = -958.983661717 A.U. after 9 cycles NFock= 9 Conv=0.17D-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 17 0.000000000 0.000000000 0.000201302 2 9 0.000000000 -0.000331898 -0.000182593 3 9 0.000331898 0.000000000 -0.000182593 4 9 0.000000000 0.000000000 0.000529069 5 9 0.000000000 0.000331898 -0.000182593 6 9 -0.000331898 0.000000000 -0.000182593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529069 RMS 0.000222913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529069 RMS 0.000235807 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -1.79D-04 DEPred=-1.59D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 8.4853D-01 1.0406D-01 Trust test= 1.12D+00 RLast= 3.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06695 0.09663 0.11469 0.12330 0.12805 Eigenvalues --- 0.15073 0.15073 0.15073 0.17628 0.21568 Eigenvalues --- 0.25706 0.29758 RFO step: Lambda=-3.14393310D-06 EMin= 6.69529625D-02 Quartic linear search produced a step of 0.07105. Iteration 1 RMS(Cart)= 0.00111108 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000073 ClnCor: largest displacement from symmetrization is 1.52D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21163 -0.00032 -0.00107 -0.00041 -0.00147 3.21015 R2 3.21163 -0.00032 -0.00107 -0.00041 -0.00147 3.21015 R3 3.12450 -0.00053 -0.00111 0.00048 -0.00063 3.12388 R4 3.21163 -0.00032 -0.00107 -0.00041 -0.00147 3.21015 R5 3.21163 -0.00032 -0.00107 -0.00041 -0.00147 3.21015 A1 1.56499 -0.00001 0.00002 -0.00016 -0.00015 1.56484 A2 1.49450 -0.00017 0.00013 -0.00108 -0.00095 1.49355 A3 1.56499 -0.00003 0.00002 -0.00016 -0.00015 1.56484 A4 1.49450 -0.00013 0.00013 -0.00108 -0.00095 1.49355 A5 1.56499 -0.00003 0.00002 -0.00016 -0.00015 1.56484 A6 1.49450 -0.00017 0.00013 -0.00108 -0.00095 1.49355 A7 1.49450 -0.00026 0.00013 -0.00108 -0.00095 1.49355 A8 1.56499 -0.00004 0.00002 -0.00017 -0.00015 1.56484 A9 3.12997 -0.00004 0.00004 -0.00032 -0.00029 3.12968 A10 3.12997 -0.00004 0.00004 -0.00032 -0.00029 3.12968 A11 2.98944 -0.00033 0.00025 -0.00214 -0.00189 2.98756 A12 3.29374 0.00040 -0.00025 0.00214 0.00189 3.29563 D1 -1.57080 -0.00001 0.00000 -0.00001 0.00000 -1.57080 D2 -1.49472 0.00016 -0.00013 0.00107 0.00094 -1.49378 D3 1.49472 -0.00013 0.00013 -0.00107 -0.00094 1.49378 D4 -1.49472 0.00016 -0.00013 0.00107 0.00094 -1.49378 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.002477 0.001800 NO RMS Displacement 0.001110 0.001200 YES Predicted change in Energy=-2.388422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.472867 2 9 0 0.000000 1.693675 0.341773 3 9 0 -1.693675 0.000000 0.341773 4 9 0 0.000000 0.000000 -1.180217 5 9 0 0.000000 -1.693675 0.341773 6 9 0 1.693675 0.000000 0.341773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.698741 0.000000 3 F 1.698741 2.395218 0.000000 4 F 1.653084 2.277057 2.277057 0.000000 5 F 1.698741 3.387349 2.395218 2.277057 0.000000 6 F 1.698741 2.395218 3.387349 2.277057 2.395218 6 6 F 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 17 0 0.000000 0.000000 0.316083 2 9 0 0.000000 1.693675 0.184989 3 9 0 -1.693675 0.000000 0.184989 4 9 0 0.000000 0.000000 -1.337001 5 9 0 0.000000 -1.693675 0.184989 6 9 0 1.693675 0.000000 0.184989 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3906733 3.3906733 2.3183562 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 411.8081729467 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: "H:\1styearlab\thl3318_clf5_optf_pop.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) = -958.983664042 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 17 0.000000000 0.000000000 -0.000076961 2 9 0.000000000 0.000019201 0.000000618 3 9 -0.000019201 0.000000000 0.000000618 4 9 0.000000000 0.000000000 0.000074491 5 9 0.000000000 -0.000019201 0.000000618 6 9 0.000019201 0.000000000 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076961 RMS 0.000026820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074491 RMS 0.000018332 Search for a local minimum. Step number 8 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 3 4 5 6 7 8 DE= -2.33D-06 DEPred=-2.39D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-03 DXNew= 8.4853D-01 1.4308D-02 Trust test= 9.74D-01 RLast= 4.77D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06696 0.09667 0.12215 0.12333 0.12815 Eigenvalues --- 0.15073 0.15073 0.15073 0.17685 0.21565 Eigenvalues --- 0.26320 0.27934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.72977081D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98105 0.01895 Iteration 1 RMS(Cart)= 0.00008958 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.06D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21015 0.00002 0.00003 0.00008 0.00011 3.21026 R2 3.21015 0.00002 0.00003 0.00008 0.00011 3.21026 R3 3.12388 -0.00007 0.00001 -0.00047 -0.00045 3.12342 R4 3.21015 0.00002 0.00003 0.00008 0.00011 3.21026 R5 3.21015 0.00002 0.00003 0.00008 0.00011 3.21026 A1 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A2 1.49355 0.00000 0.00002 0.00004 0.00006 1.49360 A3 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A4 1.49355 0.00000 0.00002 0.00004 0.00006 1.49360 A5 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A6 1.49355 0.00000 0.00002 0.00004 0.00006 1.49360 A7 1.49355 0.00000 0.00002 0.00004 0.00006 1.49360 A8 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A9 3.12968 0.00000 0.00001 0.00001 0.00002 3.12970 A10 3.12968 0.00000 0.00001 0.00001 0.00002 3.12970 A11 2.98756 0.00000 0.00004 0.00007 0.00011 2.98766 A12 3.29563 0.00000 -0.00004 -0.00007 -0.00011 3.29552 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 -1.49378 0.00000 -0.00002 -0.00004 -0.00005 -1.49383 D3 1.49378 0.00000 0.00002 0.00004 0.00005 1.49383 D4 -1.49378 0.00000 -0.00002 -0.00004 -0.00005 -1.49383 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000265 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-2.185291D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6987 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6987 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6531 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.6987 -DE/DX = 0.0 ! ! R5 R(1,6) 1.6987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.6588 -DE/DX = 0.0 ! ! A2 A(2,1,4) 85.574 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.6588 -DE/DX = 0.0 ! ! A4 A(3,1,4) 85.574 -DE/DX = 0.0 ! ! A5 A(3,1,5) 89.6588 -DE/DX = 0.0 ! ! A6 A(4,1,5) 85.574 -DE/DX = 0.0 ! ! A7 A(4,1,6) 85.574 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.6588 -DE/DX = 0.0 ! ! A9 L(2,1,5,3,-1) 179.3176 -DE/DX = 0.0 ! ! A10 L(3,1,6,2,-1) 179.3176 -DE/DX = 0.0 ! ! A11 L(2,1,5,3,-2) 171.1743 -DE/DX = 0.0 ! ! A12 L(3,1,6,2,-2) 188.8257 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) -85.5872 -DE/DX = 0.0 ! ! D3 D(3,1,5,4) 85.5872 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) -85.5872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.472867 2 9 0 0.000000 1.693675 0.341773 3 9 0 -1.693675 0.000000 0.341773 4 9 0 0.000000 0.000000 -1.180217 5 9 0 0.000000 -1.693675 0.341773 6 9 0 1.693675 0.000000 0.341773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.698741 0.000000 3 F 1.698741 2.395218 0.000000 4 F 1.653084 2.277057 2.277057 0.000000 5 F 1.698741 3.387349 2.395218 2.277057 0.000000 6 F 1.698741 2.395218 3.387349 2.277057 2.395218 6 6 F 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 17 0 0.000000 0.000000 0.316083 2 9 0 0.000000 1.693675 0.184989 3 9 0 -1.693675 0.000000 0.184989 4 9 0 0.000000 0.000000 -1.337001 5 9 0 0.000000 -1.693675 0.184989 6 9 0 1.693675 0.000000 0.184989 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3906733 3.3906733 2.3183562 ********************************************************************** 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 -24.79133 -24.74126 -24.74126 -24.74125 Alpha occ. eigenvalues -- -24.74125 -9.82808 -7.59109 -7.59109 -7.58390 Alpha occ. eigenvalues -- -1.35489 -1.22819 -1.22418 -1.22418 -1.18773 Alpha occ. eigenvalues -- -0.93081 -0.65791 -0.65791 -0.65258 -0.50617 Alpha occ. eigenvalues -- -0.50617 -0.49494 -0.47912 -0.45593 -0.43561 Alpha occ. eigenvalues -- -0.43561 -0.43439 -0.42493 -0.42493 -0.40587 Alpha occ. eigenvalues -- -0.37278 Alpha virt. eigenvalues -- -0.16325 -0.08657 -0.08657 0.30513 0.36995 Alpha virt. eigenvalues -- 0.36995 0.44820 0.49981 0.55211 0.55211 Alpha virt. eigenvalues -- 0.74771 0.75436 1.02867 1.04957 1.09063 Alpha virt. eigenvalues -- 1.09063 1.09106 1.12114 1.12327 1.12327 Alpha virt. eigenvalues -- 1.17109 1.24790 1.24790 1.27849 1.36304 Alpha virt. eigenvalues -- 1.40037 1.40037 1.44672 1.46925 1.70952 Alpha virt. eigenvalues -- 1.71553 1.71553 1.73277 1.79426 1.79426 Alpha virt. eigenvalues -- 1.81386 1.82011 1.82522 1.84393 1.84393 Alpha virt. eigenvalues -- 1.87750 1.88936 1.88936 1.93284 1.93573 Alpha virt. eigenvalues -- 1.95419 1.95496 1.95833 1.95833 2.04461 Alpha virt. eigenvalues -- 2.07049 2.07049 2.24816 2.24816 2.57198 Alpha virt. eigenvalues -- 2.70787 2.88170 3.79148 3.83207 4.32104 Alpha virt. eigenvalues -- 4.32104 4.38076 6.41137 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.96240 -24.79133 -24.74126 -24.74126 -24.74125 1 1 Cl 1S 0.99603 -0.00001 -0.00002 0.00000 0.00000 2 2S 0.01521 0.00001 -0.00001 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00012 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00012 0.00011 0.00003 0.00000 0.00000 6 3S -0.02052 -0.00060 -0.00149 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00022 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00002 -0.00022 -0.00007 0.00000 0.00000 10 4S -0.00020 -0.00040 0.00028 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00140 12 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0.00000 0.00000 0.00000 0.00000 -0.00002 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 92 4XY 0.00000 0.00001 0.00000 0.00000 -0.00004 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.42880 72 3PY 0.00000 0.32048 73 3PZ 0.00000 0.00000 0.43414 74 4XX 0.00000 0.00000 0.00000 0.00073 75 4YY 0.00000 0.00000 0.00000 0.00001 0.00424 76 4ZZ 0.00000 0.00000 0.00000 0.00020 0.00003 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00008 0.00000 0.00000 0.00000 0.00000 82 2PX -0.00030 -0.00013 0.00000 0.00000 0.00000 83 2PY -0.00015 -0.00045 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 85 3S -0.00212 0.00132 0.00000 -0.00002 -0.00004 86 3PX -0.00298 -0.00033 0.00000 -0.00001 -0.00016 87 3PY 0.00034 -0.00298 0.00000 0.00022 -0.00010 88 3PZ 0.00000 0.00000 -0.00040 0.00000 0.00000 89 4XX -0.00010 -0.00016 0.00000 0.00000 0.00000 90 4YY 0.00022 -0.00001 0.00000 0.00000 0.00000 91 4ZZ 0.00001 -0.00004 0.00000 0.00000 0.00000 92 4XY 0.00022 0.00004 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00078 77 4XY 0.00000 0.00143 78 4XZ 0.00000 0.00000 0.00004 79 4YZ 0.00000 0.00000 0.00000 0.00136 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.08795 81 2S 0.00000 0.00000 0.00000 0.00000 -0.05261 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00001 -0.00004 0.00000 0.00000 -0.04171 86 3PX -0.00004 0.00004 0.00000 0.00000 0.00000 87 3PY 0.00001 0.00022 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00002 -0.00001 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00058 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00040 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00040 92 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.55899 82 2PX 0.00000 0.62526 83 2PY 0.00000 0.00000 0.87705 84 2PZ 0.00000 0.00000 0.00000 0.87412 85 3S 0.45452 0.00000 0.00000 0.00000 0.67615 86 3PX 0.00000 0.22208 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.30564 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.30734 0.00000 89 4XX 0.00863 0.00000 0.00000 0.00000 0.01167 90 4YY 0.00122 0.00000 0.00000 0.00000 -0.00062 91 4ZZ 0.00138 0.00000 0.00000 0.00000 -0.00047 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PX 0.32048 87 3PY 0.00000 0.42880 88 3PZ 0.00000 0.00000 0.43414 89 4XX 0.00000 0.00000 0.00000 0.00424 90 4YY 0.00000 0.00000 0.00000 0.00001 0.00073 91 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00020 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 4ZZ 0.00078 92 4XY 0.00000 0.00143 93 4XZ 0.00000 0.00000 0.00136 94 4YZ 0.00000 0.00000 0.00000 0.00004 Gross orbital populations: 1 1 1 Cl 1S 1.99874 2 2S 1.99117 3 2PX 1.98833 4 2PY 1.98833 5 2PZ 1.99018 6 3S 1.70749 7 3PX 0.87458 8 3PY 0.87458 9 3PZ 1.05240 10 4S 0.17845 11 4PX 0.08358 12 4PY 0.08358 13 4PZ 0.22002 14 5XX 0.05754 15 5YY 0.05754 16 5ZZ 0.05789 17 5XY 0.04561 18 5XZ 0.03692 19 5YZ 0.03692 20 2 F 1S 1.99336 21 2S 0.95817 22 2PX 1.18911 23 2PY 0.87846 24 2PZ 1.18611 25 3S 1.00945 26 3PX 0.75263 27 3PY 0.58169 28 3PZ 0.75220 29 4XX 0.00302 30 4YY 0.03572 31 4ZZ 0.00330 32 4XY 0.00345 33 4XZ 0.00014 34 4YZ 0.00332 35 3 F 1S 1.99336 36 2S 0.95817 37 2PX 0.87846 38 2PY 1.18911 39 2PZ 1.18611 40 3S 1.00945 41 3PX 0.58169 42 3PY 0.75263 43 3PZ 0.75220 44 4XX 0.03572 45 4YY 0.00302 46 4ZZ 0.00330 47 4XY 0.00345 48 4XZ 0.00332 49 4YZ 0.00014 50 4 F 1S 1.99344 51 2S 0.96913 52 2PX 1.21975 53 2PY 1.21975 54 2PZ 0.80348 55 3S 1.00467 56 3PX 0.74237 57 3PY 0.74237 58 3PZ 0.52498 59 4XX 0.00340 60 4YY 0.00340 61 4ZZ 0.04001 62 4XY 0.00030 63 4XZ 0.00428 64 4YZ 0.00428 65 5 F 1S 1.99336 66 2S 0.95817 67 2PX 1.18911 68 2PY 0.87846 69 2PZ 1.18611 70 3S 1.00945 71 3PX 0.75263 72 3PY 0.58169 73 3PZ 0.75220 74 4XX 0.00302 75 4YY 0.03572 76 4ZZ 0.00330 77 4XY 0.00345 78 4XZ 0.00014 79 4YZ 0.00332 80 6 F 1S 1.99336 81 2S 0.95817 82 2PX 0.87846 83 2PY 1.18911 84 2PZ 1.18611 85 3S 1.00945 86 3PX 0.58169 87 3PY 0.75263 88 3PZ 0.75220 89 4XX 0.03572 90 4YY 0.00302 91 4ZZ 0.00330 92 4XY 0.00345 93 4XZ 0.00332 94 4YZ 0.00014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 14.946012 0.067293 0.067293 0.108674 0.067293 0.067293 2 F 0.067293 9.323366 -0.009219 -0.023145 0.001062 -0.009219 3 F 0.067293 -0.009219 9.323366 -0.023145 -0.009219 0.001062 4 F 0.108674 -0.023145 -0.023145 9.259506 -0.023145 -0.023145 5 F 0.067293 0.001062 -0.009219 -0.023145 9.323366 -0.009219 6 F 0.067293 -0.009219 0.001062 -0.023145 -0.009219 9.323366 Mulliken charges: 1 1 Cl 1.676143 2 F -0.350136 3 F -0.350136 4 F -0.275598 5 F -0.350136 6 F -0.350136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.676143 2 F -0.350136 3 F -0.350136 4 F -0.275598 5 F -0.350136 6 F -0.350136 Electronic spatial extent (au): = 519.9312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8353 Tot= 0.8353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8516 YY= -38.8516 ZZ= -34.2585 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5310 YY= -1.5310 ZZ= 3.0620 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1210 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5827 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5827 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.1871 YYYY= -190.1871 ZZZZ= -78.3714 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.9967 XXZZ= -44.7785 YYZZ= -44.7785 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.118081729467D+02 E-N=-3.103758974669D+03 KE= 9.542029366361D+02 Symmetry A1 KE= 6.444750849519D+02 Symmetry A2 KE= 1.273665181119D+01 Symmetry B1 KE= 1.484955999365D+02 Symmetry B2 KE= 1.484955999365D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.962402 136.913406 2 (A1)--O -24.791328 37.083978 3 (A1)--O -24.741257 37.087461 4 (B2)--O -24.741256 37.084372 5 (E)--O -24.741254 37.081529 6 (E)--O -24.741254 37.081529 7 (A1)--O -9.828077 21.595211 8 (E)--O -7.591095 20.556795 9 (E)--O -7.591095 20.556795 10 (A1)--O -7.583904 20.567520 11 (A1)--O -1.354891 3.196979 12 (A1)--O -1.228186 3.907842 13 (E)--O -1.224183 3.713552 14 (E)--O -1.224183 3.713552 15 (B2)--O -1.187732 4.019258 16 (A1)--O -0.930812 4.303153 17 (E)--O -0.657908 3.093422 18 (E)--O -0.657908 3.093422 19 (A1)--O -0.652578 2.965291 20 (E)--O -0.506169 3.007489 21 (E)--O -0.506169 3.007489 22 (B1)--O -0.494938 2.823172 23 (B2)--O -0.479117 3.234473 24 (A1)--O -0.455930 3.212623 25 (E)--O -0.435605 3.302283 26 (E)--O -0.435605 3.302283 27 (B2)--O -0.434387 3.314152 28 (E)--O -0.424930 3.492730 29 (E)--O -0.424930 3.492730 30 (A2)--O -0.405866 3.545154 31 (A1)--O -0.372776 3.751822 32 (A1)--V -0.163246 4.556087 33 (E)--V -0.086571 4.688750 34 (E)--V -0.086571 4.688750 35 (A1)--V 0.305129 2.393147 36 (E)--V 0.369948 2.154041 37 (E)--V 0.369948 2.154041 38 (A1)--V 0.448199 2.227191 39 (B1)--V 0.499808 3.058757 40 (E)--V 0.552110 3.029038 41 (E)--V 0.552110 3.029038 42 (A1)--V 0.747714 3.295387 43 (B2)--V 0.754361 3.492008 44 (B2)--V 1.028670 3.183537 45 (A1)--V 1.049574 3.431053 46 (E)--V 1.090626 4.206287 47 (E)--V 1.090626 4.206287 48 (B1)--V 1.091060 4.189228 49 (A1)--V 1.121143 4.338350 50 (E)--V 1.123273 4.014901 51 (E)--V 1.123273 4.014901 52 (B2)--V 1.171089 4.510221 53 (E)--V 1.247903 4.385552 54 (E)--V 1.247903 4.385552 55 (A1)--V 1.278488 4.151293 56 (A2)--V 1.363039 4.482874 57 (E)--V 1.400368 4.208021 58 (E)--V 1.400368 4.208021 59 (B2)--V 1.446724 3.399169 60 (A1)--V 1.469249 3.341450 61 (B2)--V 1.709521 2.828529 62 (E)--V 1.715526 2.792619 63 (E)--V 1.715526 2.792619 64 (B1)--V 1.732766 2.754142 65 (E)--V 1.794263 2.997914 66 (E)--V 1.794263 2.997914 67 (A1)--V 1.813857 2.923019 68 (B1)--V 1.820108 2.842671 69 (A2)--V 1.825224 2.826756 70 (E)--V 1.843931 3.219269 71 (E)--V 1.843931 3.219269 72 (B2)--V 1.877496 3.095163 73 (E)--V 1.889360 3.280092 74 (E)--V 1.889360 3.280092 75 (A2)--V 1.932843 3.309891 76 (B1)--V 1.935732 3.211377 77 (B2)--V 1.954194 3.196421 78 (A1)--V 1.954957 3.673603 79 (E)--V 1.958326 3.219491 80 (E)--V 1.958326 3.219491 81 (A1)--V 2.044608 4.919954 82 (E)--V 2.070487 3.694743 83 (E)--V 2.070487 3.694743 84 (E)--V 2.248160 5.331225 85 (E)--V 2.248160 5.331225 86 (A1)--V 2.571977 5.507309 87 (B2)--V 2.707874 5.214578 88 (A1)--V 2.881702 6.826907 89 (B2)--V 3.791481 10.850711 90 (A1)--V 3.832068 10.841679 91 (E)--V 4.321037 12.507185 92 (E)--V 4.321037 12.507185 93 (A1)--V 4.380757 13.800931 94 (A1)--V 6.411369 16.814385 Total kinetic energy from orbitals= 9.542029366361D+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: cl5 optimization 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 Cl 1 S Cor( 1S) 2.00000 -101.19729 2 Cl 1 S Cor( 2S) 1.99995 -10.50793 3 Cl 1 S Val( 3S) 1.81012 -0.99264 4 Cl 1 S Ryd( 4S) 0.01213 1.08446 5 Cl 1 S Ryd( 5S) 0.00001 4.14092 6 Cl 1 px Cor( 2p) 1.99998 -7.58695 7 Cl 1 px Val( 3p) 0.90815 -0.42673 8 Cl 1 px Ryd( 4p) 0.00836 0.51222 9 Cl 1 py Cor( 2p) 1.99998 -7.58695 10 Cl 1 py Val( 3p) 0.90815 -0.42673 11 Cl 1 py Ryd( 4p) 0.00836 0.51222 12 Cl 1 pz Cor( 2p) 1.99998 -7.58110 13 Cl 1 pz Val( 3p) 1.21738 -0.46689 14 Cl 1 pz Ryd( 4p) 0.01218 0.40672 15 Cl 1 dxy Ryd( 3d) 0.01842 0.64206 16 Cl 1 dxz Ryd( 3d) 0.01497 0.64826 17 Cl 1 dyz Ryd( 3d) 0.01497 0.64826 18 Cl 1 dx2y2 Ryd( 3d) 0.03542 0.83346 19 Cl 1 dz2 Ryd( 3d) 0.03302 0.81133 20 F 2 S Cor( 1S) 1.99999 -24.56886 21 F 2 S Val( 2S) 1.95549 -1.30872 22 F 2 S Ryd( 3S) 0.00079 1.35283 23 F 2 S Ryd( 4S) 0.00020 3.49678 24 F 2 px Val( 2p) 1.96165 -0.43813 25 F 2 px Ryd( 3p) 0.00049 1.29187 26 F 2 py Val( 2p) 1.53155 -0.44222 27 F 2 py Ryd( 3p) 0.00041 2.51284 28 F 2 pz Val( 2p) 1.95957 -0.43902 29 F 2 pz Ryd( 3p) 0.00019 1.32015 30 F 2 dxy Ryd( 3d) 0.00162 1.85518 31 F 2 dxz Ryd( 3d) 0.00004 1.80646 32 F 2 dyz Ryd( 3d) 0.00154 1.86698 33 F 2 dx2y2 Ryd( 3d) 0.00178 2.08507 34 F 2 dz2 Ryd( 3d) 0.00065 1.92592 35 F 3 S Cor( 1S) 1.99999 -24.56886 36 F 3 S Val( 2S) 1.95549 -1.30872 37 F 3 S Ryd( 3S) 0.00079 1.35283 38 F 3 S Ryd( 4S) 0.00020 3.49678 39 F 3 px Val( 2p) 1.53155 -0.44222 40 F 3 px Ryd( 3p) 0.00041 2.51284 41 F 3 py Val( 2p) 1.96165 -0.43813 42 F 3 py Ryd( 3p) 0.00049 1.29187 43 F 3 pz Val( 2p) 1.95957 -0.43902 44 F 3 pz Ryd( 3p) 0.00019 1.32015 45 F 3 dxy Ryd( 3d) 0.00162 1.85518 46 F 3 dxz Ryd( 3d) 0.00154 1.86698 47 F 3 dyz Ryd( 3d) 0.00004 1.80646 48 F 3 dx2y2 Ryd( 3d) 0.00178 2.08507 49 F 3 dz2 Ryd( 3d) 0.00065 1.92592 50 F 4 S Cor( 1S) 1.99998 -24.61481 51 F 4 S Val( 2S) 1.95712 -1.35413 52 F 4 S Ryd( 3S) 0.00422 1.25057 53 F 4 S Ryd( 4S) 0.00008 3.47559 54 F 4 px Val( 2p) 1.97222 -0.48018 55 F 4 px Ryd( 3p) 0.00063 1.26481 56 F 4 py Val( 2p) 1.97222 -0.48018 57 F 4 py Ryd( 3p) 0.00063 1.26481 58 F 4 pz Val( 2p) 1.42056 -0.48283 59 F 4 pz Ryd( 3p) 0.00025 3.01475 60 F 4 dxy Ryd( 3d) 0.00007 1.77225 61 F 4 dxz Ryd( 3d) 0.00193 1.83494 62 F 4 dyz Ryd( 3d) 0.00193 1.83494 63 F 4 dx2y2 Ryd( 3d) 0.00008 1.84117 64 F 4 dz2 Ryd( 3d) 0.00274 2.18231 65 F 5 S Cor( 1S) 1.99999 -24.56886 66 F 5 S Val( 2S) 1.95549 -1.30872 67 F 5 S Ryd( 3S) 0.00079 1.35283 68 F 5 S Ryd( 4S) 0.00020 3.49678 69 F 5 px Val( 2p) 1.96165 -0.43813 70 F 5 px Ryd( 3p) 0.00049 1.29187 71 F 5 py Val( 2p) 1.53155 -0.44222 72 F 5 py Ryd( 3p) 0.00041 2.51284 73 F 5 pz Val( 2p) 1.95957 -0.43902 74 F 5 pz Ryd( 3p) 0.00019 1.32015 75 F 5 dxy Ryd( 3d) 0.00162 1.85518 76 F 5 dxz Ryd( 3d) 0.00004 1.80646 77 F 5 dyz Ryd( 3d) 0.00154 1.86698 78 F 5 dx2y2 Ryd( 3d) 0.00178 2.08507 79 F 5 dz2 Ryd( 3d) 0.00065 1.92592 80 F 6 S Cor( 1S) 1.99999 -24.56886 81 F 6 S Val( 2S) 1.95549 -1.30872 82 F 6 S Ryd( 3S) 0.00079 1.35283 83 F 6 S Ryd( 4S) 0.00020 3.49678 84 F 6 px Val( 2p) 1.53155 -0.44222 85 F 6 px Ryd( 3p) 0.00041 2.51284 86 F 6 py Val( 2p) 1.96165 -0.43813 87 F 6 py Ryd( 3p) 0.00049 1.29187 88 F 6 pz Val( 2p) 1.95957 -0.43902 89 F 6 pz Ryd( 3p) 0.00019 1.32015 90 F 6 dxy Ryd( 3d) 0.00162 1.85518 91 F 6 dxz Ryd( 3d) 0.00154 1.86698 92 F 6 dyz Ryd( 3d) 0.00004 1.80646 93 F 6 dx2y2 Ryd( 3d) 0.00178 2.08507 94 F 6 dz2 Ryd( 3d) 0.00065 1.92592 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.99847 9.99988 4.84380 0.15785 15.00153 F 2 -0.41595 1.99999 7.40826 0.00770 9.41595 F 3 -0.41595 1.99999 7.40826 0.00770 9.41595 F 4 -0.33467 1.99998 7.32212 0.01257 9.33467 F 5 -0.41595 1.99999 7.40826 0.00770 9.41595 F 6 -0.41595 1.99999 7.40826 0.00770 9.41595 ======================================================================= * Total * 0.00000 19.99980 41.79896 0.20123 62.00000 Natural Population -------------------------------------------------------- Core 19.99980 ( 99.9990% of 20) Valence 41.79896 ( 99.5213% of 42) Natural Minimal Basis 61.79877 ( 99.6754% of 62) Natural Rydberg Basis 0.20123 ( 0.3246% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.81)3p( 3.03)4S( 0.01)3d( 0.12)4p( 0.03) F 2 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.37)3d( 0.01) F 5 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 6 [core]2S( 1.96)2p( 5.45)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 60.80336 1.19664 10 5 0 16 5 5 0.12 2(2) 1.90 60.80336 1.19664 10 5 0 16 5 5 0.12 3(1) 1.80 60.80336 1.19664 10 5 0 16 1 5 0.12 4(2) 1.80 60.80336 1.19664 10 5 0 16 1 5 0.12 5(1) 1.70 60.80336 1.19664 10 5 0 16 0 5 0.12 6(2) 1.70 60.80336 1.19664 10 5 0 16 0 5 0.12 7(1) 1.60 60.80336 1.19664 10 5 0 16 0 5 0.12 8(2) 1.60 60.80336 1.19664 10 5 0 16 0 5 0.12 9(1) 1.50 60.80336 1.19664 10 5 0 16 0 5 0.12 10(2) 1.50 60.80336 1.19664 10 5 0 16 0 5 0.12 11(1) 1.90 60.80336 1.19664 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 60.80336 ( 98.070% of 62) ----------------------------------------------------- Valence non-Lewis 1.11225 ( 1.794% of 62) Rydberg non-Lewis 0.08439 ( 0.136% of 62) ================== ============================ Total non-Lewis 1.19664 ( 1.930% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.84598) BD ( 1)Cl 1 - F 2 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 -0.1510 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 0.3418 ( 78.29%) 0.8848* F 2 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0200 -0.0016 0.0000 0.0000 0.0008 0.0337 0.0204 2. (1.84598) BD ( 1)Cl 1 - F 3 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 0.1510 -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 -0.3418 ( 78.29%) 0.8848* F 3 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0200 0.0016 0.0000 0.0008 0.0000 0.0337 -0.0204 3. (1.79545) BD ( 1)Cl 1 - F 4 ( 26.21%) 0.5120*Cl 1 s( 11.01%)p 5.09( 56.10%)d 2.99( 32.88%) 0.0000 0.0000 0.3206 0.0857 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7090 0.2416 0.0000 0.0000 0.0000 0.0000 0.5734 ( 73.79%) 0.8590* F 4 s( 6.56%)p14.22( 93.25%)d 0.03( 0.19%) 0.0000 0.2559 -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 4. (1.84598) BD ( 1)Cl 1 - F 5 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 0.1510 -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 -0.3418 ( 78.29%) 0.8848* F 5 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0200 0.0016 0.0000 0.0000 0.0008 -0.0337 -0.0204 5. (1.84598) BD ( 1)Cl 1 - F 6 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 -0.1510 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 0.3418 ( 78.29%) 0.8848* F 6 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0200 -0.0016 0.0000 0.0008 0.0000 -0.0337 0.0204 6. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99995) CR ( 2)Cl 1 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 8. (1.99998) CR ( 3)Cl 1 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 9. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (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 13. (1.99998) 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 14. (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 15. (1.99999) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99828) LP ( 1)Cl 1 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 0.0318 0.0000 0.0000 0.0000 0.0000 0.0249 17. (1.99792) LP ( 1) F 2 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 0.2706 -0.0016 -0.2349 0.0007 0.0000 0.0000 0.0060 -0.0007 -0.0006 18. (1.96310) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0022 0.0000 0.0000 0.0000 19. (1.95906) LP ( 3) F 2 s( 4.84%)p19.66( 95.09%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0000 0.0000 0.0850 0.0027 0.9714 -0.0024 0.0000 0.0000 -0.0260 0.0012 0.0032 20. (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 -0.2706 0.0016 0.0000 0.0000 -0.2349 0.0007 0.0000 -0.0060 0.0000 0.0007 -0.0006 21. (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 22. (1.95906) LP ( 3) F 3 s( 4.84%)p19.66( 95.09%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 -0.0850 -0.0027 0.0000 0.0000 0.9714 -0.0024 0.0000 0.0260 0.0000 -0.0012 0.0032 23. (1.99773) LP ( 1) F 4 s( 93.43%)p 0.07( 6.57%)d 0.00( 0.00%) 0.0000 0.9666 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.2563 0.0005 0.0000 0.0000 0.0000 0.0000 0.0020 24. (1.97395) LP ( 2) F 4 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 25. (1.97395) LP ( 3) F 4 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 26. (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 0.0000 0.0000 -0.2706 0.0016 -0.2349 0.0007 0.0000 0.0000 -0.0060 -0.0007 -0.0006 27. (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 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0268 0.0022 0.0000 0.0000 0.0000 28. (1.95906) LP ( 3) F 5 s( 4.84%)p19.66( 95.09%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0000 0.0000 -0.0850 -0.0027 0.9714 -0.0024 0.0000 0.0000 0.0260 0.0012 0.0032 29. (1.99792) LP ( 1) F 6 s( 87.16%)p 0.15( 12.84%)d 0.00( 0.00%) 0.0000 0.9336 -0.0021 -0.0006 0.2706 -0.0016 0.0000 0.0000 -0.2349 0.0007 0.0000 0.0060 0.0000 0.0007 -0.0006 30. (1.96310) LP ( 2) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 -0.0268 0.0000 0.0022 0.0000 0.0000 31. (1.95906) LP ( 3) F 6 s( 4.84%)p19.66( 95.09%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0850 0.0027 0.0000 0.0000 0.9714 -0.0024 0.0000 -0.0260 0.0000 -0.0012 0.0032 32. (0.01842) RY*( 1)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 33. (0.01492) RY*( 2)Cl 1 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9326 0.0000 0.0000 0.0000 34. (0.01492) RY*( 3)Cl 1 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.9326 0.0000 0.0000 35. (0.00725) RY*( 4)Cl 1 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9331 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3590 0.0000 0.0000 36. (0.00725) RY*( 5)Cl 1 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3590 0.0000 0.0000 0.0000 37. (0.00595) RY*( 6)Cl 1 s( 26.70%)p 2.58( 68.80%)d 0.17( 4.50%) 0.0000 0.0000 0.0285 0.5156 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.8287 0.0000 0.0000 0.0000 0.0000 0.2122 38. (0.00037) RY*( 7)Cl 1 s( 67.10%)p 0.26( 17.30%)d 0.23( 15.60%) 0.0000 0.0000 0.0143 0.8094 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0760 0.4089 0.0000 0.0000 0.0000 0.0000 -0.3949 39. (0.00000) RY*( 8)Cl 1 s( 99.62%)p 0.00( 0.14%)d 0.00( 0.24%) 40. (0.00068) RY*( 1) F 2 s( 84.07%)p 0.11( 9.13%)d 0.08( 6.80%) 0.0000 0.0039 0.8804 -0.2559 0.0000 0.0000 -0.0049 0.3010 -0.0020 0.0255 0.0000 0.0000 -0.0636 0.2118 0.1384 41. (0.00064) RY*( 2) F 2 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 -0.5463 -0.0338 0.0000 0.0000 0.0000 42. (0.00047) RY*( 3) F 2 s( 32.18%)p 1.26( 40.55%)d 0.85( 27.27%) 0.0000 0.0005 0.3234 0.4661 0.0000 0.0000 0.0015 -0.6340 0.0146 -0.0574 0.0000 0.0000 0.4590 0.2477 0.0261 43. (0.00021) RY*( 4) F 2 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0624 0.1647 0.0000 0.0000 0.0056 -0.1389 -0.0053 0.8783 0.0000 0.0000 -0.3296 0.0935 -0.2466 44. (0.00008) RY*( 5) F 2 s( 27.77%)p 0.02( 0.66%)d 2.58( 71.57%) 45. (0.00005) RY*( 6) F 2 s( 0.00%)p 1.00( 15.83%)d 5.32( 84.17%) 46. (0.00003) RY*( 7) F 2 s( 12.98%)p 0.46( 6.01%)d 6.24( 81.01%) 47. (0.00002) RY*( 8) F 2 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 48. (0.00000) RY*( 9) F 2 s( 35.87%)p 1.32( 47.47%)d 0.46( 16.65%) 49. (0.00001) RY*(10) F 2 s( 4.03%)p 4.30( 17.33%)d19.49( 78.63%) 50. (0.00068) RY*( 1) F 3 s( 84.07%)p 0.11( 9.13%)d 0.08( 6.80%) 0.0000 0.0039 0.8804 -0.2559 0.0049 -0.3010 0.0000 0.0000 -0.0020 0.0255 0.0000 0.0636 0.0000 -0.2118 0.1384 51. (0.00064) RY*( 2) F 3 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.5463 0.0000 -0.0338 0.0000 0.0000 52. (0.00047) RY*( 3) F 3 s( 32.18%)p 1.26( 40.55%)d 0.85( 27.27%) 0.0000 0.0005 0.3234 0.4661 -0.0015 0.6340 0.0000 0.0000 0.0146 -0.0574 0.0000 -0.4590 0.0000 -0.2477 0.0261 53. (0.00021) RY*( 4) F 3 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0624 0.1647 -0.0056 0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 0.3296 0.0000 -0.0935 -0.2466 54. (0.00008) RY*( 5) F 3 s( 27.77%)p 0.02( 0.66%)d 2.58( 71.57%) 55. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 15.83%)d 5.32( 84.17%) 56. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 57. (0.00003) RY*( 8) F 3 s( 12.98%)p 0.46( 6.01%)d 6.24( 81.01%) 58. (0.00000) RY*( 9) F 3 s( 35.87%)p 1.32( 47.47%)d 0.46( 16.65%) 59. (0.00001) RY*(10) F 3 s( 4.03%)p 4.30( 17.33%)d19.49( 78.63%) 60. (0.00450) RY*( 1) F 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0325 61. (0.00077) RY*( 2) F 4 s( 0.00%)p 1.00( 76.71%)d 0.30( 23.29%) 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.0000 0.4826 0.0000 0.0000 0.0000 62. (0.00077) RY*( 3) F 4 s( 0.00%)p 1.00( 76.71%)d 0.30( 23.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.4826 0.0000 0.0000 63. (0.00019) RY*( 4) F 4 s( 30.07%)p 1.62( 48.77%)d 0.70( 21.17%) 0.0000 -0.0081 0.0162 0.5480 0.0000 0.0000 0.0000 0.0000 -0.0266 0.6978 0.0000 0.0000 0.0000 0.0000 0.4601 64. (0.00008) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 65. (0.00007) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 66. (0.00006) RY*( 7) F 4 s( 0.00%)p 1.00( 23.38%)d 3.28( 76.62%) 67. (0.00006) RY*( 8) F 4 s( 0.00%)p 1.00( 23.38%)d 3.28( 76.62%) 68. (0.00001) RY*( 9) F 4 s( 62.09%)p 0.61( 37.91%)d 0.00( 0.00%) 69. (0.00002) RY*(10) F 4 s( 7.97%)p 1.69( 13.50%)d 9.86( 78.54%) 70. (0.00068) RY*( 1) F 5 s( 84.07%)p 0.11( 9.13%)d 0.08( 6.80%) 0.0000 0.0039 0.8804 -0.2559 0.0000 0.0000 0.0049 -0.3010 -0.0020 0.0255 0.0000 0.0000 0.0636 0.2118 0.1384 71. (0.00064) RY*( 2) F 5 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 0.5463 -0.0338 0.0000 0.0000 0.0000 72. (0.00047) RY*( 3) F 5 s( 32.18%)p 1.26( 40.55%)d 0.85( 27.27%) 0.0000 0.0005 0.3234 0.4661 0.0000 0.0000 -0.0015 0.6340 0.0146 -0.0574 0.0000 0.0000 -0.4590 0.2477 0.0261 73. (0.00021) RY*( 4) F 5 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0624 0.1647 0.0000 0.0000 -0.0056 0.1389 -0.0053 0.8783 0.0000 0.0000 0.3296 0.0935 -0.2466 74. (0.00008) RY*( 5) F 5 s( 27.77%)p 0.02( 0.66%)d 2.58( 71.57%) 75. (0.00005) RY*( 6) F 5 s( 0.00%)p 1.00( 15.83%)d 5.32( 84.17%) 76. (0.00003) RY*( 7) F 5 s( 12.98%)p 0.46( 6.01%)d 6.24( 81.01%) 77. (0.00002) RY*( 8) F 5 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 78. (0.00000) RY*( 9) F 5 s( 35.87%)p 1.32( 47.47%)d 0.46( 16.65%) 79. (0.00001) RY*(10) F 5 s( 4.03%)p 4.30( 17.33%)d19.49( 78.63%) 80. (0.00068) RY*( 1) F 6 s( 84.07%)p 0.11( 9.13%)d 0.08( 6.80%) 0.0000 0.0039 0.8804 -0.2559 -0.0049 0.3010 0.0000 0.0000 -0.0020 0.0255 0.0000 -0.0636 0.0000 -0.2118 0.1384 81. (0.00064) RY*( 2) F 6 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 -0.5463 0.0000 -0.0338 0.0000 0.0000 82. (0.00047) RY*( 3) F 6 s( 32.18%)p 1.26( 40.55%)d 0.85( 27.27%) 0.0000 0.0005 0.3234 0.4661 0.0015 -0.6340 0.0000 0.0000 0.0146 -0.0574 0.0000 0.4590 0.0000 -0.2477 0.0261 83. (0.00021) RY*( 4) F 6 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0624 0.1647 0.0056 -0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 -0.3296 0.0000 -0.0935 -0.2466 84. (0.00008) RY*( 5) F 6 s( 27.77%)p 0.02( 0.66%)d 2.58( 71.57%) 85. (0.00005) RY*( 6) F 6 s( 0.00%)p 1.00( 15.83%)d 5.32( 84.17%) 86. (0.00002) RY*( 7) F 6 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 87. (0.00003) RY*( 8) F 6 s( 12.98%)p 0.46( 6.01%)d 6.24( 81.01%) 88. (0.00000) RY*( 9) F 6 s( 35.87%)p 1.32( 47.47%)d 0.46( 16.65%) 89. (0.00001) RY*(10) F 6 s( 4.03%)p 4.30( 17.33%)d19.49( 78.63%) 90. (0.22306) BD*( 1)Cl 1 - F 2 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 -0.1510 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 0.3418 ( 21.71%) -0.4659* F 2 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0200 -0.0016 0.0000 0.0000 0.0008 0.0337 0.0204 91. (0.22306) BD*( 1)Cl 1 - F 3 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 0.1510 -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 -0.3418 ( 21.71%) -0.4659* F 3 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0200 0.0016 0.0000 0.0008 0.0000 0.0337 -0.0204 92. (0.22003) BD*( 1)Cl 1 - F 4 ( 73.79%) 0.8590*Cl 1 s( 11.01%)p 5.09( 56.10%)d 2.99( 32.88%) 0.0000 0.0000 0.3206 0.0857 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7090 0.2416 0.0000 0.0000 0.0000 0.0000 0.5734 ( 26.21%) -0.5120* F 4 s( 6.56%)p14.22( 93.25%)d 0.03( 0.19%) 0.0000 0.2559 -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 93. (0.22306) BD*( 1)Cl 1 - F 5 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 0.1510 -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 -0.3418 ( 21.71%) -0.4659* F 5 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0200 0.0016 0.0000 0.0000 0.0008 -0.0337 -0.0204 94. (0.22306) BD*( 1)Cl 1 - F 6 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 -0.1510 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 0.3418 ( 21.71%) -0.4659* F 6 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0200 -0.0016 0.0000 0.0008 0.0000 -0.0337 0.0204 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)Cl 1 - F 2 94.4 90.0 121.7 90.0 27.2 88.7 270.0 3.2 2. BD ( 1)Cl 1 - F 3 94.4 180.0 121.7 180.0 27.2 88.7 0.0 3.2 4. BD ( 1)Cl 1 - F 5 94.4 270.0 121.7 270.0 27.2 88.7 90.0 3.2 5. BD ( 1)Cl 1 - F 6 94.4 0.0 121.7 0.0 27.2 88.7 180.0 3.2 18. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 2 -- -- 5.2 90.0 -- -- -- -- 21. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 3) F 3 -- -- 5.2 180.0 -- -- -- -- 24. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 25. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 27. LP ( 2) F 5 -- -- 90.0 0.0 -- -- -- -- 28. LP ( 3) F 5 -- -- 5.2 270.0 -- -- -- -- 30. LP ( 2) F 6 -- -- 90.0 90.0 -- -- -- -- 31. LP ( 3) F 6 -- -- 5.2 0.0 -- -- -- -- 90. BD*( 1)Cl 1 - F 2 94.4 90.0 121.7 90.0 27.2 88.7 270.0 3.2 91. BD*( 1)Cl 1 - F 3 94.4 180.0 121.7 180.0 27.2 88.7 0.0 3.2 93. BD*( 1)Cl 1 - F 5 94.4 270.0 121.7 270.0 27.2 88.7 90.0 3.2 94. BD*( 1)Cl 1 - F 6 94.4 0.0 121.7 0.0 27.2 88.7 180.0 3.2 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)Cl 1 - F 2 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 1. BD ( 1)Cl 1 - F 2 / 60. RY*( 1) F 4 1.71 1.88 0.053 1. BD ( 1)Cl 1 - F 2 / 90. BD*( 1)Cl 1 - F 2 7.55 0.80 0.070 1. BD ( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 3 8.39 0.80 0.074 1. BD ( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 30.03 0.74 0.136 1. BD ( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 94.76 0.80 0.249 1. BD ( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 8.39 0.80 0.074 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 2. BD ( 1)Cl 1 - F 3 / 60. RY*( 1) F 4 1.71 1.88 0.053 2. BD ( 1)Cl 1 - F 3 / 90. BD*( 1)Cl 1 - F 2 8.39 0.80 0.074 2. BD ( 1)Cl 1 - F 3 / 91. BD*( 1)Cl 1 - F 3 7.55 0.80 0.070 2. BD ( 1)Cl 1 - F 3 / 92. BD*( 1)Cl 1 - F 4 30.03 0.74 0.136 2. BD ( 1)Cl 1 - F 3 / 93. BD*( 1)Cl 1 - F 5 8.39 0.80 0.074 2. BD ( 1)Cl 1 - F 3 / 94. BD*( 1)Cl 1 - F 6 94.76 0.80 0.249 3. BD ( 1)Cl 1 - F 4 / 37. RY*( 6)Cl 1 2.18 1.45 0.053 3. BD ( 1)Cl 1 - F 4 / 60. RY*( 1) F 4 5.54 1.95 0.098 3. BD ( 1)Cl 1 - F 4 / 63. RY*( 4) F 4 2.41 3.31 0.084 3. BD ( 1)Cl 1 - F 4 / 68. RY*( 9) F 4 1.27 4.83 0.074 3. BD ( 1)Cl 1 - F 4 / 90. BD*( 1)Cl 1 - F 2 44.24 0.87 0.176 3. BD ( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 44.24 0.87 0.176 3. BD ( 1)Cl 1 - F 4 / 92. BD*( 1)Cl 1 - F 4 6.24 0.81 0.064 3. BD ( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 44.24 0.87 0.176 3. BD ( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 44.24 0.87 0.176 4. BD ( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 4. BD ( 1)Cl 1 - F 5 / 60. RY*( 1) F 4 1.71 1.88 0.053 4. BD ( 1)Cl 1 - F 5 / 90. BD*( 1)Cl 1 - F 2 94.76 0.80 0.249 4. BD ( 1)Cl 1 - F 5 / 91. BD*( 1)Cl 1 - F 3 8.39 0.80 0.074 4. BD ( 1)Cl 1 - F 5 / 92. BD*( 1)Cl 1 - F 4 30.03 0.74 0.136 4. BD ( 1)Cl 1 - F 5 / 93. BD*( 1)Cl 1 - F 5 7.55 0.80 0.070 4. BD ( 1)Cl 1 - F 5 / 94. BD*( 1)Cl 1 - F 6 8.39 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 5. BD ( 1)Cl 1 - F 6 / 60. RY*( 1) F 4 1.71 1.88 0.053 5. BD ( 1)Cl 1 - F 6 / 90. BD*( 1)Cl 1 - F 2 8.39 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 91. BD*( 1)Cl 1 - F 3 94.76 0.80 0.249 5. BD ( 1)Cl 1 - F 6 / 92. BD*( 1)Cl 1 - F 4 30.03 0.74 0.136 5. BD ( 1)Cl 1 - F 6 / 93. BD*( 1)Cl 1 - F 5 8.39 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 94. BD*( 1)Cl 1 - F 6 7.55 0.80 0.070 7. CR ( 2)Cl 1 / 92. BD*( 1)Cl 1 - F 4 1.24 10.61 0.109 11. CR ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 1.92 24.72 0.206 12. CR ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 1.92 24.72 0.206 13. CR ( 1) F 4 / 90. BD*( 1)Cl 1 - F 2 0.65 24.77 0.120 13. CR ( 1) F 4 / 91. BD*( 1)Cl 1 - F 3 0.65 24.77 0.120 13. CR ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 0.65 24.77 0.120 13. CR ( 1) F 4 / 94. BD*( 1)Cl 1 - F 6 0.65 24.77 0.120 14. CR ( 1) F 5 / 90. BD*( 1)Cl 1 - F 2 1.92 24.72 0.206 15. CR ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 1.92 24.72 0.206 16. LP ( 1)Cl 1 / 92. BD*( 1)Cl 1 - F 4 6.37 1.01 0.076 17. LP ( 1) F 2 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 17. LP ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 5.62 1.34 0.082 18. LP ( 2) F 2 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 18. LP ( 2) F 2 / 91. BD*( 1)Cl 1 - F 3 2.52 0.59 0.036 18. LP ( 2) F 2 / 94. BD*( 1)Cl 1 - F 6 2.52 0.59 0.036 19. LP ( 3) F 2 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 19. LP ( 3) F 2 / 92. BD*( 1)Cl 1 - F 4 1.36 0.58 0.026 19. LP ( 3) F 2 / 93. BD*( 1)Cl 1 - F 5 3.10 0.64 0.042 20. LP ( 1) F 3 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 20. LP ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 5.62 1.34 0.082 21. LP ( 2) F 3 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 21. LP ( 2) F 3 / 90. BD*( 1)Cl 1 - F 2 2.52 0.59 0.036 21. LP ( 2) F 3 / 93. BD*( 1)Cl 1 - F 5 2.52 0.59 0.036 22. LP ( 3) F 3 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 22. LP ( 3) F 3 / 92. BD*( 1)Cl 1 - F 4 1.36 0.58 0.026 22. LP ( 3) F 3 / 94. BD*( 1)Cl 1 - F 6 3.10 0.64 0.042 23. LP ( 1) F 4 / 37. RY*( 6)Cl 1 2.84 2.02 0.068 23. LP ( 1) F 4 / 90. BD*( 1)Cl 1 - F 2 1.62 1.44 0.046 23. LP ( 1) F 4 / 91. BD*( 1)Cl 1 - F 3 1.62 1.44 0.046 23. LP ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 1.62 1.44 0.046 23. LP ( 1) F 4 / 94. BD*( 1)Cl 1 - F 6 1.62 1.44 0.046 24. LP ( 2) F 4 / 33. RY*( 2)Cl 1 2.11 1.07 0.042 24. LP ( 2) F 4 / 36. RY*( 5)Cl 1 1.04 1.05 0.030 24. LP ( 2) F 4 / 91. BD*( 1)Cl 1 - F 3 2.39 0.64 0.037 24. LP ( 2) F 4 / 94. BD*( 1)Cl 1 - F 6 2.39 0.64 0.037 25. LP ( 3) F 4 / 34. RY*( 3)Cl 1 2.11 1.07 0.042 25. LP ( 3) F 4 / 35. RY*( 4)Cl 1 1.04 1.05 0.030 25. LP ( 3) F 4 / 90. BD*( 1)Cl 1 - F 2 2.39 0.64 0.037 25. LP ( 3) F 4 / 93. BD*( 1)Cl 1 - F 5 2.39 0.64 0.037 26. LP ( 1) F 5 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 26. LP ( 1) F 5 / 90. BD*( 1)Cl 1 - F 2 5.62 1.34 0.082 27. LP ( 2) F 5 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 27. LP ( 2) F 5 / 91. BD*( 1)Cl 1 - F 3 2.52 0.59 0.036 27. LP ( 2) F 5 / 94. BD*( 1)Cl 1 - F 6 2.52 0.59 0.036 28. LP ( 3) F 5 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 28. LP ( 3) F 5 / 90. BD*( 1)Cl 1 - F 2 3.10 0.64 0.042 28. LP ( 3) F 5 / 92. BD*( 1)Cl 1 - F 4 1.36 0.58 0.026 29. LP ( 1) F 6 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 29. LP ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 5.62 1.34 0.082 30. LP ( 2) F 6 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 30. LP ( 2) F 6 / 90. BD*( 1)Cl 1 - F 2 2.52 0.59 0.036 30. LP ( 2) F 6 / 93. BD*( 1)Cl 1 - F 5 2.52 0.59 0.036 31. LP ( 3) F 6 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 31. LP ( 3) F 6 / 91. BD*( 1)Cl 1 - F 3 3.10 0.64 0.042 31. LP ( 3) F 6 / 92. BD*( 1)Cl 1 - F 4 1.36 0.58 0.026 90. BD*( 1)Cl 1 - F 2 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 90. BD*( 1)Cl 1 - F 2 / 60. RY*( 1) F 4 1.88 1.09 0.120 90. BD*( 1)Cl 1 - F 2 / 63. RY*( 4) F 4 0.75 2.45 0.114 91. BD*( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 91. BD*( 1)Cl 1 - F 3 / 60. RY*( 1) F 4 1.88 1.09 0.120 91. BD*( 1)Cl 1 - F 3 / 63. RY*( 4) F 4 0.75 2.45 0.114 92. BD*( 1)Cl 1 - F 4 / 38. RY*( 7)Cl 1 4.09 0.79 0.153 92. BD*( 1)Cl 1 - F 4 / 69. RY*( 10) F 4 0.75 1.86 0.101 92. BD*( 1)Cl 1 - F 4 / 90. BD*( 1)Cl 1 - F 2 168.09 0.05 0.179 92. BD*( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 168.09 0.05 0.179 92. BD*( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 168.09 0.05 0.179 92. BD*( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 168.09 0.05 0.179 93. BD*( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 93. BD*( 1)Cl 1 - F 5 / 60. RY*( 1) F 4 1.88 1.09 0.120 93. BD*( 1)Cl 1 - F 5 / 63. RY*( 4) F 4 0.75 2.45 0.114 94. BD*( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 94. BD*( 1)Cl 1 - F 6 / 60. RY*( 1) F 4 1.88 1.09 0.120 94. BD*( 1)Cl 1 - F 6 / 63. RY*( 4) F 4 0.75 2.45 0.114 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Cl) 1. BD ( 1)Cl 1 - F 2 1.84598 -0.64118 93(g),92(g),91(g),94(g) 90(g),60(v),37(g) 2. BD ( 1)Cl 1 - F 3 1.84598 -0.64118 94(g),92(g),90(g),93(g) 91(g),60(v),37(g) 3. BD ( 1)Cl 1 - F 4 1.79545 -0.71231 90(g),91(g),93(g),94(g) 92(g),60(g),63(g),37(g) 68(g) 4. BD ( 1)Cl 1 - F 5 1.84598 -0.64118 90(g),92(g),91(g),94(g) 93(g),60(v),37(g) 5. BD ( 1)Cl 1 - F 6 1.84598 -0.64118 91(g),92(g),90(g),93(g) 94(g),60(v),37(g) 6. CR ( 1)Cl 1 2.00000 -101.19729 7. CR ( 2)Cl 1 1.99995 -10.50783 92(g) 8. CR ( 3)Cl 1 1.99998 -7.58695 9. CR ( 4)Cl 1 1.99998 -7.58695 10. CR ( 5)Cl 1 1.99998 -7.58109 11. CR ( 1) F 2 1.99999 -24.56897 93(v) 12. CR ( 1) F 3 1.99999 -24.56897 94(v) 13. CR ( 1) F 4 1.99998 -24.61488 90(v),91(v),93(v),94(v) 14. CR ( 1) F 5 1.99999 -24.56897 90(v) 15. CR ( 1) F 6 1.99999 -24.56897 91(v) 16. LP ( 1)Cl 1 1.99828 -0.90818 92(g) 17. LP ( 1) F 2 1.99792 -1.18590 93(v),35(v),92(v) 18. LP ( 2) F 2 1.96310 -0.43926 32(v),91(v),94(v) 19. LP ( 3) F 2 1.95906 -0.48161 34(v),93(v),92(v) 20. LP ( 1) F 3 1.99792 -1.18590 94(v),36(v),92(v) 21. LP ( 2) F 3 1.96310 -0.43926 32(v),90(v),93(v) 22. LP ( 3) F 3 1.95906 -0.48161 33(v),94(v),92(v) 23. LP ( 1) F 4 1.99773 -1.28389 37(v),90(v),91(v),93(v) 94(v) 24. LP ( 2) F 4 1.97395 -0.48154 91(v),94(v),33(v),36(v) 25. LP ( 3) F 4 1.97395 -0.48154 90(v),93(v),34(v),35(v) 26. LP ( 1) F 5 1.99792 -1.18590 90(v),35(v),92(v) 27. LP ( 2) F 5 1.96310 -0.43926 32(v),91(v),94(v) 28. LP ( 3) F 5 1.95906 -0.48161 34(v),90(v),92(v) 29. LP ( 1) F 6 1.99792 -1.18590 91(v),36(v),92(v) 30. LP ( 2) F 6 1.96310 -0.43926 32(v),90(v),93(v) 31. LP ( 3) F 6 1.95906 -0.48161 33(v),91(v),92(v) 32. RY*( 1)Cl 1 0.01842 0.64206 33. RY*( 2)Cl 1 0.01492 0.58615 34. RY*( 3)Cl 1 0.01492 0.58615 35. RY*( 4)Cl 1 0.00725 0.57318 36. RY*( 5)Cl 1 0.00725 0.57318 37. RY*( 6)Cl 1 0.00595 0.73297 38. RY*( 7)Cl 1 0.00037 0.89572 39. RY*( 8)Cl 1 0.00000 4.14442 40. RY*( 1) F 2 0.00068 1.33058 41. RY*( 2) F 2 0.00064 1.54324 42. RY*( 3) F 2 0.00047 2.11594 43. RY*( 4) F 2 0.00021 1.50406 44. RY*( 5) F 2 0.00008 2.15035 45. RY*( 6) F 2 0.00005 1.69970 46. RY*( 7) F 2 0.00003 2.23640 47. RY*( 8) F 2 0.00002 1.71170 48. RY*( 9) F 2 0.00000 3.32664 49. RY*( 10) F 2 0.00001 1.90091 50. RY*( 1) F 3 0.00068 1.33058 51. RY*( 2) F 3 0.00064 1.54324 52. RY*( 3) F 3 0.00047 2.11594 53. RY*( 4) F 3 0.00021 1.50406 54. RY*( 5) F 3 0.00008 2.15035 55. RY*( 6) F 3 0.00005 1.69970 56. RY*( 7) F 3 0.00002 1.71170 57. RY*( 8) F 3 0.00003 2.23640 58. RY*( 9) F 3 0.00000 3.32664 59. RY*( 10) F 3 0.00001 1.90091 60. RY*( 1) F 4 0.00450 1.24227 61. RY*( 2) F 4 0.00077 1.48565 62. RY*( 3) F 4 0.00077 1.48565 63. RY*( 4) F 4 0.00019 2.60056 64. RY*( 5) F 4 0.00008 1.84117 65. RY*( 6) F 4 0.00007 1.77225 66. RY*( 7) F 4 0.00006 1.61546 67. RY*( 8) F 4 0.00006 1.61546 68. RY*( 9) F 4 0.00001 4.11753 69. RY*( 10) F 4 0.00002 1.96514 70. RY*( 1) F 5 0.00068 1.33058 71. RY*( 2) F 5 0.00064 1.54324 72. RY*( 3) F 5 0.00047 2.11594 73. RY*( 4) F 5 0.00021 1.50406 74. RY*( 5) F 5 0.00008 2.15035 75. RY*( 6) F 5 0.00005 1.69970 76. RY*( 7) F 5 0.00003 2.23640 77. RY*( 8) F 5 0.00002 1.71170 78. RY*( 9) F 5 0.00000 3.32664 79. RY*( 10) F 5 0.00001 1.90091 80. RY*( 1) F 6 0.00068 1.33058 81. RY*( 2) F 6 0.00064 1.54324 82. RY*( 3) F 6 0.00047 2.11594 83. RY*( 4) F 6 0.00021 1.50406 84. RY*( 5) F 6 0.00008 2.15035 85. RY*( 6) F 6 0.00005 1.69970 86. RY*( 7) F 6 0.00002 1.71170 87. RY*( 8) F 6 0.00003 2.23640 88. RY*( 9) F 6 0.00000 3.32664 89. RY*( 10) F 6 0.00001 1.90091 90. BD*( 1)Cl 1 - F 2 0.22306 0.15385 93(g),91(g),94(g),92(g) 37(g),60(v),63(v) 91. BD*( 1)Cl 1 - F 3 0.22306 0.15385 94(g),90(g),93(g),92(g) 37(g),60(v),63(v) 92. BD*( 1)Cl 1 - F 4 0.22003 0.10093 90(g),91(g),93(g),94(g) 38(g),69(g) 93. BD*( 1)Cl 1 - F 5 0.22306 0.15385 94(g),90(g),91(g),92(g) 37(g),60(v),63(v) 94. BD*( 1)Cl 1 - F 6 0.22306 0.15385 93(g),91(g),90(g),92(g) 37(g),60(v),63(v) ------------------------------- Total Lewis 60.80336 ( 98.0699%) Valence non-Lewis 1.11225 ( 1.7940%) Rydberg non-Lewis 0.08439 ( 0.1361%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-232A-011|FOpt|RB3LYP|6-31G(d,p)|Cl1F5|THL33 18|18-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||cl5 optimization||0,1|Cl,0.,0.,0.472 8673629|F,0.,1.6936745974,0.3417733079|F,-1.6936745974,0.,0.3417733079 |F,0.,0.,-1.1802169834|F,0.,-1.6936745974,0.3417733079|F,1.6936745974, 0.,0.3417733079||Version=EM64W-G09RevD.01|State=1-A1|HF=-958.983664|RM SD=3.779e-009|RMSF=2.682e-005|Dipole=0.,0.,0.3286501|Quadrupole=-1.138 2794,-1.1382794,2.2765589,0.,0.,0.|PG=C04V [C4(F1Cl1),2SGV(F2)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 18 17:20:15 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: "H:\1styearlab\thl3318_clf5_optf_pop.chk" ---------------- cl5 optimization ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,0.4728673629 F,0,0.,1.6936745974,0.3417733079 F,0,-1.6936745974,0.,0.3417733079 F,0,0.,0.,-1.1802169834 F,0,0.,-1.6936745974,0.3417733079 F,0,1.6936745974,0.,0.3417733079 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6987 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6987 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6531 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6987 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.6987 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 89.6588 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 85.574 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 89.6588 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 85.574 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 89.6588 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 85.574 calculate D2E/DX2 analytically ! ! A7 A(4,1,6) 85.574 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 89.6588 calculate D2E/DX2 analytically ! ! A9 L(2,1,5,3,-1) 179.3176 calculate D2E/DX2 analytically ! ! A10 L(3,1,6,2,-1) 179.3176 calculate D2E/DX2 analytically ! ! A11 L(2,1,5,3,-2) 171.1743 calculate D2E/DX2 analytically ! ! A12 L(3,1,6,2,-2) 188.8257 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) -85.5872 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,4) 85.5872 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) -85.5872 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 17 0 0.000000 0.000000 0.472867 2 9 0 0.000000 1.693675 0.341773 3 9 0 -1.693675 0.000000 0.341773 4 9 0 0.000000 0.000000 -1.180217 5 9 0 0.000000 -1.693675 0.341773 6 9 0 1.693675 0.000000 0.341773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.698741 0.000000 3 F 1.698741 2.395218 0.000000 4 F 1.653084 2.277057 2.277057 0.000000 5 F 1.698741 3.387349 2.395218 2.277057 0.000000 6 F 1.698741 2.395218 3.387349 2.277057 2.395218 6 6 F 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 17 0 0.000000 0.000000 0.316083 2 9 0 0.000000 1.693675 0.184989 3 9 0 -1.693675 0.000000 0.184989 4 9 0 0.000000 0.000000 -1.337001 5 9 0 0.000000 -1.693675 0.184989 6 9 0 1.693675 0.000000 0.184989 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3906733 3.3906733 2.3183562 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 411.8081729467 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: "H:\1styearlab\thl3318_clf5_optf_pop.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) = -958.983664042 A.U. after 1 cycles NFock= 1 Conv=0.20D-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 0.12958790D+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= 3.90D-01 2.11D-01. 12 vectors produced by pass 3 Test12= 1.63D-14 8.33D-09 XBig12= 9.34D-03 3.37D-02. 12 vectors produced by pass 4 Test12= 1.63D-14 8.33D-09 XBig12= 6.41D-05 2.66D-03. 12 vectors produced by pass 5 Test12= 1.63D-14 8.33D-09 XBig12= 8.94D-07 4.06D-04. 12 vectors produced by pass 6 Test12= 1.63D-14 8.33D-09 XBig12= 1.02D-08 2.52D-05. 6 vectors produced by pass 7 Test12= 1.63D-14 8.33D-09 XBig12= 2.38D-11 1.66D-06. 3 vectors produced by pass 8 Test12= 1.63D-14 8.33D-09 XBig12= 4.57D-14 6.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.29D-15 Solved reduced A of dimension 93 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 -24.79133 -24.74126 -24.74126 -24.74125 Alpha occ. eigenvalues -- -24.74125 -9.82808 -7.59109 -7.59109 -7.58390 Alpha occ. eigenvalues -- -1.35489 -1.22819 -1.22418 -1.22418 -1.18773 Alpha occ. eigenvalues -- -0.93081 -0.65791 -0.65791 -0.65258 -0.50617 Alpha occ. eigenvalues -- -0.50617 -0.49494 -0.47912 -0.45593 -0.43561 Alpha occ. eigenvalues -- -0.43561 -0.43439 -0.42493 -0.42493 -0.40587 Alpha occ. eigenvalues -- -0.37278 Alpha virt. eigenvalues -- -0.16325 -0.08657 -0.08657 0.30513 0.36995 Alpha virt. eigenvalues -- 0.36995 0.44820 0.49981 0.55211 0.55211 Alpha virt. eigenvalues -- 0.74771 0.75436 1.02867 1.04957 1.09063 Alpha virt. eigenvalues -- 1.09063 1.09106 1.12114 1.12327 1.12327 Alpha virt. eigenvalues -- 1.17109 1.24790 1.24790 1.27849 1.36304 Alpha virt. eigenvalues -- 1.40037 1.40037 1.44672 1.46925 1.70952 Alpha virt. eigenvalues -- 1.71553 1.71553 1.73277 1.79426 1.79426 Alpha virt. eigenvalues -- 1.81386 1.82011 1.82522 1.84393 1.84393 Alpha virt. eigenvalues -- 1.87750 1.88936 1.88936 1.93284 1.93573 Alpha virt. eigenvalues -- 1.95419 1.95496 1.95833 1.95833 2.04461 Alpha virt. eigenvalues -- 2.07049 2.07049 2.24816 2.24816 2.57198 Alpha virt. eigenvalues -- 2.70787 2.88170 3.79148 3.83207 4.32104 Alpha virt. eigenvalues -- 4.32104 4.38076 6.41137 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.96240 -24.79133 -24.74126 -24.74126 -24.74125 1 1 Cl 1S 0.99603 -0.00001 -0.00002 0.00000 0.00000 2 2S 0.01521 0.00001 -0.00001 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00012 5 2PZ -0.00012 0.00011 0.00003 0.00000 0.00000 6 3S -0.02052 -0.00060 -0.00149 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00022 9 3PZ 0.00002 -0.00022 -0.00007 0.00000 0.00000 10 4S -0.00020 -0.00040 0.00028 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00140 13 4PZ 0.00069 0.00020 -0.00041 0.00000 0.00000 14 5XX 0.00762 0.00019 0.00083 -0.00045 0.00000 15 5YY 0.00762 0.00019 0.00083 0.00045 0.00000 16 5ZZ 0.00764 0.00067 0.00033 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 20 2 F 1S -0.00004 0.00001 0.49657 0.49650 0.70209 21 2S -0.00016 0.00010 0.01014 0.00975 0.01340 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00002 -0.00002 -0.00029 -0.00022 -0.00028 24 2PZ 0.00002 -0.00004 0.00002 0.00003 0.00002 25 3S 0.00077 -0.00019 0.00649 0.00757 0.01217 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00025 0.00007 0.00024 0.00000 -0.00031 28 3PZ -0.00007 0.00017 0.00002 -0.00003 0.00004 29 4XX -0.00011 0.00009 -0.00381 -0.00398 -0.00601 30 4YY -0.00017 0.00002 -0.00389 -0.00412 -0.00600 31 4ZZ -0.00013 -0.00001 -0.00372 -0.00408 -0.00601 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00003 -0.00011 0.00000 0.00002 -0.00001 35 3 F 1S -0.00004 0.00001 0.49657 -0.49650 0.00000 36 2S -0.00016 0.00010 0.01014 -0.00975 0.00000 37 2PX 0.00002 0.00002 0.00029 -0.00022 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 39 2PZ 0.00002 -0.00004 0.00002 -0.00003 0.00000 40 3S 0.00077 -0.00019 0.00649 -0.00757 0.00000 41 3PX 0.00025 -0.00007 -0.00024 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 43 3PZ -0.00007 0.00017 0.00002 0.00003 0.00000 44 4XX -0.00017 0.00002 -0.00389 0.00412 0.00000 45 4YY -0.00011 0.00009 -0.00381 0.00398 0.00000 46 4ZZ -0.00013 -0.00001 -0.00372 0.00408 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 48 4XZ -0.00003 0.00011 0.00000 0.00002 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 50 4 F 1S -0.00007 0.99300 0.00007 0.00000 0.00000 51 2S -0.00036 0.01956 0.00044 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 54 2PZ 0.00000 0.00054 0.00004 0.00000 0.00000 55 3S 0.00154 0.01514 -0.00126 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 -0.00011 58 3PZ 0.00037 -0.00006 -0.00028 0.00000 0.00000 59 4XX -0.00025 -0.00807 0.00022 0.00012 0.00000 60 4YY -0.00025 -0.00807 0.00022 -0.00012 0.00000 61 4ZZ -0.00033 -0.00823 0.00021 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 65 5 F 1S -0.00004 0.00001 0.49657 0.49650 -0.70209 66 2S -0.00016 0.00010 0.01014 0.00975 -0.01340 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00002 0.00002 0.00029 0.00022 -0.00028 69 2PZ 0.00002 -0.00004 0.00002 0.00003 -0.00002 70 3S 0.00077 -0.00019 0.00649 0.00757 -0.01217 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00025 -0.00007 -0.00024 0.00000 -0.00031 73 3PZ -0.00007 0.00017 0.00002 -0.00003 -0.00004 74 4XX -0.00011 0.00009 -0.00381 -0.00398 0.00601 75 4YY -0.00017 0.00002 -0.00389 -0.00412 0.00600 76 4ZZ -0.00013 -0.00001 -0.00372 -0.00408 0.00601 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ -0.00003 0.00011 0.00000 -0.00002 -0.00001 80 6 F 1S -0.00004 0.00001 0.49657 -0.49650 0.00000 81 2S -0.00016 0.00010 0.01014 -0.00975 0.00000 82 2PX -0.00002 -0.00002 -0.00029 0.00022 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 84 2PZ 0.00002 -0.00004 0.00002 -0.00003 0.00000 85 3S 0.00077 -0.00019 0.00649 -0.00757 0.00000 86 3PX -0.00025 0.00007 0.00024 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 88 3PZ -0.00007 0.00017 0.00002 0.00003 0.00000 89 4XX -0.00017 0.00002 -0.00389 0.00412 0.00000 90 4YY -0.00011 0.00009 -0.00381 0.00398 0.00000 91 4ZZ -0.00013 -0.00001 -0.00372 0.00408 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00008 93 4XZ 0.00003 -0.00011 0.00000 -0.00002 0.00000 94 4YZ 0.00000 0.00000 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4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.55899 82 2PX 0.00000 0.62526 83 2PY 0.00000 0.00000 0.87705 84 2PZ 0.00000 0.00000 0.00000 0.87412 85 3S 0.45452 0.00000 0.00000 0.00000 0.67615 86 3PX 0.00000 0.22208 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.30564 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.30734 0.00000 89 4XX 0.00863 0.00000 0.00000 0.00000 0.01167 90 4YY 0.00122 0.00000 0.00000 0.00000 -0.00062 91 4ZZ 0.00138 0.00000 0.00000 0.00000 -0.00047 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PX 0.32048 87 3PY 0.00000 0.42880 88 3PZ 0.00000 0.00000 0.43414 89 4XX 0.00000 0.00000 0.00000 0.00424 90 4YY 0.00000 0.00000 0.00000 0.00001 0.00073 91 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00020 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 4ZZ 0.00078 92 4XY 0.00000 0.00143 93 4XZ 0.00000 0.00000 0.00136 94 4YZ 0.00000 0.00000 0.00000 0.00004 Gross orbital populations: 1 1 1 Cl 1S 1.99874 2 2S 1.99117 3 2PX 1.98833 4 2PY 1.98833 5 2PZ 1.99018 6 3S 1.70749 7 3PX 0.87458 8 3PY 0.87458 9 3PZ 1.05240 10 4S 0.17845 11 4PX 0.08358 12 4PY 0.08358 13 4PZ 0.22002 14 5XX 0.05754 15 5YY 0.05754 16 5ZZ 0.05789 17 5XY 0.04561 18 5XZ 0.03692 19 5YZ 0.03692 20 2 F 1S 1.99336 21 2S 0.95817 22 2PX 1.18911 23 2PY 0.87846 24 2PZ 1.18611 25 3S 1.00945 26 3PX 0.75263 27 3PY 0.58169 28 3PZ 0.75220 29 4XX 0.00302 30 4YY 0.03572 31 4ZZ 0.00330 32 4XY 0.00345 33 4XZ 0.00014 34 4YZ 0.00332 35 3 F 1S 1.99336 36 2S 0.95817 37 2PX 0.87846 38 2PY 1.18911 39 2PZ 1.18611 40 3S 1.00945 41 3PX 0.58169 42 3PY 0.75263 43 3PZ 0.75220 44 4XX 0.03572 45 4YY 0.00302 46 4ZZ 0.00330 47 4XY 0.00345 48 4XZ 0.00332 49 4YZ 0.00014 50 4 F 1S 1.99344 51 2S 0.96913 52 2PX 1.21975 53 2PY 1.21975 54 2PZ 0.80348 55 3S 1.00467 56 3PX 0.74237 57 3PY 0.74237 58 3PZ 0.52498 59 4XX 0.00340 60 4YY 0.00340 61 4ZZ 0.04001 62 4XY 0.00030 63 4XZ 0.00428 64 4YZ 0.00428 65 5 F 1S 1.99336 66 2S 0.95817 67 2PX 1.18911 68 2PY 0.87846 69 2PZ 1.18611 70 3S 1.00945 71 3PX 0.75263 72 3PY 0.58169 73 3PZ 0.75220 74 4XX 0.00302 75 4YY 0.03572 76 4ZZ 0.00330 77 4XY 0.00345 78 4XZ 0.00014 79 4YZ 0.00332 80 6 F 1S 1.99336 81 2S 0.95817 82 2PX 0.87846 83 2PY 1.18911 84 2PZ 1.18611 85 3S 1.00945 86 3PX 0.58169 87 3PY 0.75263 88 3PZ 0.75220 89 4XX 0.03572 90 4YY 0.00302 91 4ZZ 0.00330 92 4XY 0.00345 93 4XZ 0.00332 94 4YZ 0.00014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 14.946012 0.067293 0.067293 0.108674 0.067293 0.067293 2 F 0.067293 9.323366 -0.009219 -0.023145 0.001062 -0.009219 3 F 0.067293 -0.009219 9.323366 -0.023145 -0.009219 0.001062 4 F 0.108674 -0.023145 -0.023145 9.259506 -0.023145 -0.023145 5 F 0.067293 0.001062 -0.009219 -0.023145 9.323366 -0.009219 6 F 0.067293 -0.009219 0.001062 -0.023145 -0.009219 9.323366 Mulliken charges: 1 1 Cl 1.676143 2 F -0.350136 3 F -0.350136 4 F -0.275598 5 F -0.350136 6 F -0.350136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.676143 2 F -0.350136 3 F -0.350136 4 F -0.275598 5 F -0.350136 6 F -0.350136 APT charges: 1 1 Cl 2.566005 2 F -0.547942 3 F -0.547942 4 F -0.374236 5 F -0.547942 6 F -0.547942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 2.566005 2 F -0.547942 3 F -0.547942 4 F -0.374236 5 F -0.547942 6 F -0.547942 Electronic spatial extent (au): = 519.9312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8353 Tot= 0.8353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8516 YY= -38.8516 ZZ= -34.2585 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5310 YY= -1.5310 ZZ= 3.0621 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1210 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5827 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5827 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.1871 YYYY= -190.1871 ZZZZ= -78.3714 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.9967 XXZZ= -44.7785 YYZZ= -44.7785 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.118081729467D+02 E-N=-3.103758970894D+03 KE= 9.542029354706D+02 Symmetry A1 KE= 6.444750843378D+02 Symmetry A2 KE= 1.273665176472D+01 Symmetry B1 KE= 1.484955996840D+02 Symmetry B2 KE= 1.484955996840D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.962402 136.913406 2 (A1)--O -24.791328 37.083978 3 (A1)--O -24.741257 37.087461 4 (B2)--O -24.741256 37.084372 5 (E)--O -24.741254 37.081529 6 (E)--O -24.741254 37.081529 7 (A1)--O -9.828077 21.595211 8 (E)--O -7.591095 20.556795 9 (E)--O -7.591095 20.556795 10 (A1)--O -7.583904 20.567520 11 (A1)--O -1.354891 3.196979 12 (A1)--O -1.228186 3.907842 13 (E)--O -1.224183 3.713552 14 (E)--O -1.224183 3.713552 15 (B2)--O -1.187732 4.019258 16 (A1)--O -0.930812 4.303153 17 (E)--O -0.657908 3.093422 18 (E)--O -0.657908 3.093422 19 (A1)--O -0.652578 2.965291 20 (E)--O -0.506169 3.007489 21 (E)--O -0.506169 3.007489 22 (B1)--O -0.494938 2.823172 23 (B2)--O -0.479117 3.234473 24 (A1)--O -0.455930 3.212623 25 (E)--O -0.435605 3.302283 26 (E)--O -0.435605 3.302283 27 (B2)--O -0.434387 3.314152 28 (E)--O -0.424930 3.492730 29 (E)--O -0.424930 3.492730 30 (A2)--O -0.405866 3.545154 31 (A1)--O -0.372775 3.751822 32 (A1)--V -0.163246 4.556087 33 (E)--V -0.086571 4.688750 34 (E)--V -0.086571 4.688750 35 (A1)--V 0.305130 2.393147 36 (E)--V 0.369948 2.154041 37 (E)--V 0.369948 2.154041 38 (A1)--V 0.448199 2.227191 39 (B1)--V 0.499808 3.058757 40 (E)--V 0.552110 3.029038 41 (E)--V 0.552110 3.029038 42 (A1)--V 0.747714 3.295387 43 (B2)--V 0.754361 3.492008 44 (B2)--V 1.028670 3.183537 45 (A1)--V 1.049574 3.431053 46 (E)--V 1.090626 4.206287 47 (E)--V 1.090626 4.206287 48 (B1)--V 1.091060 4.189228 49 (A1)--V 1.121143 4.338350 50 (E)--V 1.123273 4.014902 51 (E)--V 1.123273 4.014902 52 (B2)--V 1.171089 4.510221 53 (E)--V 1.247903 4.385552 54 (E)--V 1.247903 4.385552 55 (A1)--V 1.278488 4.151293 56 (A2)--V 1.363039 4.482874 57 (E)--V 1.400368 4.208021 58 (E)--V 1.400368 4.208021 59 (B2)--V 1.446724 3.399169 60 (A1)--V 1.469249 3.341450 61 (B2)--V 1.709521 2.828529 62 (E)--V 1.715526 2.792619 63 (E)--V 1.715526 2.792619 64 (B1)--V 1.732766 2.754142 65 (E)--V 1.794263 2.997914 66 (E)--V 1.794263 2.997914 67 (A1)--V 1.813857 2.923019 68 (B1)--V 1.820108 2.842671 69 (A2)--V 1.825224 2.826756 70 (E)--V 1.843931 3.219269 71 (E)--V 1.843931 3.219269 72 (B2)--V 1.877496 3.095163 73 (E)--V 1.889360 3.280092 74 (E)--V 1.889360 3.280092 75 (A2)--V 1.932843 3.309891 76 (B1)--V 1.935732 3.211377 77 (B2)--V 1.954194 3.196421 78 (A1)--V 1.954957 3.673603 79 (E)--V 1.958326 3.219491 80 (E)--V 1.958326 3.219491 81 (A1)--V 2.044608 4.919954 82 (E)--V 2.070487 3.694743 83 (E)--V 2.070487 3.694743 84 (E)--V 2.248160 5.331225 85 (E)--V 2.248160 5.331225 86 (A1)--V 2.571977 5.507309 87 (B2)--V 2.707874 5.214578 88 (A1)--V 2.881702 6.826907 89 (B2)--V 3.791481 10.850711 90 (A1)--V 3.832068 10.841679 91 (E)--V 4.321037 12.507185 92 (E)--V 4.321037 12.507185 93 (A1)--V 4.380757 13.800931 94 (A1)--V 6.411369 16.814385 Total kinetic energy from orbitals= 9.542029354706D+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 33.072 ******************************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: cl5 optimization 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 Cl 1 S Cor( 1S) 2.00000 -101.19729 2 Cl 1 S Cor( 2S) 1.99995 -10.50793 3 Cl 1 S Val( 3S) 1.81012 -0.99264 4 Cl 1 S Ryd( 4S) 0.01213 1.08446 5 Cl 1 S Ryd( 5S) 0.00001 4.14092 6 Cl 1 px Cor( 2p) 1.99998 -7.58695 7 Cl 1 px Val( 3p) 0.90815 -0.42673 8 Cl 1 px Ryd( 4p) 0.00836 0.51222 9 Cl 1 py Cor( 2p) 1.99998 -7.58695 10 Cl 1 py Val( 3p) 0.90815 -0.42673 11 Cl 1 py Ryd( 4p) 0.00836 0.51222 12 Cl 1 pz Cor( 2p) 1.99998 -7.58110 13 Cl 1 pz Val( 3p) 1.21738 -0.46689 14 Cl 1 pz Ryd( 4p) 0.01218 0.40672 15 Cl 1 dxy Ryd( 3d) 0.01842 0.64206 16 Cl 1 dxz Ryd( 3d) 0.01497 0.64826 17 Cl 1 dyz Ryd( 3d) 0.01497 0.64826 18 Cl 1 dx2y2 Ryd( 3d) 0.03542 0.83346 19 Cl 1 dz2 Ryd( 3d) 0.03302 0.81133 20 F 2 S Cor( 1S) 1.99999 -24.56886 21 F 2 S Val( 2S) 1.95549 -1.30872 22 F 2 S Ryd( 3S) 0.00079 1.35283 23 F 2 S Ryd( 4S) 0.00020 3.49678 24 F 2 px Val( 2p) 1.96165 -0.43813 25 F 2 px Ryd( 3p) 0.00049 1.29187 26 F 2 py Val( 2p) 1.53155 -0.44222 27 F 2 py Ryd( 3p) 0.00041 2.51284 28 F 2 pz Val( 2p) 1.95957 -0.43902 29 F 2 pz Ryd( 3p) 0.00019 1.32015 30 F 2 dxy Ryd( 3d) 0.00162 1.85518 31 F 2 dxz Ryd( 3d) 0.00004 1.80646 32 F 2 dyz Ryd( 3d) 0.00154 1.86698 33 F 2 dx2y2 Ryd( 3d) 0.00178 2.08507 34 F 2 dz2 Ryd( 3d) 0.00065 1.92592 35 F 3 S Cor( 1S) 1.99999 -24.56886 36 F 3 S Val( 2S) 1.95549 -1.30872 37 F 3 S Ryd( 3S) 0.00079 1.35283 38 F 3 S Ryd( 4S) 0.00020 3.49678 39 F 3 px Val( 2p) 1.53155 -0.44222 40 F 3 px Ryd( 3p) 0.00041 2.51284 41 F 3 py Val( 2p) 1.96165 -0.43813 42 F 3 py Ryd( 3p) 0.00049 1.29187 43 F 3 pz Val( 2p) 1.95957 -0.43902 44 F 3 pz Ryd( 3p) 0.00019 1.32015 45 F 3 dxy Ryd( 3d) 0.00162 1.85518 46 F 3 dxz Ryd( 3d) 0.00154 1.86698 47 F 3 dyz Ryd( 3d) 0.00004 1.80646 48 F 3 dx2y2 Ryd( 3d) 0.00178 2.08507 49 F 3 dz2 Ryd( 3d) 0.00065 1.92592 50 F 4 S Cor( 1S) 1.99998 -24.61481 51 F 4 S Val( 2S) 1.95712 -1.35413 52 F 4 S Ryd( 3S) 0.00422 1.25057 53 F 4 S Ryd( 4S) 0.00008 3.47559 54 F 4 px Val( 2p) 1.97222 -0.48018 55 F 4 px Ryd( 3p) 0.00063 1.26481 56 F 4 py Val( 2p) 1.97222 -0.48018 57 F 4 py Ryd( 3p) 0.00063 1.26481 58 F 4 pz Val( 2p) 1.42056 -0.48283 59 F 4 pz Ryd( 3p) 0.00025 3.01475 60 F 4 dxy Ryd( 3d) 0.00007 1.77225 61 F 4 dxz Ryd( 3d) 0.00193 1.83494 62 F 4 dyz Ryd( 3d) 0.00193 1.83494 63 F 4 dx2y2 Ryd( 3d) 0.00008 1.84117 64 F 4 dz2 Ryd( 3d) 0.00274 2.18231 65 F 5 S Cor( 1S) 1.99999 -24.56886 66 F 5 S Val( 2S) 1.95549 -1.30872 67 F 5 S Ryd( 3S) 0.00079 1.35283 68 F 5 S Ryd( 4S) 0.00020 3.49678 69 F 5 px Val( 2p) 1.96165 -0.43813 70 F 5 px Ryd( 3p) 0.00049 1.29187 71 F 5 py Val( 2p) 1.53155 -0.44222 72 F 5 py Ryd( 3p) 0.00041 2.51284 73 F 5 pz Val( 2p) 1.95957 -0.43902 74 F 5 pz Ryd( 3p) 0.00019 1.32015 75 F 5 dxy Ryd( 3d) 0.00162 1.85518 76 F 5 dxz Ryd( 3d) 0.00004 1.80646 77 F 5 dyz Ryd( 3d) 0.00154 1.86698 78 F 5 dx2y2 Ryd( 3d) 0.00178 2.08507 79 F 5 dz2 Ryd( 3d) 0.00065 1.92592 80 F 6 S Cor( 1S) 1.99999 -24.56886 81 F 6 S Val( 2S) 1.95549 -1.30872 82 F 6 S Ryd( 3S) 0.00079 1.35283 83 F 6 S Ryd( 4S) 0.00020 3.49678 84 F 6 px Val( 2p) 1.53155 -0.44222 85 F 6 px Ryd( 3p) 0.00041 2.51284 86 F 6 py Val( 2p) 1.96165 -0.43813 87 F 6 py Ryd( 3p) 0.00049 1.29187 88 F 6 pz Val( 2p) 1.95957 -0.43902 89 F 6 pz Ryd( 3p) 0.00019 1.32015 90 F 6 dxy Ryd( 3d) 0.00162 1.85518 91 F 6 dxz Ryd( 3d) 0.00154 1.86698 92 F 6 dyz Ryd( 3d) 0.00004 1.80646 93 F 6 dx2y2 Ryd( 3d) 0.00178 2.08507 94 F 6 dz2 Ryd( 3d) 0.00065 1.92592 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.99847 9.99988 4.84380 0.15785 15.00153 F 2 -0.41595 1.99999 7.40826 0.00770 9.41595 F 3 -0.41595 1.99999 7.40826 0.00770 9.41595 F 4 -0.33467 1.99998 7.32212 0.01257 9.33467 F 5 -0.41595 1.99999 7.40826 0.00770 9.41595 F 6 -0.41595 1.99999 7.40826 0.00770 9.41595 ======================================================================= * Total * 0.00000 19.99980 41.79896 0.20123 62.00000 Natural Population -------------------------------------------------------- Core 19.99980 ( 99.9990% of 20) Valence 41.79896 ( 99.5213% of 42) Natural Minimal Basis 61.79877 ( 99.6754% of 62) Natural Rydberg Basis 0.20123 ( 0.3246% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.81)3p( 3.03)4S( 0.01)3d( 0.12)4p( 0.03) F 2 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.37)3d( 0.01) F 5 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 6 [core]2S( 1.96)2p( 5.45)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 60.80336 1.19664 10 5 0 16 5 5 0.12 2(2) 1.90 60.80336 1.19664 10 5 0 16 5 5 0.12 3(1) 1.80 60.80336 1.19664 10 5 0 16 1 5 0.12 4(2) 1.80 60.80336 1.19664 10 5 0 16 1 5 0.12 5(1) 1.70 60.80336 1.19664 10 5 0 16 0 5 0.12 6(2) 1.70 60.80336 1.19664 10 5 0 16 0 5 0.12 7(1) 1.60 60.80336 1.19664 10 5 0 16 0 5 0.12 8(2) 1.60 60.80336 1.19664 10 5 0 16 0 5 0.12 9(1) 1.50 60.80336 1.19664 10 5 0 16 0 5 0.12 10(2) 1.50 60.80336 1.19664 10 5 0 16 0 5 0.12 11(1) 1.90 60.80336 1.19664 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 60.80336 ( 98.070% of 62) ----------------------------------------------------- Valence non-Lewis 1.11225 ( 1.794% of 62) Rydberg non-Lewis 0.08439 ( 0.136% of 62) ================== ============================ Total non-Lewis 1.19664 ( 1.930% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.84598) BD ( 1)Cl 1 - F 2 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 -0.1510 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 0.3418 ( 78.29%) 0.8848* F 2 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0200 -0.0016 0.0000 0.0000 0.0008 0.0337 0.0204 2. (1.84598) BD ( 1)Cl 1 - F 3 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 0.1510 -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 -0.3418 ( 78.29%) 0.8848* F 3 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0200 0.0016 0.0000 0.0008 0.0000 0.0337 -0.0204 3. (1.79545) BD ( 1)Cl 1 - F 4 ( 26.21%) 0.5120*Cl 1 s( 11.01%)p 5.09( 56.10%)d 2.99( 32.88%) 0.0000 0.0000 0.3206 0.0857 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7090 0.2416 0.0000 0.0000 0.0000 0.0000 0.5734 ( 73.79%) 0.8590* F 4 s( 6.56%)p14.22( 93.25%)d 0.03( 0.19%) 0.0000 0.2559 -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 4. (1.84598) BD ( 1)Cl 1 - F 5 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 0.1510 -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 -0.3418 ( 78.29%) 0.8848* F 5 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0200 0.0016 0.0000 0.0000 0.0008 -0.0337 -0.0204 5. (1.84598) BD ( 1)Cl 1 - F 6 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 -0.1510 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 0.3418 ( 78.29%) 0.8848* F 6 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0200 -0.0016 0.0000 0.0008 0.0000 -0.0337 0.0204 6. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99995) CR ( 2)Cl 1 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 8. (1.99998) CR ( 3)Cl 1 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 9. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (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 13. (1.99998) 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 14. (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 15. (1.99999) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99828) LP ( 1)Cl 1 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 0.0318 0.0000 0.0000 0.0000 0.0000 0.0249 17. (1.99792) LP ( 1) F 2 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 0.2706 -0.0016 -0.2349 0.0007 0.0000 0.0000 0.0060 -0.0007 -0.0006 18. (1.96310) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0022 0.0000 0.0000 0.0000 19. (1.95906) LP ( 3) F 2 s( 4.84%)p19.66( 95.09%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0000 0.0000 0.0850 0.0027 0.9714 -0.0024 0.0000 0.0000 -0.0260 0.0012 0.0032 20. (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 -0.2706 0.0016 0.0000 0.0000 -0.2349 0.0007 0.0000 -0.0060 0.0000 0.0007 -0.0006 21. (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 22. (1.95906) LP ( 3) F 3 s( 4.84%)p19.66( 95.09%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 -0.0850 -0.0027 0.0000 0.0000 0.9714 -0.0024 0.0000 0.0260 0.0000 -0.0012 0.0032 23. (1.99773) LP ( 1) F 4 s( 93.43%)p 0.07( 6.57%)d 0.00( 0.00%) 0.0000 0.9666 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.2563 0.0005 0.0000 0.0000 0.0000 0.0000 0.0020 24. (1.97395) LP ( 2) F 4 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 25. (1.97395) LP ( 3) F 4 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 26. (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 0.0000 0.0000 -0.2706 0.0016 -0.2349 0.0007 0.0000 0.0000 -0.0060 -0.0007 -0.0006 27. (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 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0268 0.0022 0.0000 0.0000 0.0000 28. (1.95906) LP ( 3) F 5 s( 4.84%)p19.66( 95.09%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0000 0.0000 -0.0850 -0.0027 0.9714 -0.0024 0.0000 0.0000 0.0260 0.0012 0.0032 29. (1.99792) LP ( 1) F 6 s( 87.16%)p 0.15( 12.84%)d 0.00( 0.00%) 0.0000 0.9336 -0.0021 -0.0006 0.2706 -0.0016 0.0000 0.0000 -0.2349 0.0007 0.0000 0.0060 0.0000 0.0007 -0.0006 30. (1.96310) LP ( 2) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 -0.0268 0.0000 0.0022 0.0000 0.0000 31. (1.95906) LP ( 3) F 6 s( 4.84%)p19.66( 95.09%)d 0.01( 0.07%) 0.0000 0.2199 -0.0022 -0.0013 0.0850 0.0027 0.0000 0.0000 0.9714 -0.0024 0.0000 -0.0260 0.0000 -0.0012 0.0032 32. (0.01842) RY*( 1)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 33. (0.01492) RY*( 2)Cl 1 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9326 0.0000 0.0000 0.0000 34. (0.01492) RY*( 3)Cl 1 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.9326 0.0000 0.0000 35. (0.00725) RY*( 4)Cl 1 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9331 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3590 0.0000 0.0000 36. (0.00725) RY*( 5)Cl 1 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3590 0.0000 0.0000 0.0000 37. (0.00595) RY*( 6)Cl 1 s( 26.70%)p 2.58( 68.80%)d 0.17( 4.50%) 0.0000 0.0000 0.0285 0.5156 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.8287 0.0000 0.0000 0.0000 0.0000 0.2122 38. (0.00037) RY*( 7)Cl 1 s( 67.10%)p 0.26( 17.30%)d 0.23( 15.60%) 0.0000 0.0000 0.0143 0.8094 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0760 0.4089 0.0000 0.0000 0.0000 0.0000 -0.3949 39. (0.00000) RY*( 8)Cl 1 s( 99.62%)p 0.00( 0.14%)d 0.00( 0.24%) 40. (0.00068) RY*( 1) F 2 s( 84.07%)p 0.11( 9.13%)d 0.08( 6.80%) 0.0000 0.0039 0.8804 -0.2559 0.0000 0.0000 -0.0049 0.3010 -0.0020 0.0255 0.0000 0.0000 -0.0636 0.2118 0.1384 41. (0.00064) RY*( 2) F 2 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 -0.5463 -0.0338 0.0000 0.0000 0.0000 42. (0.00047) RY*( 3) F 2 s( 32.18%)p 1.26( 40.55%)d 0.85( 27.27%) 0.0000 0.0005 0.3234 0.4661 0.0000 0.0000 0.0015 -0.6340 0.0146 -0.0574 0.0000 0.0000 0.4590 0.2477 0.0261 43. (0.00021) RY*( 4) F 2 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0624 0.1647 0.0000 0.0000 0.0056 -0.1389 -0.0053 0.8783 0.0000 0.0000 -0.3296 0.0935 -0.2466 44. (0.00008) RY*( 5) F 2 s( 27.77%)p 0.02( 0.66%)d 2.58( 71.57%) 45. (0.00005) RY*( 6) F 2 s( 0.00%)p 1.00( 15.83%)d 5.32( 84.17%) 46. (0.00003) RY*( 7) F 2 s( 12.98%)p 0.46( 6.01%)d 6.24( 81.01%) 47. (0.00002) RY*( 8) F 2 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 48. (0.00000) RY*( 9) F 2 s( 35.87%)p 1.32( 47.47%)d 0.46( 16.65%) 49. (0.00001) RY*(10) F 2 s( 4.03%)p 4.30( 17.33%)d19.49( 78.63%) 50. (0.00068) RY*( 1) F 3 s( 84.07%)p 0.11( 9.13%)d 0.08( 6.80%) 0.0000 0.0039 0.8804 -0.2559 0.0049 -0.3010 0.0000 0.0000 -0.0020 0.0255 0.0000 0.0636 0.0000 -0.2118 0.1384 51. (0.00064) RY*( 2) F 3 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.5463 0.0000 -0.0338 0.0000 0.0000 52. (0.00047) RY*( 3) F 3 s( 32.18%)p 1.26( 40.55%)d 0.85( 27.27%) 0.0000 0.0005 0.3234 0.4661 -0.0015 0.6340 0.0000 0.0000 0.0146 -0.0574 0.0000 -0.4590 0.0000 -0.2477 0.0261 53. (0.00021) RY*( 4) F 3 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0624 0.1647 -0.0056 0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 0.3296 0.0000 -0.0935 -0.2466 54. (0.00008) RY*( 5) F 3 s( 27.77%)p 0.02( 0.66%)d 2.58( 71.57%) 55. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 15.83%)d 5.32( 84.17%) 56. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 57. (0.00003) RY*( 8) F 3 s( 12.98%)p 0.46( 6.01%)d 6.24( 81.01%) 58. (0.00000) RY*( 9) F 3 s( 35.87%)p 1.32( 47.47%)d 0.46( 16.65%) 59. (0.00001) RY*(10) F 3 s( 4.03%)p 4.30( 17.33%)d19.49( 78.63%) 60. (0.00450) RY*( 1) F 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0325 61. (0.00077) RY*( 2) F 4 s( 0.00%)p 1.00( 76.71%)d 0.30( 23.29%) 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.0000 0.4826 0.0000 0.0000 0.0000 62. (0.00077) RY*( 3) F 4 s( 0.00%)p 1.00( 76.71%)d 0.30( 23.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.4826 0.0000 0.0000 63. (0.00019) RY*( 4) F 4 s( 30.07%)p 1.62( 48.77%)d 0.70( 21.17%) 0.0000 -0.0081 0.0162 0.5480 0.0000 0.0000 0.0000 0.0000 -0.0266 0.6978 0.0000 0.0000 0.0000 0.0000 0.4601 64. (0.00008) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 65. (0.00007) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 66. (0.00006) RY*( 7) F 4 s( 0.00%)p 1.00( 23.38%)d 3.28( 76.62%) 67. (0.00006) RY*( 8) F 4 s( 0.00%)p 1.00( 23.38%)d 3.28( 76.62%) 68. (0.00001) RY*( 9) F 4 s( 62.09%)p 0.61( 37.91%)d 0.00( 0.00%) 69. (0.00002) RY*(10) F 4 s( 7.97%)p 1.69( 13.50%)d 9.86( 78.54%) 70. (0.00068) RY*( 1) F 5 s( 84.07%)p 0.11( 9.13%)d 0.08( 6.80%) 0.0000 0.0039 0.8804 -0.2559 0.0000 0.0000 0.0049 -0.3010 -0.0020 0.0255 0.0000 0.0000 0.0636 0.2118 0.1384 71. (0.00064) RY*( 2) F 5 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 0.5463 -0.0338 0.0000 0.0000 0.0000 72. (0.00047) RY*( 3) F 5 s( 32.18%)p 1.26( 40.55%)d 0.85( 27.27%) 0.0000 0.0005 0.3234 0.4661 0.0000 0.0000 -0.0015 0.6340 0.0146 -0.0574 0.0000 0.0000 -0.4590 0.2477 0.0261 73. (0.00021) RY*( 4) F 5 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0624 0.1647 0.0000 0.0000 -0.0056 0.1389 -0.0053 0.8783 0.0000 0.0000 0.3296 0.0935 -0.2466 74. (0.00008) RY*( 5) F 5 s( 27.77%)p 0.02( 0.66%)d 2.58( 71.57%) 75. (0.00005) RY*( 6) F 5 s( 0.00%)p 1.00( 15.83%)d 5.32( 84.17%) 76. (0.00003) RY*( 7) F 5 s( 12.98%)p 0.46( 6.01%)d 6.24( 81.01%) 77. (0.00002) RY*( 8) F 5 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 78. (0.00000) RY*( 9) F 5 s( 35.87%)p 1.32( 47.47%)d 0.46( 16.65%) 79. (0.00001) RY*(10) F 5 s( 4.03%)p 4.30( 17.33%)d19.49( 78.63%) 80. (0.00068) RY*( 1) F 6 s( 84.07%)p 0.11( 9.13%)d 0.08( 6.80%) 0.0000 0.0039 0.8804 -0.2559 -0.0049 0.3010 0.0000 0.0000 -0.0020 0.0255 0.0000 -0.0636 0.0000 -0.2118 0.1384 81. (0.00064) RY*( 2) F 6 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 -0.5463 0.0000 -0.0338 0.0000 0.0000 82. (0.00047) RY*( 3) F 6 s( 32.18%)p 1.26( 40.55%)d 0.85( 27.27%) 0.0000 0.0005 0.3234 0.4661 0.0015 -0.6340 0.0000 0.0000 0.0146 -0.0574 0.0000 0.4590 0.0000 -0.2477 0.0261 83. (0.00021) RY*( 4) F 6 s( 3.10%)p25.49( 79.08%)d 5.74( 17.82%) 0.0000 -0.0016 0.0624 0.1647 0.0056 -0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 -0.3296 0.0000 -0.0935 -0.2466 84. (0.00008) RY*( 5) F 6 s( 27.77%)p 0.02( 0.66%)d 2.58( 71.57%) 85. (0.00005) RY*( 6) F 6 s( 0.00%)p 1.00( 15.83%)d 5.32( 84.17%) 86. (0.00002) RY*( 7) F 6 s( 0.00%)p 1.00( 14.20%)d 6.04( 85.80%) 87. (0.00003) RY*( 8) F 6 s( 12.98%)p 0.46( 6.01%)d 6.24( 81.01%) 88. (0.00000) RY*( 9) F 6 s( 35.87%)p 1.32( 47.47%)d 0.46( 16.65%) 89. (0.00001) RY*(10) F 6 s( 4.03%)p 4.30( 17.33%)d19.49( 78.63%) 90. (0.22306) BD*( 1)Cl 1 - F 2 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 -0.1510 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 0.3418 ( 21.71%) -0.4659* F 2 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0200 -0.0016 0.0000 0.0000 0.0008 0.0337 0.0204 91. (0.22306) BD*( 1)Cl 1 - F 3 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 0.1510 -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 -0.3418 ( 21.71%) -0.4659* F 3 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0200 0.0016 0.0000 0.0008 0.0000 0.0337 -0.0204 92. (0.22003) BD*( 1)Cl 1 - F 4 ( 73.79%) 0.8590*Cl 1 s( 11.01%)p 5.09( 56.10%)d 2.99( 32.88%) 0.0000 0.0000 0.3206 0.0857 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7090 0.2416 0.0000 0.0000 0.0000 0.0000 0.5734 ( 26.21%) -0.5120* F 4 s( 6.56%)p14.22( 93.25%)d 0.03( 0.19%) 0.0000 0.2559 -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 93. (0.22306) BD*( 1)Cl 1 - F 5 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 0.1510 -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 -0.3418 ( 21.71%) -0.4659* F 5 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0200 0.0016 0.0000 0.0000 0.0008 -0.0337 -0.0204 94. (0.22306) BD*( 1)Cl 1 - F 6 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.84( 59.49%)d 9.79( 36.75%) 0.0000 0.0000 -0.1510 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 0.3418 ( 21.71%) -0.4659* F 6 s( 8.00%)p11.48( 91.84%)d 0.02( 0.15%) 0.0000 -0.2827 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0200 -0.0016 0.0000 0.0008 0.0000 -0.0337 0.0204 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)Cl 1 - F 2 94.4 90.0 121.7 90.0 27.2 88.7 270.0 3.2 2. BD ( 1)Cl 1 - F 3 94.4 180.0 121.7 180.0 27.2 88.7 0.0 3.2 4. BD ( 1)Cl 1 - F 5 94.4 270.0 121.7 270.0 27.2 88.7 90.0 3.2 5. BD ( 1)Cl 1 - F 6 94.4 0.0 121.7 0.0 27.2 88.7 180.0 3.2 18. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 2 -- -- 5.2 90.0 -- -- -- -- 21. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 3) F 3 -- -- 5.2 180.0 -- -- -- -- 24. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 25. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 27. LP ( 2) F 5 -- -- 90.0 0.0 -- -- -- -- 28. LP ( 3) F 5 -- -- 5.2 270.0 -- -- -- -- 30. LP ( 2) F 6 -- -- 90.0 90.0 -- -- -- -- 31. LP ( 3) F 6 -- -- 5.2 0.0 -- -- -- -- 90. BD*( 1)Cl 1 - F 2 94.4 90.0 121.7 90.0 27.2 88.7 270.0 3.2 91. BD*( 1)Cl 1 - F 3 94.4 180.0 121.7 180.0 27.2 88.7 0.0 3.2 93. BD*( 1)Cl 1 - F 5 94.4 270.0 121.7 270.0 27.2 88.7 90.0 3.2 94. BD*( 1)Cl 1 - F 6 94.4 0.0 121.7 0.0 27.2 88.7 180.0 3.2 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)Cl 1 - F 2 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 1. BD ( 1)Cl 1 - F 2 / 60. RY*( 1) F 4 1.71 1.88 0.053 1. BD ( 1)Cl 1 - F 2 / 90. BD*( 1)Cl 1 - F 2 7.55 0.80 0.070 1. BD ( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 3 8.39 0.80 0.074 1. BD ( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 30.03 0.74 0.136 1. BD ( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 94.76 0.80 0.249 1. BD ( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 8.39 0.80 0.074 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 2. BD ( 1)Cl 1 - F 3 / 60. RY*( 1) F 4 1.71 1.88 0.053 2. BD ( 1)Cl 1 - F 3 / 90. BD*( 1)Cl 1 - F 2 8.39 0.80 0.074 2. BD ( 1)Cl 1 - F 3 / 91. BD*( 1)Cl 1 - F 3 7.55 0.80 0.070 2. BD ( 1)Cl 1 - F 3 / 92. BD*( 1)Cl 1 - F 4 30.03 0.74 0.136 2. BD ( 1)Cl 1 - F 3 / 93. BD*( 1)Cl 1 - F 5 8.39 0.80 0.074 2. BD ( 1)Cl 1 - F 3 / 94. BD*( 1)Cl 1 - F 6 94.76 0.80 0.249 3. BD ( 1)Cl 1 - F 4 / 37. RY*( 6)Cl 1 2.18 1.45 0.053 3. BD ( 1)Cl 1 - F 4 / 60. RY*( 1) F 4 5.54 1.95 0.098 3. BD ( 1)Cl 1 - F 4 / 63. RY*( 4) F 4 2.41 3.31 0.084 3. BD ( 1)Cl 1 - F 4 / 68. RY*( 9) F 4 1.27 4.83 0.074 3. BD ( 1)Cl 1 - F 4 / 90. BD*( 1)Cl 1 - F 2 44.24 0.87 0.176 3. BD ( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 44.24 0.87 0.176 3. BD ( 1)Cl 1 - F 4 / 92. BD*( 1)Cl 1 - F 4 6.24 0.81 0.064 3. BD ( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 44.24 0.87 0.176 3. BD ( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 44.24 0.87 0.176 4. BD ( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 4. BD ( 1)Cl 1 - F 5 / 60. RY*( 1) F 4 1.71 1.88 0.053 4. BD ( 1)Cl 1 - F 5 / 90. BD*( 1)Cl 1 - F 2 94.76 0.80 0.249 4. BD ( 1)Cl 1 - F 5 / 91. BD*( 1)Cl 1 - F 3 8.39 0.80 0.074 4. BD ( 1)Cl 1 - F 5 / 92. BD*( 1)Cl 1 - F 4 30.03 0.74 0.136 4. BD ( 1)Cl 1 - F 5 / 93. BD*( 1)Cl 1 - F 5 7.55 0.80 0.070 4. BD ( 1)Cl 1 - F 5 / 94. BD*( 1)Cl 1 - F 6 8.39 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 5. BD ( 1)Cl 1 - F 6 / 60. RY*( 1) F 4 1.71 1.88 0.053 5. BD ( 1)Cl 1 - F 6 / 90. BD*( 1)Cl 1 - F 2 8.39 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 91. BD*( 1)Cl 1 - F 3 94.76 0.80 0.249 5. BD ( 1)Cl 1 - F 6 / 92. BD*( 1)Cl 1 - F 4 30.03 0.74 0.136 5. BD ( 1)Cl 1 - F 6 / 93. BD*( 1)Cl 1 - F 5 8.39 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 94. BD*( 1)Cl 1 - F 6 7.55 0.80 0.070 7. CR ( 2)Cl 1 / 92. BD*( 1)Cl 1 - F 4 1.24 10.61 0.109 11. CR ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 1.92 24.72 0.206 12. CR ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 1.92 24.72 0.206 13. CR ( 1) F 4 / 90. BD*( 1)Cl 1 - F 2 0.65 24.77 0.120 13. CR ( 1) F 4 / 91. BD*( 1)Cl 1 - F 3 0.65 24.77 0.120 13. CR ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 0.65 24.77 0.120 13. CR ( 1) F 4 / 94. BD*( 1)Cl 1 - F 6 0.65 24.77 0.120 14. CR ( 1) F 5 / 90. BD*( 1)Cl 1 - F 2 1.92 24.72 0.206 15. CR ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 1.92 24.72 0.206 16. LP ( 1)Cl 1 / 92. BD*( 1)Cl 1 - F 4 6.37 1.01 0.076 17. LP ( 1) F 2 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 17. LP ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 5.62 1.34 0.082 18. LP ( 2) F 2 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 18. LP ( 2) F 2 / 91. BD*( 1)Cl 1 - F 3 2.52 0.59 0.036 18. LP ( 2) F 2 / 94. BD*( 1)Cl 1 - F 6 2.52 0.59 0.036 19. LP ( 3) F 2 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 19. LP ( 3) F 2 / 92. BD*( 1)Cl 1 - F 4 1.36 0.58 0.026 19. LP ( 3) F 2 / 93. BD*( 1)Cl 1 - F 5 3.10 0.64 0.042 20. LP ( 1) F 3 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 20. LP ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 5.62 1.34 0.082 21. LP ( 2) F 3 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 21. LP ( 2) F 3 / 90. BD*( 1)Cl 1 - F 2 2.52 0.59 0.036 21. LP ( 2) F 3 / 93. BD*( 1)Cl 1 - F 5 2.52 0.59 0.036 22. LP ( 3) F 3 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 22. LP ( 3) F 3 / 92. BD*( 1)Cl 1 - F 4 1.36 0.58 0.026 22. LP ( 3) F 3 / 94. BD*( 1)Cl 1 - F 6 3.10 0.64 0.042 23. LP ( 1) F 4 / 37. RY*( 6)Cl 1 2.84 2.02 0.068 23. LP ( 1) F 4 / 90. BD*( 1)Cl 1 - F 2 1.62 1.44 0.046 23. LP ( 1) F 4 / 91. BD*( 1)Cl 1 - F 3 1.62 1.44 0.046 23. LP ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 1.62 1.44 0.046 23. LP ( 1) F 4 / 94. BD*( 1)Cl 1 - F 6 1.62 1.44 0.046 24. LP ( 2) F 4 / 33. RY*( 2)Cl 1 2.11 1.07 0.042 24. LP ( 2) F 4 / 36. RY*( 5)Cl 1 1.04 1.05 0.030 24. LP ( 2) F 4 / 91. BD*( 1)Cl 1 - F 3 2.39 0.64 0.037 24. LP ( 2) F 4 / 94. BD*( 1)Cl 1 - F 6 2.39 0.64 0.037 25. LP ( 3) F 4 / 34. RY*( 3)Cl 1 2.11 1.07 0.042 25. LP ( 3) F 4 / 35. RY*( 4)Cl 1 1.04 1.05 0.030 25. LP ( 3) F 4 / 90. BD*( 1)Cl 1 - F 2 2.39 0.64 0.037 25. LP ( 3) F 4 / 93. BD*( 1)Cl 1 - F 5 2.39 0.64 0.037 26. LP ( 1) F 5 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 26. LP ( 1) F 5 / 90. BD*( 1)Cl 1 - F 2 5.62 1.34 0.082 27. LP ( 2) F 5 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 27. LP ( 2) F 5 / 91. BD*( 1)Cl 1 - F 3 2.52 0.59 0.036 27. LP ( 2) F 5 / 94. BD*( 1)Cl 1 - F 6 2.52 0.59 0.036 28. LP ( 3) F 5 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 28. LP ( 3) F 5 / 90. BD*( 1)Cl 1 - F 2 3.10 0.64 0.042 28. LP ( 3) F 5 / 92. BD*( 1)Cl 1 - F 4 1.36 0.58 0.026 29. LP ( 1) F 6 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 29. LP ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 5.62 1.34 0.082 30. LP ( 2) F 6 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 30. LP ( 2) F 6 / 90. BD*( 1)Cl 1 - F 2 2.52 0.59 0.036 30. LP ( 2) F 6 / 93. BD*( 1)Cl 1 - F 5 2.52 0.59 0.036 31. LP ( 3) F 6 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 31. LP ( 3) F 6 / 91. BD*( 1)Cl 1 - F 3 3.10 0.64 0.042 31. LP ( 3) F 6 / 92. BD*( 1)Cl 1 - F 4 1.36 0.58 0.026 90. BD*( 1)Cl 1 - F 2 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 90. BD*( 1)Cl 1 - F 2 / 60. RY*( 1) F 4 1.88 1.09 0.120 90. BD*( 1)Cl 1 - F 2 / 63. RY*( 4) F 4 0.75 2.45 0.114 91. BD*( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 91. BD*( 1)Cl 1 - F 3 / 60. RY*( 1) F 4 1.88 1.09 0.120 91. BD*( 1)Cl 1 - F 3 / 63. RY*( 4) F 4 0.75 2.45 0.114 92. BD*( 1)Cl 1 - F 4 / 38. RY*( 7)Cl 1 4.09 0.79 0.153 92. BD*( 1)Cl 1 - F 4 / 69. RY*( 10) F 4 0.75 1.86 0.101 92. BD*( 1)Cl 1 - F 4 / 90. BD*( 1)Cl 1 - F 2 168.09 0.05 0.179 92. BD*( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 168.09 0.05 0.179 92. BD*( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 168.09 0.05 0.179 92. BD*( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 168.09 0.05 0.179 93. BD*( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 93. BD*( 1)Cl 1 - F 5 / 60. RY*( 1) F 4 1.88 1.09 0.120 93. BD*( 1)Cl 1 - F 5 / 63. RY*( 4) F 4 0.75 2.45 0.114 94. BD*( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 94. BD*( 1)Cl 1 - F 6 / 60. RY*( 1) F 4 1.88 1.09 0.120 94. BD*( 1)Cl 1 - F 6 / 63. RY*( 4) F 4 0.75 2.45 0.114 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Cl) 1. BD ( 1)Cl 1 - F 2 1.84598 -0.64118 93(g),92(g),91(g),94(g) 90(g),60(v),37(g) 2. BD ( 1)Cl 1 - F 3 1.84598 -0.64118 94(g),92(g),90(g),93(g) 91(g),60(v),37(g) 3. BD ( 1)Cl 1 - F 4 1.79545 -0.71231 90(g),91(g),93(g),94(g) 92(g),60(g),63(g),37(g) 68(g) 4. BD ( 1)Cl 1 - F 5 1.84598 -0.64118 90(g),92(g),91(g),94(g) 93(g),60(v),37(g) 5. BD ( 1)Cl 1 - F 6 1.84598 -0.64118 91(g),92(g),90(g),93(g) 94(g),60(v),37(g) 6. CR ( 1)Cl 1 2.00000 -101.19729 7. CR ( 2)Cl 1 1.99995 -10.50783 92(g) 8. CR ( 3)Cl 1 1.99998 -7.58695 9. CR ( 4)Cl 1 1.99998 -7.58695 10. CR ( 5)Cl 1 1.99998 -7.58109 11. CR ( 1) F 2 1.99999 -24.56897 93(v) 12. CR ( 1) F 3 1.99999 -24.56897 94(v) 13. CR ( 1) F 4 1.99998 -24.61488 90(v),91(v),93(v),94(v) 14. CR ( 1) F 5 1.99999 -24.56897 90(v) 15. CR ( 1) F 6 1.99999 -24.56897 91(v) 16. LP ( 1)Cl 1 1.99828 -0.90818 92(g) 17. LP ( 1) F 2 1.99792 -1.18590 93(v),35(v),92(v) 18. LP ( 2) F 2 1.96310 -0.43926 32(v),91(v),94(v) 19. LP ( 3) F 2 1.95906 -0.48161 34(v),93(v),92(v) 20. LP ( 1) F 3 1.99792 -1.18590 94(v),36(v),92(v) 21. LP ( 2) F 3 1.96310 -0.43926 32(v),90(v),93(v) 22. LP ( 3) F 3 1.95906 -0.48161 33(v),94(v),92(v) 23. LP ( 1) F 4 1.99773 -1.28389 37(v),90(v),91(v),93(v) 94(v) 24. LP ( 2) F 4 1.97395 -0.48154 91(v),94(v),33(v),36(v) 25. LP ( 3) F 4 1.97395 -0.48154 90(v),93(v),34(v),35(v) 26. LP ( 1) F 5 1.99792 -1.18590 90(v),35(v),92(v) 27. LP ( 2) F 5 1.96310 -0.43926 32(v),91(v),94(v) 28. LP ( 3) F 5 1.95906 -0.48161 34(v),90(v),92(v) 29. LP ( 1) F 6 1.99792 -1.18590 91(v),36(v),92(v) 30. LP ( 2) F 6 1.96310 -0.43926 32(v),90(v),93(v) 31. LP ( 3) F 6 1.95906 -0.48161 33(v),91(v),92(v) 32. RY*( 1)Cl 1 0.01842 0.64206 33. RY*( 2)Cl 1 0.01492 0.58615 34. RY*( 3)Cl 1 0.01492 0.58615 35. RY*( 4)Cl 1 0.00725 0.57318 36. RY*( 5)Cl 1 0.00725 0.57318 37. RY*( 6)Cl 1 0.00595 0.73297 38. RY*( 7)Cl 1 0.00037 0.89572 39. RY*( 8)Cl 1 0.00000 4.14442 40. RY*( 1) F 2 0.00068 1.33058 41. RY*( 2) F 2 0.00064 1.54324 42. RY*( 3) F 2 0.00047 2.11594 43. RY*( 4) F 2 0.00021 1.50406 44. RY*( 5) F 2 0.00008 2.15035 45. RY*( 6) F 2 0.00005 1.69970 46. RY*( 7) F 2 0.00003 2.23640 47. RY*( 8) F 2 0.00002 1.71170 48. RY*( 9) F 2 0.00000 3.32664 49. RY*( 10) F 2 0.00001 1.90091 50. RY*( 1) F 3 0.00068 1.33058 51. RY*( 2) F 3 0.00064 1.54324 52. RY*( 3) F 3 0.00047 2.11594 53. RY*( 4) F 3 0.00021 1.50406 54. RY*( 5) F 3 0.00008 2.15035 55. RY*( 6) F 3 0.00005 1.69970 56. RY*( 7) F 3 0.00002 1.71170 57. RY*( 8) F 3 0.00003 2.23640 58. RY*( 9) F 3 0.00000 3.32664 59. RY*( 10) F 3 0.00001 1.90091 60. RY*( 1) F 4 0.00450 1.24227 61. RY*( 2) F 4 0.00077 1.48565 62. RY*( 3) F 4 0.00077 1.48565 63. RY*( 4) F 4 0.00019 2.60056 64. RY*( 5) F 4 0.00008 1.84117 65. RY*( 6) F 4 0.00007 1.77225 66. RY*( 7) F 4 0.00006 1.61546 67. RY*( 8) F 4 0.00006 1.61546 68. RY*( 9) F 4 0.00001 4.11753 69. RY*( 10) F 4 0.00002 1.96514 70. RY*( 1) F 5 0.00068 1.33058 71. RY*( 2) F 5 0.00064 1.54324 72. RY*( 3) F 5 0.00047 2.11594 73. RY*( 4) F 5 0.00021 1.50406 74. RY*( 5) F 5 0.00008 2.15035 75. RY*( 6) F 5 0.00005 1.69970 76. RY*( 7) F 5 0.00003 2.23640 77. RY*( 8) F 5 0.00002 1.71170 78. RY*( 9) F 5 0.00000 3.32664 79. RY*( 10) F 5 0.00001 1.90091 80. RY*( 1) F 6 0.00068 1.33058 81. RY*( 2) F 6 0.00064 1.54324 82. RY*( 3) F 6 0.00047 2.11594 83. RY*( 4) F 6 0.00021 1.50406 84. RY*( 5) F 6 0.00008 2.15035 85. RY*( 6) F 6 0.00005 1.69970 86. RY*( 7) F 6 0.00002 1.71170 87. RY*( 8) F 6 0.00003 2.23640 88. RY*( 9) F 6 0.00000 3.32664 89. RY*( 10) F 6 0.00001 1.90091 90. BD*( 1)Cl 1 - F 2 0.22306 0.15385 91(g),93(g),94(g),92(g) 37(g),60(v),63(v) 91. BD*( 1)Cl 1 - F 3 0.22306 0.15385 90(g),94(g),93(g),92(g) 37(g),60(v),63(v) 92. BD*( 1)Cl 1 - F 4 0.22003 0.10093 90(g),91(g),93(g),94(g) 38(g),69(g) 93. BD*( 1)Cl 1 - F 5 0.22306 0.15385 94(g),90(g),91(g),92(g) 37(g),60(v),63(v) 94. BD*( 1)Cl 1 - F 6 0.22306 0.15385 93(g),91(g),90(g),92(g) 37(g),60(v),63(v) ------------------------------- Total Lewis 60.80336 ( 98.0699%) Valence non-Lewis 1.11225 ( 1.7940%) Rydberg non-Lewis 0.08439 ( 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 --- -11.4141 0.0031 0.0040 0.0044 5.3881 5.3881 Low frequencies --- 259.0932 280.1445 280.1445 Diagonal vibrational polarizability: 16.7938675 16.7938675 7.7369637 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 -- 259.0932 280.1445 280.1445 Red. masses -- 18.9984 19.3538 19.3538 Frc consts -- 0.7514 0.8949 0.8949 IR Inten -- 0.0000 0.0022 0.0022 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 0.00 -0.15 0.00 -0.15 0.00 0.00 2 9 0.00 0.04 0.50 0.00 -0.23 0.17 0.57 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 0.00 0.00 0.00 -0.41 0.00 -0.41 0.00 0.00 5 9 0.00 -0.04 0.50 0.00 -0.23 -0.17 0.57 0.00 0.00 6 9 -0.04 0.00 -0.50 0.00 0.57 0.00 -0.23 0.00 0.17 4 5 6 B1 E E Frequencies -- 347.2744 452.4251 452.4251 Red. masses -- 18.9984 19.4144 19.4144 Frc consts -- 1.3499 2.3414 2.3414 IR Inten -- 0.0000 0.0601 0.0601 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.16 0.00 2 9 0.50 0.00 0.00 0.16 0.00 0.00 0.00 -0.35 -0.32 3 9 0.00 -0.50 0.00 -0.35 0.00 0.32 0.00 0.16 0.00 4 9 0.00 0.00 0.00 0.68 0.00 0.00 0.00 0.68 0.00 5 9 -0.50 0.00 0.00 0.16 0.00 0.00 0.00 -0.35 0.32 6 9 0.00 0.50 0.00 -0.35 0.00 -0.32 0.00 0.16 0.00 7 8 9 A1 B2 A1 Frequencies -- 471.4341 521.4681 560.2518 Red. masses -- 21.9278 18.9984 19.0752 Frc consts -- 2.8714 3.0438 3.5277 IR Inten -- 27.9470 0.0000 7.1809 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 0.07 2 9 0.00 -0.22 -0.31 0.00 0.50 -0.04 0.00 -0.39 0.11 3 9 0.22 0.00 -0.31 0.50 0.00 0.04 0.39 0.00 0.11 4 9 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 -0.57 5 9 0.00 0.22 -0.31 0.00 -0.50 -0.04 0.00 0.39 0.11 6 9 -0.22 0.00 -0.31 -0.50 0.00 0.04 -0.39 0.00 0.11 10 11 12 A1 E E Frequencies -- 734.2822 804.4219 804.4219 Red. masses -- 23.6357 26.5034 26.5034 Frc consts -- 7.5083 10.1046 10.1046 IR Inten -- 74.8780 403.6096 403.6096 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.54 0.00 0.69 0.00 0.69 0.00 0.00 2 9 0.00 0.25 -0.09 0.00 -0.49 0.09 -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 0.00 -0.65 0.00 -0.09 0.00 -0.09 0.00 0.00 5 9 0.00 -0.25 -0.09 0.00 -0.49 -0.09 -0.09 0.00 0.00 6 9 0.25 0.00 -0.09 0.00 -0.09 0.00 -0.49 0.00 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 129.96087 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 532.26633 532.26633 778.45727 X -0.14971 0.98873 0.00000 Y 0.98873 0.14971 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): 3.39067 3.39067 2.31836 Zero-point vibrational energy 35695.3 (Joules/Mol) 8.53138 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 372.78 403.06 403.06 499.65 650.94 (Kelvin) 650.94 678.29 750.28 806.08 1056.47 1157.38 1157.38 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= -0.014958 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= -958.998622 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.282 21.107 74.664 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 10.028 Vibration 1 0.668 1.747 1.668 Vibration 2 0.680 1.710 1.533 Vibration 3 0.680 1.710 1.533 Vibration 4 0.725 1.581 1.179 Vibration 5 0.811 1.356 0.788 Vibration 6 0.811 1.356 0.788 Vibration 7 0.828 1.313 0.734 Vibration 8 0.876 1.202 0.607 Vibration 9 0.916 1.117 0.523 Q Log10(Q) Ln(Q) Total Bot 0.758984D+07 6.880233 15.842322 Total V=0 0.136072D+14 13.133770 30.241623 Vib (Bot) 0.310117D-05 -5.508474 -12.683730 Vib (Bot) 1 0.749994D+00 -0.124942 -0.287691 Vib (Bot) 2 0.686243D+00 -0.163522 -0.376524 Vib (Bot) 3 0.686243D+00 -0.163522 -0.376524 Vib (Bot) 4 0.532216D+00 -0.273912 -0.630706 Vib (Bot) 5 0.378293D+00 -0.422171 -0.972085 Vib (Bot) 6 0.378293D+00 -0.422171 -0.972085 Vib (Bot) 7 0.357357D+00 -0.446898 -1.029020 Vib (Bot) 8 0.309120D+00 -0.509872 -1.174024 Vib (Bot) 9 0.277347D+00 -0.556976 -1.282485 Vib (V=0) 0.555985D+01 0.745063 1.715571 Vib (V=0) 1 0.140138D+01 0.146557 0.337459 Vib (V=0) 2 0.134908D+01 0.130036 0.299420 Vib (V=0) 3 0.134908D+01 0.130036 0.299420 Vib (V=0) 4 0.123024D+01 0.089991 0.207211 Vib (V=0) 5 0.112698D+01 0.051917 0.119543 Vib (V=0) 6 0.112698D+01 0.051917 0.119543 Vib (V=0) 7 0.111458D+01 0.047110 0.108474 Vib (V=0) 8 0.108784D+01 0.036565 0.084194 Vib (V=0) 9 0.107177D+01 0.030102 0.069312 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582337D+08 7.765174 17.879974 Rotational 0.420274D+05 4.623533 10.646078 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000076987 2 9 0.000000000 0.000019183 0.000000614 3 9 -0.000019183 0.000000000 0.000000614 4 9 0.000000000 0.000000000 0.000074530 5 9 0.000000000 -0.000019183 0.000000614 6 9 0.000019183 0.000000000 0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076987 RMS 0.000026828 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074530 RMS 0.000018336 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 --- 0.09226 0.11885 0.12773 0.13963 0.17348 Eigenvalues --- 0.19315 0.19552 0.19738 0.23024 0.25000 Eigenvalues --- 0.27449 0.32030 Angle between quadratic step and forces= 17.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21015 0.00002 0.00000 0.00011 0.00011 3.21026 R2 3.21015 0.00002 0.00000 0.00011 0.00011 3.21026 R3 3.12388 -0.00007 0.00000 -0.00039 -0.00039 3.12349 R4 3.21015 0.00002 0.00000 0.00011 0.00011 3.21026 R5 3.21015 0.00002 0.00000 0.00011 0.00011 3.21026 A1 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A2 1.49355 0.00000 0.00000 0.00005 0.00005 1.49359 A3 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A4 1.49355 0.00000 0.00000 0.00005 0.00005 1.49359 A5 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A6 1.49355 0.00000 0.00000 0.00005 0.00005 1.49359 A7 1.49355 0.00000 0.00000 0.00005 0.00005 1.49359 A8 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A9 3.12968 0.00000 0.00000 0.00001 0.00001 3.12970 A10 3.12968 0.00000 0.00000 0.00001 0.00001 3.12970 A11 2.98756 0.00000 0.00000 0.00009 0.00009 2.98765 A12 3.29563 0.00000 0.00000 -0.00009 -0.00009 3.29554 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 -1.49378 0.00000 0.00000 -0.00005 -0.00005 -1.49382 D3 1.49378 0.00000 0.00000 0.00005 0.00005 1.49382 D4 -1.49378 0.00000 0.00000 -0.00005 -0.00005 -1.49382 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.919043D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6987 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6987 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6531 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.6987 -DE/DX = 0.0 ! ! R5 R(1,6) 1.6987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.6588 -DE/DX = 0.0 ! ! A2 A(2,1,4) 85.574 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.6588 -DE/DX = 0.0 ! ! A4 A(3,1,4) 85.574 -DE/DX = 0.0 ! ! A5 A(3,1,5) 89.6588 -DE/DX = 0.0 ! ! A6 A(4,1,5) 85.574 -DE/DX = 0.0 ! ! A7 A(4,1,6) 85.574 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.6588 -DE/DX = 0.0 ! ! A9 L(2,1,5,3,-1) 179.3176 -DE/DX = 0.0 ! ! A10 L(3,1,6,2,-1) 179.3176 -DE/DX = 0.0 ! ! A11 L(2,1,5,3,-2) 171.1743 -DE/DX = 0.0 ! ! A12 L(3,1,6,2,-2) 188.8257 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) -85.5872 -DE/DX = 0.0 ! ! D3 D(3,1,5,4) 85.5872 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) -85.5872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-011|Freq|RB3LYP|6-31G(d,p)|Cl1F5|THL33 18|18-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||cl5 optimization||0,1|Cl,0.,0.,0.4728673629|F,0.,1 .6936745974,0.3417733079|F,-1.6936745974,0.,0.3417733079|F,0.,0.,-1.18 02169834|F,0.,-1.6936745974,0.3417733079|F,1.6936745974,0.,0.341773307 9||Version=EM64W-G09RevD.01|State=1-A1|HF=-958.983664|RMSD=1.951e-009| RMSF=2.683e-005|ZeroPoint=0.0135956|Thermal=0.0195729|Dipole=0.,0.,0.3 286503|DipoleDeriv=3.0173419,0.,0.,0.,3.0173419,0.,0.,0.,1.6633325,-0. 2158977,0.,0.,0.,-1.160358,-0.0254172,0.,0.1844163,-0.2675711,-1.16035 8,0.,0.0254172,0.,-0.2158977,0.,-0.1844163,0.,-0.2675711,-0.2648304,0. ,0.,0.,-0.2648304,0.,0.,0.,-0.5930482,-0.2158977,0.,0.,0.,-1.160358,0. 0254172,0.,-0.1844163,-0.2675711,-1.160358,0.,-0.0254172,0.,-0.2158977 ,0.,0.1844163,0.,-0.2675711|Polar=33.2465807,0.,33.2465807,0.,0.,20.26 47676|PG=C04V [C4(F1Cl1),2SGV(F2)]|NImag=0||0.54783236,0.,0.54783236,0 .,0.,0.39621395,-0.05418087,0.,0.,0.04610253,0.,-0.18961805,0.04283827 ,0.,0.21318857,0.,0.04826546,-0.05760120,0.,-0.01030140,0.04996645,-0. 18961805,0.,-0.04283827,-0.00017614,-0.01333713,0.00389731,0.21318857, 0.,-0.05418087,0.,-0.02170016,-0.00017614,-0.00462207,0.,0.04610253,-0 .04826546,0.,-0.05760120,0.00462207,-0.00389731,0.00642463,0.01030140, 0.,0.04996645,-0.06023454,0.,0.,0.00563476,0.,0.,-0.01516816,0.,0.0379 6131,0.07930134,0.,-0.06023454,0.,0.,-0.01516816,-0.03796131,0.,0.0056 3476,0.,0.,0.07930134,0.,0.,-0.16580914,0.,-0.01550085,-0.01730441,0.0 1550085,0.,-0.01730441,0.,0.,0.23502678,-0.05418087,0.,0.,0.00279587,0 .,0.,-0.00017614,0.02170016,0.00462207,0.00563476,0.,0.,0.04610253,0., -0.18961805,-0.04283827,0.,-0.00805007,0.00924140,0.01333713,-0.000176 14,0.00389731,0.,-0.01516816,0.01550085,0.,0.21318857,0.,-0.04826546,- 0.05760120,0.,-0.00924140,0.01208991,0.00389731,0.00462207,0.00642463, 0.,0.03796131,-0.01730441,0.,0.01030140,0.04996645,-0.18961805,0.,0.04 283827,-0.00017614,0.01333713,-0.00389731,-0.00805007,0.,-0.00924140,- 0.01516816,0.,-0.01550085,-0.00017614,-0.01333713,-0.00389731,0.213188 57,0.,-0.05418087,0.,0.02170016,-0.00017614,-0.00462207,0.,0.00279587, 0.,0.,0.00563476,0.,-0.02170016,-0.00017614,0.00462207,0.,0.04610253,0 .04826546,0.,-0.05760120,-0.00462207,-0.00389731,0.00642463,0.00924140 ,0.,0.01208991,-0.03796131,0.,-0.01730441,-0.00462207,0.00389731,0.006 42463,-0.01030140,0.,0.04996645||0.,0.,0.00007699,0.,-0.00001918,-0.00 000061,0.00001918,0.,-0.00000061,0.,0.,-0.00007453,0.,0.00001918,-0.00 000061,-0.00001918,0.,-0.00000061|||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 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 Mon Mar 18 17:20:54 2019.